diff --git "a/smi-ted/finetune/moleculenet/qm9/test.csv" "b/smi-ted/finetune/moleculenet/qm9/test.csv" new file mode 100644--- /dev/null +++ "b/smi-ted/finetune/moleculenet/qm9/test.csv" @@ -0,0 +1,13390 @@ +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_73334,OC12COC3=NCC1C23,2.77955,2.06243,1.42862,2.7477,68.16,-0.2472,-0.0297,0.2175,892.6065,0.125382,-437.813789,-437.807089,-437.806145,-437.84444,27.558,-1580.210106543,-1590.226405201,-1599.116325204,-1469.681298792 +gdb_15108,N#CCC#CC1CO1,6.48014,0.79563,0.73933,2.5946,67.74,-0.2733,-0.0016,0.2717,1436.0782,0.094285,-361.413852,-361.405815,-361.404871,-361.448346,26.923,-1370.112563235,-1376.6242241281,-1383.735783625,-1284.74937642 +gdb_83532,CC1(C)C2COC1C2O,2.19042,1.916,1.30744,0.7977,77.8,-0.2304,0.0649,0.2954,1053.7226,0.182519,-424.193679,-424.185085,-424.184141,-424.225994,34.565,-1966.513432069,-1979.7846199101,-1991.6395199381,-1823.9095017831 +gdb_6727,CC(C)COC=NC,6.46703,0.7444,0.69868,2.7327,80.85,-0.2455,0.0276,0.2731,1691.0948,0.185874,-366.267864,-366.25756,-366.256616,-366.304176,35.58,-1904.642299687,-1916.839819629,-1928.695347166,-1766.936077146 +gdb_96689,CN=C(C(=O)N)N1CC1,2.1954,1.50527,0.9904,3.039,77.57,-0.2314,-0.0293,0.2022,1216.3968,0.146616,-435.26616,-435.256525,-435.255581,-435.301216,34.462,-1702.859250629,-1712.8102883511,-1722.886200364,-1581.363468085 +gdb_74419,CC12CC1C(=O)C(N)=N2,2.90276,1.49679,1.16017,0.9149,75.97,-0.2262,-0.0534,0.1728,1081.3204,0.136431,-418.040739,-418.032542,-418.031597,-418.072964,32.056,-1710.352335598,-1720.317806027,-1729.800094526,-1594.0736628801 +gdb_33624,N#CC12C3C4C3N1CC24,3.57869,1.66852,1.4804,4.7612,72.7,-0.2467,-0.0049,0.2418,890.7424,0.114702,-379.584444,-379.578237,-379.577293,-379.614964,25.291,-1561.0415891201,-1570.4793244801,-1578.776248478,-1457.319999001 +gdb_6184,CC1(CC(=O)CO1)C,3.7136,1.55941,1.46759,2.1445,67.64,-0.2418,-0.0226,0.2192,944.2922,0.152074,-384.975241,-384.967127,-384.966182,-385.007455,30.861,-1733.632291989,-1744.5383984091,-1754.614310422,-1613.4630634711 +gdb_39611,C1C=CCC11CN=CO1,3.94517,1.27603,1.26585,1.9064,76.0,-0.2442,0.0171,0.2613,1056.4305,0.149862,-401.978248,-401.970944,-401.97,-402.010517,28.416,-1819.7428420231,-1831.157858242,-1841.233770255,-1697.1144057341 +gdb_48382,O=CC1(CC1C#C)C=O,2.67252,1.24116,1.05707,2.8949,75.02,-0.2541,-0.0473,0.2069,1153.026,0.108788,-420.596689,-420.587688,-420.586744,-420.630656,32.137,-1592.9246939011,-1600.6091691151,-1608.906093113,-1491.470293799 +gdb_123238,C(CCNC=O)CCO,6.02696,0.41467,0.40742,3.4904,81.5,-0.2496,0.0338,0.2834,2618.5072,0.192887,-441.510039,-441.498824,-441.49788,-441.548913,38.08,-2016.0853880511,-2028.599800038,-2041.047696071,-1870.6037014911 +gdb_46483,O=C1OCC2(CO2)C1=O,3.1194,1.52781,1.10897,4.8789,59.54,-0.2606,-0.1014,0.1592,1013.5264,0.088461,-493.712284,-493.704866,-493.703922,-493.744918,26.645,-1392.4525111441,-1399.3519725991,-1406.462904587,-1303.0205559731 +gdb_42190,O=C(C#N)C12CN(C1)C2,3.14472,1.30328,1.07071,2.0745,70.97,-0.2523,-0.0985,0.1538,1100.3834,0.112972,-416.736368,-416.728633,-416.727689,-416.769743,28.002,-1519.6994136731,-1528.1776877721,-1536.47461177,-1417.513338077 +gdb_16897,CC1OC2CC2C=C1,3.99333,1.88075,1.43965,1.1,73.69,-0.2322,0.0141,0.2464,905.8063,0.154655,-347.795117,-347.787952,-347.787008,-347.826261,28.314,-1757.278713636,-1768.780953606,-1778.857493128,-1636.69407416 +gdb_111082,COC1C2CC1C(=O)N2,3.97014,1.11151,1.0881,4.1151,72.66,-0.2425,0.021,0.2635,1173.9701,0.148547,-439.079147,-439.071188,-439.070244,-439.111738,30.471,-1746.3820198511,-1757.3853901661,-1767.461302179,-1623.699617788 +gdb_95063,CC1CC2CC(CO1)O2,2.86404,1.53989,1.2368,0.7808,77.77,-0.2373,0.083,0.3203,1092.3323,0.184473,-424.221507,-424.213685,-424.212741,-424.253386,31.692,-1983.9757525211,-1997.7313773101,-2009.586277338,-1841.0982283111 +gdb_11391,OCC1OC(=N)C=C1,4.17685,1.54756,1.20337,2.1934,65.78,-0.2503,-0.0375,0.2128,964.856,0.119905,-399.817243,-399.810074,-399.80913,-399.848915,26.757,-1486.2255735771,-1495.058390261,-1503.355941768,-1385.46457092 +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_124210,CC(=N)Nc1[nH]ncn1,4.72497,1.02924,0.8497,1.0153,75.72,-0.2296,-0.0062,0.2234,1289.2904,0.127114,-430.279202,-430.271098,-430.270154,-430.31296,29.706,-1550.510733082,-1559.644754086,-1568.534674089,-1441.211215462 +gdb_74416,CC1=CC2(O)CC2(C)C1,2.72046,1.366,1.09254,1.2696,84.98,-0.2163,0.0253,0.2416,1210.1753,0.181042,-387.098924,-387.089625,-387.088681,-387.132119,36.278,-2043.7296695371,-2056.5590910421,-2068.41399107,-1901.933970843 +gdb_80209,NC1C2OC(=N)C12C#N,2.26611,1.62402,1.19463,4.2637,70.56,-0.2561,-0.0153,0.2408,1034.9926,0.101426,-432.836948,-432.829127,-432.828183,-432.869313,29.348,-1434.210097549,-1441.745225621,-1449.449153614,-1337.76761183 +gdb_22806,C1CNCC(=O)C1=NO,2.77385,1.40849,1.00236,3.173,73.56,-0.2273,-0.0558,0.1714,1157.6001,0.136786,-455.109686,-455.101452,-455.100508,-455.142888,31.0,-1616.941345858,-1626.882970945,-1636.365886953,-1501.019725761 +gdb_111968,COC1C=CN(C)C1=O,3.30066,1.22491,0.94337,3.6651,76.24,-0.2154,-0.0165,0.1989,1259.5623,0.146501,-439.107276,-439.097986,-439.097041,-439.141886,32.735,-1764.0332205121,-1774.2013763481,-1784.276660852,-1642.6177591201 +gdb_97483,CCC#CC#CC1CO1,9.11485,0.43565,0.42853,2.1411,101.25,-0.2327,-0.0209,0.2118,2529.7523,0.133854,-384.622583,-384.612758,-384.611813,-384.660314,33.555,-1745.5066447961,-1754.4517855911,-1763.93407409,-1633.2992504701 +gdb_118683,CCCC1(C)C(C)C1O,2.10385,1.04029,0.9406,1.2873,89.51,-0.2368,0.0605,0.2973,1496.739,0.226224,-389.486347,-389.474868,-389.473923,-389.52299,42.009,-2286.1558490161,-2301.1715118771,-2315.397768416,-2119.7818778101 +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_100747,[NH3+]CC(O)C(O)C([O-])=O,3.02057,1.03888,0.80847,5.4641,64.77,-0.269,0.0117,0.2807,1372.6939,0.147184,-513.389812,-513.380332,-513.379388,-513.424472,34.886,-1667.9753978101,-1678.023071918,-1688.0989839311,-1546.0792645241 +gdb_96017,OC1CCOC1C1CO1,2.7224,1.5256,1.21612,1.513,70.46,-0.2523,0.0749,0.3272,1071.6894,0.159969,-460.137992,-460.129715,-460.128771,-460.172008,31.253,-1795.2361055371,-1806.928480734,-1817.597388752,-1666.81450616 +gdb_11365,CNC1=NCC(=O)N1,6.2936,1.30895,1.09963,4.1904,64.12,-0.2276,0.0084,0.236,1036.0096,0.120204,-396.035309,-396.027555,-396.026611,-396.067531,27.856,-1462.188841332,-1470.653937742,-1478.951489249,-1361.412778459 +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_41143,C1OC2CC3OC=NC123,3.44626,1.74197,1.38462,1.43,67.91,-0.2464,0.0013,0.2478,912.0797,0.126425,-437.857763,-437.851274,-437.85033,-437.888649,25.782,-1607.8041873091,-1617.9528903661,-1626.842810369,-1497.4228441731 +gdb_38617,C1C2OC3C4CCC12C34,2.64432,2.21966,1.63094,1.4679,77.07,-0.2167,0.0907,0.3074,887.8798,0.162601,-385.853487,-385.847099,-385.846155,-385.883783,27.671,-1890.058363018,-1902.937357734,-1913.606265752,-1759.814477505 +gdb_106780,COC12CC1(C)OC2C,2.11149,1.57461,1.15747,1.8071,79.6,-0.2256,0.0832,0.3087,1187.5017,0.179461,-424.184067,-424.174183,-424.173239,-424.218522,36.502,-1960.4818155611,-1972.9435167921,-1984.79841682,-1819.2207545351 +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_128987,c1cncc2c1n[nH]n2,4.14466,1.70725,1.20917,2.1339,72.58,-0.248,-0.0668,0.1812,918.1903,0.095255,-411.829261,-411.823662,-411.822718,-411.859208,22.313,-1417.458117285,-1425.499017611,-1432.609949599,-1326.131712443 +gdb_74645,CC1=CC2C3NC2C13O,2.99399,1.78031,1.28966,2.4841,76.5,-0.22,0.0041,0.2241,994.2057,0.147889,-401.873308,-401.865628,-401.864684,-401.904987,30.823,-1753.892047563,-1765.0711203981,-1775.147032411,-1630.8933809641 +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_101120,CCC(C)C12CCC1O2,3.27295,1.00716,0.92632,1.7245,85.64,-0.2436,0.083,0.3266,1414.4125,0.204334,-388.26608,-388.256284,-388.25534,-388.300965,36.84,-2148.2789440271,-2162.5735990471,-2175.614491085,-1994.1727737711 +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_93971,CC1OCC(C=O)=C1N,2.90973,1.22868,0.91287,5.5085,80.05,-0.2205,-0.0375,0.183,1263.8823,0.146753,-439.112331,-439.103083,-439.102139,-439.146495,33.657,-1767.2052785071,-1777.3997897211,-1787.475701734,-1645.509948101 +gdb_112460,CCC1NC(=O)NC=C1,2.57749,1.32812,0.95079,3.3111,78.49,-0.2111,0.0145,0.2256,1258.2208,0.161113,-419.270818,-419.261951,-419.261007,-419.305024,33.155,-1854.3863588951,-1865.708503782,-1876.3774118,-1725.979819734 +gdb_80143,CC12CCC=CC1C2O,2.27466,1.63238,1.43583,1.3057,83.53,-0.2309,0.0146,0.2455,1063.9218,0.183678,-387.094844,-387.086375,-387.085431,-387.127093,34.075,-2041.1694328171,-2054.5196867921,-2066.37458682,-1898.7801106091 +gdb_30345,CC1CCC2=COC=C12,2.87736,1.55751,1.0601,1.1976,81.14,-0.2141,0.0205,0.2346,1136.1628,0.16197,-385.931812,-385.924253,-385.923309,-385.963724,30.0,-1939.208005443,-1951.3521871201,-1962.021095138,-1809.9781744741 +gdb_17702,OC12C3C1C1OC3C21,5.27541,2.03095,1.99946,1.9514,59.01,-0.2398,0.0685,0.3083,695.3964,0.107869,-382.441763,-382.436215,-382.43527,-382.471018,23.242,-1399.555285515,-1408.5173690531,-1416.221297046,-1304.27118141 +gdb_83194,OC1C2COC(=O)NC12,2.75494,1.55828,1.46492,4.7325,64.44,-0.2356,0.0384,0.274,953.9008,0.126327,-475.040849,-475.033391,-475.032446,-475.0728,28.916,-1586.0164473201,-1595.556466647,-1604.4457591411,-1476.047377597 +gdb_17506,C#CC12CC3C(C1)N23,4.87363,1.82397,1.65207,1.7727,71.47,-0.247,0.0164,0.2634,803.7104,0.119536,-325.432776,-325.426394,-325.42545,-325.462966,25.635,-1518.3207764,-1527.6486976851,-1535.946249192,-1417.1418527491 +gdb_85536,CC1OC(=O)CC2NC12,2.56634,1.63521,1.18709,4.7695,71.16,-0.2537,0.0194,0.2731,1059.6073,0.14906,-439.102217,-439.094315,-439.093371,-439.134888,30.408,-1760.8586524811,-1771.897790809,-1781.973702822,-1638.226451138 +gdb_107880,CCC12CN3C1C(O)C23,2.36203,1.64639,1.15907,1.5763,78.92,-0.2284,0.06,0.2884,1124.4312,0.170473,-403.048845,-403.04038,-403.039436,-403.081883,32.776,-1863.700474982,-1876.1640587401,-1887.425962763,-1728.183631342 +gdb_44345,N=C1OC2C3NC(=C1)C23,3.99675,1.61647,1.32386,3.8473,73.7,-0.234,-0.0607,0.1734,926.7058,0.113975,-416.688309,-416.681847,-416.680903,-416.719061,26.321,-1489.541958642,-1498.819051698,-1507.115975696,-1385.709926939 +gdb_12157,CN1C(CC1=O)C#C,3.62613,1.59665,1.25117,3.3284,69.19,-0.2493,0.023,0.2723,963.6559,0.117416,-362.649983,-362.641772,-362.640828,-362.682939,29.062,-1517.944271,-1526.123850815,-1534.421402322,-1418.245013571 +gdb_21082,Cn1c(=O)cccn1,3.47328,2.40624,1.43413,2.6668,67.54,-0.2334,-0.0598,0.1736,818.2538,0.109103,-378.76287,-378.756135,-378.755191,-378.793846,24.907,-1440.177708139,-1448.394310985,-1456.098866487,-1345.613356857 +gdb_19698,OCC1C2C3CC1N23,4.711,1.56911,1.46236,2.8887,66.71,-0.2404,0.0696,0.31,897.9807,0.143769,-363.790703,-363.783792,-363.782848,-363.82204,26.48,-1605.9047175661,-1616.6771645691,-1626.160708086,-1491.8185612941 +gdb_20323,C#CCc1cn[nH]n1,6.38838,1.32897,1.11052,0.4378,63.53,-0.2615,-0.0082,0.2533,987.6661,0.096816,-357.613139,-357.606068,-357.605124,-357.646475,25.175,-1334.291839479,-1341.409046557,-1348.520606054,-1247.8418070761 +gdb_70630,OC12CC1OCC21CN1,2.42237,1.86619,1.32765,1.2043,70.88,-0.2302,0.0546,0.2848,991.0263,0.148257,-439.031819,-439.024027,-439.023083,-439.063767,31.038,-1716.6832738991,-1727.791438217,-1737.86735023,-1593.597383549 +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_115080,CCC1CN=COC1=O,2.35105,1.55073,1.17602,2.1623,72.1,-0.2756,-0.0271,0.2485,1107.3269,0.148207,-439.136352,-439.127845,-439.126901,-439.169998,31.079,-1782.278672196,-1792.938167579,-1803.014079592,-1660.2582921281 +gdb_66444,CC12C3N1C1C3(O)C21O,2.70281,1.72212,1.36261,1.9327,68.14,-0.2029,0.0508,0.2537,972.938,0.121753,-437.751315,-437.743167,-437.742223,-437.783478,31.474,-1541.007109277,-1550.1147749031,-1559.004694906,-1431.427095134 +gdb_117474,COCC(=O)COC=N,6.23925,0.62917,0.58654,5.3595,73.23,-0.2499,-0.0307,0.2191,1865.5479,0.143894,-476.20611,-476.195785,-476.194841,-476.243129,34.463,-1689.3765922551,-1698.894648767,-1708.9705607801,-1569.216776372 +gdb_114811,CCC1CC2OCC12C,2.48693,1.2326,1.09577,1.8691,85.18,-0.2369,0.0757,0.3126,1283.6698,0.205189,-388.266724,-388.257297,-388.256353,-388.301122,35.797,-2148.6830598231,-2163.2092656641,-2176.250157702,-1994.2712926841 +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_59415,CC(C)N1CC1(C)C=O,2.92429,0.99652,0.93046,3.1056,84.58,-0.237,-0.0204,0.2165,1401.1322,0.190572,-404.342641,-404.332083,-404.331139,-404.378075,38.605,-2047.7174892321,-2060.6448021411,-2073.092698174,-1900.3331953841 +gdb_40738,C1OC1C1OC2CC2O1,4.20787,1.17357,1.10751,2.3355,67.26,-0.2498,0.0853,0.3352,1122.6707,0.135658,-458.90487,-458.897338,-458.896394,-458.937674,28.438,-1649.2925723531,-1659.675336267,-1669.158252275,-1533.4813938401 +gdb_13949,C#CCC12CC1OC2,5.06084,1.30485,1.21442,1.4108,69.71,-0.2351,0.0449,0.28,1007.4864,0.12918,-346.519704,-346.512142,-346.511198,-346.551912,28.451,-1584.797197333,-1594.273210742,-1603.163758254,-1478.2511892051 +gdb_36777,C1C(CO1)NCCC#N,6.70761,0.56082,0.53579,2.5606,77.14,-0.2451,0.0298,0.2748,1969.2634,0.159464,-419.183571,-419.174126,-419.173182,-419.219646,32.662,-1799.638081172,-1810.597525857,-1821.266433875,-1672.404356332 +gdb_7439,CC(C)C(C)C(C)=O,2.79585,1.44193,1.18573,2.4198,78.29,-0.2379,-0.0082,0.2298,1157.0103,0.196849,-350.240916,-350.23047,-350.229526,-350.27635,37.449,-2036.3363584991,-2049.3339524161,-2061.782475958,-1891.701809089 +gdb_106331,COC12CN(C)C1C2O,2.91981,1.26612,1.07754,1.4564,76.37,-0.1976,0.0639,0.2615,1209.2589,0.168837,-440.209761,-440.200204,-440.199259,-440.243932,35.268,-1828.0008604631,-1839.7785768841,-1851.039853398,-1692.938960848 +gdb_124925,CC1=C(C)C(=N)NN=C1,2.26476,1.83684,1.02699,1.7503,84.8,-0.204,-0.0445,0.1595,1144.1036,0.148752,-398.157924,-398.149157,-398.148213,-398.191555,32.489,-1771.616039268,-1782.1123823111,-1792.188294324,-1649.4820800711 +gdb_35187,C#CC1NC11CC2CC12,3.51991,1.15775,1.07456,2.0049,83.28,-0.2301,0.038,0.2681,1181.577,0.147201,-364.716243,-364.708226,-364.707282,-364.748758,31.732,-1792.008199241,-1802.9764290521,-1813.052341065,-1669.790153838 +gdb_77864,CC1C2C(C#N)C2N1C,2.13768,1.54723,1.48134,3.4924,80.02,-0.2153,0.0282,0.2435,1050.456,0.159082,-382.037175,-382.028358,-382.027414,-382.070277,33.165,-1844.449126371,-1855.8032742171,-1866.472182235,-1715.605840946 +gdb_4110,ON=C1CCCC1O,2.94275,1.84486,1.19361,1.5792,67.24,-0.2482,0.0017,0.25,987.7314,0.142191,-400.973483,-400.965489,-400.964545,-401.005869,29.942,-1583.924959823,-1594.01718707,-1603.500730587,-1470.24103682 +gdb_39149,C1CC2=C3C1OC3CC2,2.78048,2.05293,1.38543,1.4007,80.31,-0.2222,-0.0181,0.2041,957.4207,0.162239,-385.848875,-385.841956,-385.841012,-385.880202,28.07,-1887.1642915101,-1899.7100789471,-1910.378986965,-1757.5673677761 +gdb_86883,CC1CC(NC1C)C#N,2.73098,1.19551,0.99824,3.239,82.54,-0.2388,0.0324,0.2712,1277.1265,0.183893,-383.296647,-383.28738,-383.286436,-383.33091,35.026,-2006.927521705,-2019.776395989,-2031.631296017,-1865.4418124571 +gdb_122382,CCOCC1C2COC12,4.55652,0.7372,0.72417,1.6745,80.04,-0.2357,0.08,0.3156,1674.033,0.181438,-424.167211,-424.157882,-424.156937,-424.202622,33.727,-1949.9045238571,-1962.714492583,-1974.568765102,-1809.2433614351 +gdb_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_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_3703,Cc1c(n[nH]n1)O,3.7584,3.50681,1.83473,0.8337,51.65,-0.2301,0.0046,0.2347,645.063,0.091585,-356.705991,-356.699516,-356.698572,-356.736444,22.94,-1159.729503332,-1166.330898012,-1172.850089013,-1080.341457215 +gdb_51951,C1CN1C(=O)CCC=O,4.58068,0.68939,0.63078,3.6649,75.74,-0.2522,-0.0219,0.2303,1725.2025,0.145227,-439.092267,-439.082669,-439.081725,-439.128729,32.726,-1754.6149379311,-1764.589820995,-1774.665733008,-1634.3616232071 +gdb_11398,COC1CC(O)C=C1,3.48923,1.58931,1.45536,2.4911,69.35,-0.252,-0.0001,0.2519,953.4529,0.15411,-384.934488,-384.926495,-384.925551,-384.967145,29.781,-1708.059417712,-1719.041452721,-1729.117992243,-1588.168175681 +gdb_76144,CC1N(C(C)=O)C1(C)C,2.12723,1.39045,1.11638,3.4236,84.35,-0.2355,0.0198,0.2552,1253.3971,0.190615,-404.371741,-404.360863,-404.359919,-404.40738,39.312,-2065.978001132,-2078.704511161,-2091.152407194,-1918.722346629 +gdb_66503,CC12C3C4N=C(OC14)N23,3.7641,1.96979,1.70634,4.3329,67.4,-0.2174,-0.0711,0.1463,810.6415,0.110773,-416.632426,-416.625846,-416.624902,-416.662827,27.112,-1454.474873195,-1463.6779201891,-1471.9748441871,-1350.422585833 +gdb_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_119117,CCCC1(CO1)C(C)=O,2.35349,1.12676,0.90449,1.6262,79.22,-0.2455,-0.0231,0.2224,1408.7142,0.179107,-424.235314,-424.224853,-424.223909,-424.271551,37.184,-1992.6397692841,-2004.7393978221,-2016.59429785,-1852.496929296 +gdb_131880,c1c(non1)OCCO,5.69988,0.79274,0.7283,2.6262,63.84,-0.2758,-0.0435,0.2323,1477.222,0.112092,-491.023219,-491.015041,-491.014097,-491.057312,28.833,-1426.349292306,-1434.5483249,-1442.845248898,-1324.1017208281 +gdb_18555,N=C1OC2COCC12,3.96394,2.05423,1.68095,2.8687,61.68,-0.2649,0.0219,0.2868,783.7852,0.121204,-399.800949,-399.794728,-399.793784,-399.831387,23.937,-1476.000941931,-1485.428637147,-1493.726188654,-1374.465593168 +gdb_44547,O=C1CC2C3NC3C2N1,3.46306,1.4749,1.39584,5.2228,71.34,-0.2311,0.0438,0.2749,967.5439,0.139252,-418.0046,-417.9978,-417.996856,-418.03589,27.59,-1687.674787847,-1698.516888349,-1707.999804357,-1570.8093942141 +gdb_37866,C1C2C3CC4C=CC13C24,3.15158,2.16126,1.73779,0.2569,83.07,-0.2286,0.015,0.2436,851.525,0.16361,-348.701467,-348.695714,-348.69477,-348.731016,26.272,-1931.340297601,-1944.6183880411,-1955.287296059,-1800.8836865371 +gdb_131745,c1c(noc1C#N)CO,4.69519,0.93884,0.79429,5.3348,69.31,-0.2836,-0.0696,0.214,1327.5836,0.089196,-452.738893,-452.730898,-452.729954,-452.772429,27.872,-1384.9506410491,-1391.488029811,-1398.598961799,-1295.980532502 +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_78754,CN1C2C3C1COC23C,3.07498,1.61041,1.27795,2.1163,79.0,-0.2013,0.0888,0.2901,1058.8033,0.171167,-403.095034,-403.087141,-403.086197,-403.126835,31.736,-1892.684488183,-1905.507007089,-1916.768911112,-1756.3914159101 +gdb_120597,COCC1OC1(C)C#C,4.05466,0.77161,0.71761,2.5719,80.38,-0.2599,0.0261,0.2861,1629.1055,0.154658,-422.957872,-422.94747,-422.946525,-422.993821,36.733,-1818.8850372201,-1829.244583301,-1839.91286381,-1691.9324364121 +gdb_53653,CC#CCOC(C)C#C,3.77853,0.61593,0.55321,1.1828,88.66,-0.2447,0.0239,0.2686,2021.5202,0.154199,-385.816362,-385.805125,-385.80418,-385.855172,38.149,-1866.7620913931,-1876.598294968,-1887.266575477,-1741.860817506 +gdb_109733,CC1C(CO)N1C(N)=O,2.04049,1.60391,1.06426,5.0056,72.84,-0.2454,0.0295,0.2748,1172.5193,0.159292,-456.359468,-456.350075,-456.349131,-456.393436,35.082,-1773.3391789821,-1784.330626626,-1794.9995346441,-1644.5272690071 +gdb_117415,CCNC(=O)NCC#C,3.64088,0.70307,0.65462,3.5283,80.38,-0.2437,0.0371,0.2808,1775.7344,0.157379,-419.211339,-419.200637,-419.199693,-419.249253,37.267,-1817.062751084,-1827.233416956,-1837.902324974,-1690.983015295 +gdb_133875,C1C2C3C2C2C4OC12C34,3.51898,2.15095,1.87617,2.3177,73.27,-0.2283,0.0744,0.3027,785.0566,0.139289,-384.596376,-384.59102,-384.590076,-384.625639,24.482,-1729.0615164331,-1740.8109949491,-1750.293910957,-1611.5403758951 +gdb_75004,CC1=CC2OCC3C2C13,3.04917,1.62349,1.45984,1.8466,78.78,-0.2221,0.0127,0.2347,987.4649,0.161837,-385.890038,-385.882967,-385.882022,-385.92124,29.0,-1912.9944444771,-1925.4448505461,-1936.113131055,-1783.3190821181 +gdb_127983,CN=c1cnc(no1)O,5.01454,1.09678,0.90499,0.7215,71.52,-0.2426,-0.0909,0.1518,1212.8007,0.100254,-469.976747,-469.968747,-469.967802,-470.009937,28.7,-1385.259375477,-1392.681551929,-1400.384852413,-1289.078561011 +gdb_64027,CC1(C)CC=CC1C#C,2.25249,1.54637,1.16629,0.7163,89.0,-0.2414,0.0188,0.2601,1160.4464,0.1811,-349.939944,-349.930685,-349.929741,-349.973245,36.501,-2080.6441414801,-2093.4992908541,-2105.354190882,-1939.1709824121 +gdb_36182,C#CCC12CC3CC1N23,4.53635,1.14471,1.04565,1.8575,80.45,-0.2422,0.0531,0.2954,1171.1166,0.147829,-364.721274,-364.7135,-364.712556,-364.753771,30.498,-1795.1651970201,-1806.2859115181,-1816.361823531,-1672.935856455 +gdb_35850,N#CC1CCC=CCO1,3.21672,1.20804,0.91719,4.7563,78.51,-0.2604,0.0009,0.2613,1242.7931,0.148798,-401.957804,-401.949534,-401.94859,-401.991246,30.835,-1806.914048027,-1817.7228905521,-1827.798802565,-1685.021679795 +gdb_88941,OC1CC1NC(=O)C=O,2.87197,1.02547,0.80493,3.6349,69.62,-0.2451,-0.0714,0.1736,1372.4329,0.122497,-475.031974,-475.022903,-475.021959,-475.066838,32.207,-1580.447304945,-1588.975152255,-1597.865072258,-1472.306168939 +gdb_60080,CC(O)CC1(CN1)C#N,2.43839,1.21045,0.90776,5.7614,76.64,-0.268,0.0298,0.2978,1321.0265,0.157689,-419.189846,-419.179997,-419.179053,-419.225185,35.679,-1803.5757001471,-1814.2816311961,-1824.950539214,-1675.8801286831 +gdb_21354,c1c2c(c[nH]1)nn[nH]2,5.60739,2.20218,1.5812,5.2913,62.74,-0.2005,-0.0192,0.1814,720.4594,0.087897,-373.696899,-373.691343,-373.690399,-373.726225,22.04,-1238.247821975,-1245.426524935,-1251.945088427,-1155.658852449 +gdb_51856,O=COC1CNCC1=O,3.51578,1.0921,0.87222,5.1867,66.54,-0.2408,-0.0487,0.1921,1266.4375,0.124065,-475.050003,-475.041628,-475.040684,-475.083929,29.735,-1591.7606647061,-1600.7252582801,-1609.615178283,-1483.0309252581 +gdb_64122,CC1(O)CCC(C)(O)C1,2.68208,1.19526,1.14776,1.4289,81.23,-0.2557,0.0665,0.3222,1245.5886,0.204136,-425.452759,-425.442872,-425.441928,-425.486853,39.301,-2128.7458438751,-2142.9827680671,-2156.023660105,-1973.8872903281 +gdb_2532,CCC(NC)C#N,3.1473,2.06528,1.32316,4.476,65.13,-0.2442,0.0296,0.2738,926.5736,0.147817,-305.904676,-305.896168,-305.895224,-305.937607,29.577,-1569.000913276,-1578.770600897,-1588.254771923,-1458.304560622 +gdb_57733,CC(O)(CNC=O)C=O,2.65892,0.97782,0.87209,4.2557,70.2,-0.2544,-0.0451,0.2093,1370.3897,0.144165,-476.253502,-476.243182,-476.242238,-476.290117,35.917,-1719.1154987831,-1728.6366928401,-1738.712604853,-1598.7021692641 +gdb_69217,CC12NC1C(=N)NC2=O,2.71125,1.63738,1.17139,1.5344,72.36,-0.2509,-0.0216,0.2293,1042.3098,0.125838,-434.096879,-434.089062,-434.088118,-434.12904,29.95,-1596.976519514,-1606.29126311,-1615.181183113,-1487.035060187 +gdb_42607,N=C1NC2C3C2C(=O)N13,2.65422,2.16658,1.48293,5.8122,66.98,-0.248,-0.0254,0.2226,858.9988,0.10298,-432.844362,-432.837937,-432.836993,-432.875193,25.657,-1438.862449275,-1447.2735799111,-1454.977507904,-1341.45736475 +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_124242,Cc1c(cno1)C(=O)C,2.67677,1.4765,0.96298,1.1568,73.29,-0.2572,-0.0498,0.2074,1172.1577,0.122787,-437.916606,-437.907838,-437.906893,-437.950915,30.793,-1644.7286993961,-1653.4473094421,-1662.3366019361,-1536.4953195671 +gdb_36201,N#CCC12CCN1CC2,3.33062,1.18614,1.0452,3.3261,78.55,-0.2275,0.0273,0.2548,1190.5198,0.160379,-382.044703,-382.036399,-382.035455,-382.078542,31.081,-1849.1730141231,-1860.8490740861,-1871.517982104,-1720.7922028311 +gdb_47964,C1CC1(C#CC=O)C#N,3.1156,0.8304,0.69092,5.9878,81.21,-0.276,-0.074,0.2021,1547.887,0.099085,-399.52128,-399.512362,-399.511417,-399.556167,30.611,-1533.6765491391,-1540.5245548561,-1548.22785534,-1439.432854956 +gdb_84866,CC1C=CCC=CC1O,2.41888,1.56396,1.20381,1.3435,85.19,-0.2334,0.0073,0.2408,1135.0188,0.183093,-387.092855,-387.083863,-387.082919,-387.126191,34.867,-2039.9213174161,-2052.9433841841,-2064.798284212,-1898.2140974911 +gdb_47797,N=C1OCOCC2OC12,2.57212,1.8028,1.20161,3.4175,67.13,-0.2706,-0.0103,0.2603,1004.5575,0.125822,-474.997663,-474.990311,-474.989367,-475.0299,27.724,-1558.916843646,-1568.523378927,-1577.4132989301,-1449.127241497 +gdb_57590,CC1(CC1)C(C)(C)C=O,2.25261,1.34124,1.19812,2.5314,85.16,-0.2415,-0.017,0.2245,1212.5359,0.202592,-388.294517,-388.283976,-388.283032,-388.330022,39.614,-2166.12341746,-2179.9505782751,-2192.991470313,-2012.406302784 +gdb_13034,C#CCN1CCC1=O,3.96568,1.38731,1.16203,3.3871,68.68,-0.2502,0.0241,0.2742,1025.6405,0.118011,-362.645939,-362.63796,-362.637016,-362.679197,28.214,-1515.406624604,-1523.731786507,-1532.029338014,-1415.896874893 +gdb_55150,CC(=O)C1CC2CN2C1,3.11047,1.26233,1.18205,2.3398,78.4,-0.2297,-0.0173,0.2124,1149.5818,0.17161,-403.152849,-403.144299,-403.143355,-403.186585,32.225,-1928.9639210181,-1941.374166511,-1952.636070534,-1793.88507866 +gdb_12141,CC12CC3(CO3)C1O2,5.15016,1.53535,1.41876,3.3815,65.21,-0.247,0.076,0.323,912.1671,0.128853,-383.679946,-383.67273,-383.671786,-383.71114,27.686,-1548.674641748,-1558.3671457621,-1567.257693274,-1441.2363158221 +gdb_44974,N=C1CC2(CC2O1)C#N,3.86085,1.2154,1.05249,2.8874,71.66,-0.273,0.002,0.275,1106.7605,0.113807,-416.825622,-416.818211,-416.817267,-416.857794,28.185,-1575.7071019591,-1584.3886889741,-1592.685612972,-1472.766133036 +gdb_124523,CC(C)c1[nH]nc(n1)N,3.86919,1.0515,0.87482,2.2276,78.06,-0.207,0.0263,0.2333,1353.2553,0.161044,-415.43236,-415.4232,-415.422255,-415.466664,34.218,-1794.8803079341,-1806.0179651751,-1816.6862456841,-1666.175074489 +gdb_42642,N=C1C2CC3N1C23C#N,3.13965,1.48566,1.24619,4.0,73.57,-0.2803,-0.0161,0.2642,992.3215,0.102444,-395.674732,-395.667888,-395.666944,-395.706164,26.383,-1469.093950368,-1477.242782242,-1484.946710235,-1372.322022424 +gdb_121700,CCCOC(=O)NC=O,6.92653,0.60814,0.56493,5.1624,72.43,-0.2621,-0.0165,0.2456,1929.7843,0.145798,-476.290138,-476.279981,-476.279036,-476.326996,34.065,-1742.1049185071,-1751.7283965311,-1761.8036810351,-1621.8440736751 +gdb_86180,CC1CC(C)C(C)(C)C1,2.20742,1.26526,1.02064,0.1315,95.28,-0.2907,0.075,0.3657,1389.2072,0.251669,-353.591062,-353.580557,-353.579613,-353.625995,41.345,-2488.1986868001,-2505.6032764241,-2521.016152482,-2307.636737104 +gdb_22158,CC(=NO)CN=COC,3.05487,0.79218,0.63645,2.4667,79.48,-0.2362,0.012,0.2481,1737.2004,0.155255,-456.290387,-456.279333,-456.278389,-456.328242,37.133,-1729.9902297531,-1739.939384948,-1750.608292966,-1603.617447261 +gdb_106197,COC12C3CC4C(C14)C23,3.33892,1.49729,1.43113,1.1016,77.58,-0.218,0.0909,0.309,1004.8677,0.160221,-385.831437,-385.824127,-385.823183,-385.863152,29.541,-1876.221789568,-1888.5222209861,-1899.191129004,-1746.8683393261 +gdb_39493,C1C2CCCCCOC12,2.15995,1.74573,1.23763,0.988,84.26,-0.226,0.0794,0.3054,1128.2711,0.208828,-388.268375,-388.260137,-388.259193,-388.300651,33.594,-2149.7190771821,-2164.9913912241,-2178.032283262,-1993.9757359451 +gdb_13714,CCCCC1CC1O,5.38696,0.76596,0.72151,1.2954,79.32,-0.2515,0.0823,0.3337,1643.0621,0.19898,-350.194524,-350.184774,-350.183829,-350.229787,35.313,-2007.2249609711,-2020.6593011521,-2033.107197185,-1862.483107522 +gdb_22309,CN1CC=CC(=NO)C1,3.37102,1.12263,0.87285,1.2985,85.26,-0.2168,-0.0295,0.1874,1325.0161,0.159688,-419.168755,-419.160166,-419.159222,-419.201737,32.931,-1790.340907828,-1801.8375002171,-1812.506408235,-1661.166297651 +gdb_13040,O=C1NCC1CC#C,3.95008,1.46294,1.12456,3.8718,67.43,-0.2458,0.0312,0.2769,1018.487,0.117933,-362.647339,-362.639269,-362.638325,-362.680435,28.781,-1516.285137204,-1524.553195788,-1532.850747295,-1416.673731035 +gdb_14856,OCC1NCC1C#N,3.0239,1.63657,1.19067,4.5749,65.07,-0.2501,0.0215,0.2716,994.7059,0.131833,-379.902219,-379.894242,-379.893298,-379.935455,28.364,-1527.277839866,-1536.4921820221,-1545.382729534,-1420.760697152 +gdb_35764,N#CC1NCC2CC1C2,2.98633,1.45622,1.29505,4.916,77.87,-0.2399,0.0247,0.2646,1043.1451,0.163262,-382.067368,-382.059925,-382.058981,-382.099251,29.739,-1863.395505608,-1875.61185082,-1886.280758838,-1733.787286712 +gdb_3354,C1OC2CC=CC12,4.90407,3.08011,2.28952,1.5865,61.33,-0.2424,0.019,0.2614,610.4357,0.127465,-308.509197,-308.503694,-308.50275,-308.538358,21.483,-1482.052011218,-1491.930885405,-1500.229064421,-1382.721101572 +gdb_27237,NC1=C2CCN2C(=O)N1,2.19895,1.9365,1.05423,5.0729,73.37,-0.1748,0.044,0.2189,1086.734,0.126607,-434.079531,-434.071466,-434.070522,-434.112349,29.942,-1586.090493382,-1595.249614746,-1604.139534749,-1476.561307468 +gdb_53881,C(C(=O)C(=N)N)OC=O,4.47908,0.83158,0.72241,6.2073,65.59,-0.2665,-0.075,0.1915,1472.3482,0.110366,-491.119908,-491.110395,-491.109451,-491.155429,32.664,-1487.022510007,-1494.383818086,-1502.680742084,-1385.671021381 +gdb_50582,O=CC1CN2CC2CO1,3.55091,1.22187,1.01022,2.7657,72.51,-0.2287,-0.0331,0.1956,1169.0625,0.147906,-439.056447,-439.048403,-439.047458,-439.090211,29.82,-1732.137565551,-1743.087597601,-1753.162882105,-1610.191231545 +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_110146,COC1C(CO)C1CO,2.09961,1.19161,0.89944,2.4826,75.49,-0.2548,0.0486,0.3034,1367.1118,0.180774,-461.317682,-461.307159,-461.306215,-461.353688,37.396,-1907.6505778331,-1919.710673304,-1931.565573332,-1767.106759594 +gdb_69581,CC12NC1C1(CN1)C=C2,3.5872,1.31657,1.18433,2.9846,82.07,-0.2282,0.0089,0.2371,1114.7706,0.160452,-382.025271,-382.017414,-382.01647,-382.057206,31.599,-1836.979259235,-1848.935815721,-1859.604723739,-1707.4036708071 +gdb_54694,CC(=O)C1C2C3CC1C23,3.41712,1.3341,1.26729,2.6895,78.16,-0.2304,-0.0095,0.2209,1080.6335,0.159017,-385.856849,-385.848795,-385.84785,-385.890383,30.719,-1892.1680482761,-1904.001612998,-1914.669893507,-1763.956036905 +gdb_103607,CCC1(C)CC(C)C1=O,2.453,1.12092,1.03776,2.5561,86.2,-0.2286,-0.0132,0.2154,1358.8952,0.203302,-388.316534,-388.305959,-388.305014,-388.352117,38.797,-2179.9392831131,-2193.7451086221,-2206.785373151,-2026.2711141391 +gdb_106215,OCC12C=CC3C1CN23,2.84818,1.79703,1.35821,2.3596,75.47,-0.2233,-0.0105,0.2128,969.3993,0.149136,-401.855885,-401.848735,-401.847791,-401.887387,29.228,-1742.9589582561,-1754.4706108611,-1764.546522874,-1619.8492225641 +gdb_75265,CC1=CCC2C(C#N)C12,2.23003,1.61345,1.35155,4.1012,81.35,-0.2373,0.007,0.2443,1057.177,0.148606,-364.836896,-364.828794,-364.82785,-364.869537,30.927,-1867.7190426181,-1878.6339341641,-1888.709846177,-1745.5800633491 +gdb_47702,C1CCC(=O)NC(=O)C1,2.1723,1.6479,1.02705,3.5156,73.27,-0.2532,-0.0256,0.2276,1148.8731,0.150391,-439.167622,-439.159627,-439.158682,-439.200532,30.307,-1801.9008786261,-1812.881658617,-1822.956943121,-1679.4186519341 +gdb_44894,O=C1CC2NC1C2C#C,4.02984,1.18334,1.10022,2.0046,76.07,-0.2323,-0.0237,0.2086,1108.1097,0.125006,-400.698988,-400.691594,-400.69065,-400.730837,29.09,-1644.847298597,-1654.428733518,-1663.318653521,-1535.3262703 +gdb_114710,CCC1CC2NC2C1=O,2.55114,1.42964,1.16063,3.2993,78.62,-0.2286,-0.0187,0.2098,1153.208,0.171994,-403.157775,-403.149221,-403.148277,-403.191211,32.537,-1932.0550303521,-1944.4627658091,-1955.724669832,-1796.7879352941 +gdb_124835,CC(O)CN1C=NC=N1,4.35033,0.97522,0.83943,4.5076,73.44,-0.2551,0.0139,0.269,1363.9008,0.148883,-435.289715,-435.280992,-435.280048,-435.324908,31.4,-1717.640225124,-1728.1635510541,-1738.239463067,-1596.230411313 +gdb_67880,CC12C=CCN3C1CC23,2.69519,2.04922,1.35935,1.0774,84.28,-0.2118,0.0161,0.2279,986.6864,0.172598,-365.949849,-365.942595,-365.941651,-365.980915,30.564,-1938.255446781,-1951.479571447,-1962.74147547,-1801.757179065 +gdb_124817,CC(O)CC1=CN=NN1,4.50742,0.94751,0.81357,6.3444,74.12,-0.243,0.0118,0.2548,1389.084,0.148658,-435.273541,-435.264911,-435.263967,-435.307249,31.865,-1707.4908945581,-1718.072578825,-1728.148490838,-1585.149229882 +gdb_75968,CN1C(=N)OCOC1=N,2.37421,1.96565,1.12787,2.8195,69.21,-0.2422,0.0119,0.2541,1032.8861,0.1263,-471.234848,-471.226813,-471.225869,-471.267873,29.438,-1546.877455972,-1556.054775097,-1564.9446951,-1437.222140749 +gdb_22465,[O-]N=C(CNC=[NH2+])C#N,3.34019,0.81849,0.67243,8.957,78.85,-0.2292,-0.0571,0.172,1570.2696,0.112054,-450.082145,-450.072787,-450.071843,-450.117221,32.26,-1439.126630564,-1446.585202538,-1454.882126536,-1337.391733939 +gdb_35483,C#CC1OC2CC3C2C13,3.25643,1.52486,1.46569,1.8061,76.03,-0.2466,0.0389,0.2856,959.9872,0.13688,-384.620365,-384.613341,-384.612397,-384.65168,28.61,-1744.114829834,-1754.817623338,-1764.300539346,-1627.881337764 +gdb_115700,NCC1[NH2+]CC1C([O-])=O,2.49761,1.22761,1.02478,5.2243,71.84,-0.2482,0.019,0.2673,1230.7839,0.161442,-456.346291,-456.337519,-456.336574,-456.38006,32.612,-1765.0704928891,-1776.4516236221,-1787.119904131,-1636.1337086231 +gdb_111791,COC1C2CCC1N2C,3.5,1.20946,1.15099,0.7861,82.37,-0.2165,0.084,0.3005,1201.2854,0.195138,-404.311463,-404.302721,-404.301777,-404.344691,33.694,-2028.1530136301,-2042.2198828831,-2054.667778916,-1879.3844349281 +gdb_48941,O=CC12CC3CC(C1)N23,3.77791,1.43394,1.24389,3.2133,75.31,-0.2357,-0.0343,0.2014,1023.856,0.148799,-401.903075,-401.895838,-401.894894,-401.934926,28.424,-1772.5711079661,-1784.0281672881,-1794.104079301,-1649.6803729151 +gdb_74327,NC1=NC(CC#C)CO1,3.65753,0.9889,0.81861,2.1885,76.03,-0.2242,0.0519,0.2761,1367.5032,0.136138,-417.997467,-417.988608,-417.987664,-418.031937,32.636,-1683.19876615,-1692.748825621,-1702.231741629,-1568.328851137 +gdb_22893,CC1CCC(=O)C1=NO,2.12909,1.66081,0.97174,2.6832,77.21,-0.2306,-0.0649,0.1656,1197.6371,0.146854,-439.076391,-439.067615,-439.066671,-439.109965,32.875,-1744.6526050471,-1755.143300509,-1765.219212522,-1622.587044331 +gdb_24373,c1nc2c(o1)C=CCO2,3.7752,1.70186,1.1959,2.4083,71.53,-0.1987,-0.0353,0.1634,951.5492,0.103887,-436.714005,-436.707679,-436.706735,-436.744778,24.653,-1517.9373684011,-1526.411249937,-1534.11517793,-1420.85607852 +gdb_2534,CCC(OC)C#N,3.28303,2.10888,1.3627,3.3389,61.7,-0.2858,0.0187,0.3045,893.1407,0.135096,-325.784144,-325.77574,-325.774796,-325.816962,28.68,-1505.6369369831,-1514.583332796,-1523.474507817,-1401.607239945 +gdb_46455,O=C1NCC2(CN12)C#N,3.86884,1.25214,1.1174,4.816,67.11,-0.2786,-0.0102,0.2684,1053.3596,0.102652,-432.890518,-432.883113,-432.882169,-432.922604,27.504,-1467.825754679,-1475.621926495,-1483.325854488,-1371.208193949 +gdb_56368,CC(C#N)(C#N)C1CN1,2.03777,1.47383,1.26551,2.7568,72.9,-0.2767,-0.0192,0.2575,1090.4617,0.123614,-396.918245,-396.909166,-396.908222,-396.952149,32.463,-1621.557929571,-1630.0813843181,-1638.971304321,-1512.966242103 +gdb_22323,CC1=CC(=O)C(=NO)C1,3.48585,1.1632,0.88163,3.9552,79.54,-0.2282,-0.0652,0.163,1268.512,0.123147,-437.882304,-437.873788,-437.872844,-437.915584,31.391,-1623.2038856781,-1632.080627992,-1640.970547995,-1514.3247990881 +gdb_91730,OC1CC2NC1CC2=O,2.58364,1.58229,1.47166,4.1913,70.18,-0.2301,-0.0088,0.2213,979.2417,0.150137,-439.103501,-439.096105,-439.09516,-439.135321,29.675,-1761.664374037,-1773.0210319191,-1783.096316423,-1638.498162535 +gdb_104055,CCC1(C)OC2CCC12,2.72127,1.30312,1.18772,1.5154,85.02,-0.2353,0.0796,0.3149,1213.2099,0.205268,-388.271119,-388.261905,-388.260961,-388.30491,35.873,-2151.440961878,-2166.1008271361,-2179.141719174,-1996.6482967761 +gdb_61619,CC1CN1CC(O)C#C,3.42517,0.86105,0.74688,2.2758,82.44,-0.2254,0.0332,0.2586,1550.9908,0.167926,-403.073666,-403.063476,-403.062532,-403.109142,37.309,-1879.275875871,-1890.657006604,-1901.918910627,-1745.2888991731 +gdb_25601,c1c(nc[nH]1)NCC=O,4.03107,0.9944,0.82976,1.9815,71.79,-0.1934,-0.0265,0.167,1317.9741,0.125278,-434.100055,-434.09174,-434.090796,-434.134097,30.034,-1598.969488098,-1607.9717322121,-1616.861652215,-1490.2083732001 +gdb_48502,O=CC12C3C4CC1C4N23,3.60919,1.5805,1.37255,3.2557,72.72,-0.2449,-0.03,0.2149,940.8964,0.125437,-400.672475,-400.66595,-400.665006,-400.703542,25.917,-1628.2101524801,-1638.3368927221,-1647.226812725,-1518.1984121451 +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_101534,CCC(C)OC(=N)C#N,2.48648,0.99782,0.82479,3.2047,79.25,-0.29,-0.0516,0.2384,1460.9135,0.157322,-419.232773,-419.222597,-419.221653,-419.268558,35.948,-1830.5127789901,-1841.013514596,-1851.6824226141,-1703.09707654 +gdb_33333,C#CC1OC1C#CC#N,3.12428,0.87859,0.71517,4.2771,79.79,-0.2791,-0.0634,0.2156,1457.89,0.075212,-398.266034,-398.257628,-398.256684,-398.300016,29.503,-1373.8500068391,-1379.2421916761,-1385.760127659,-1292.4093787831 +gdb_64794,CC1(CC(=O)C#C)CN1,2.59791,1.20688,0.95343,2.3351,79.14,-0.2441,-0.0579,0.1862,1266.9151,0.145082,-401.90093,-401.891339,-401.890395,-401.936611,34.763,-1771.2251011611,-1781.2050042971,-1791.28091631,-1650.7377255801 +gdb_22522,CC1(CO)OCC1=NO,2.99166,1.04174,0.99599,1.9359,72.25,-0.2492,-0.0064,0.2428,1269.4886,0.144949,-476.155228,-476.145673,-476.144729,-476.189586,34.93,-1657.4476793171,-1667.448917759,-1677.524829772,-1535.618061985 +gdb_29511,Cc1c[nH]c2c1OCO2,3.16901,1.60114,1.08282,1.7271,71.8,-0.169,0.0472,0.2162,1070.7899,0.125486,-437.885534,-437.877662,-437.876718,-437.917835,29.466,-1625.2307397481,-1634.511597858,-1643.401517861,-1515.7373218471 +gdb_26257,CC(C)c1cncn1C,2.51508,1.36576,1.01982,3.9818,84.83,-0.2106,0.0362,0.2467,1254.1435,0.183317,-383.318111,-383.308588,-383.307644,-383.352611,34.948,-2020.396374881,-2033.0846068611,-2044.939506889,-1879.0593852661 +gdb_111965,CNC1C=CC(O)C1=O,3.32508,1.15632,0.90948,2.8782,74.43,-0.2284,-0.0281,0.2003,1281.7971,0.146814,-439.086744,-439.077698,-439.076753,-439.120925,33.122,-1751.1492057241,-1761.4704737561,-1771.54575826,-1629.464542971 +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_127861,CN=C1C=NNC=C1C,2.44517,1.57796,0.97053,3.1401,87.94,-0.1959,-0.0291,0.1668,1203.2249,0.148712,-398.139922,-398.131235,-398.13029,-398.173143,32.29,-1760.31962225,-1770.866166013,-1780.941450517,-1637.928384363 +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_42404,C1CN1CC(=O)N2CC2,3.24705,1.07407,0.94596,2.4303,77.77,-0.2411,0.0024,0.2435,1305.554,0.15899,-419.164979,-419.156043,-419.155099,-419.19973,32.14,-1787.9714338441,-1799.2502806101,-1809.919188628,-1659.906887088 +gdb_87472,CC1OC11C2CC1C2=O,3.6442,1.25218,1.12844,4.2982,73.44,-0.2471,0.0038,0.2509,1116.764,0.134719,-421.769705,-421.761853,-421.760909,-421.802033,30.203,-1701.1511711311,-1711.333759674,-1720.816675682,-1585.297322006 +gdb_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_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_100582,CC(CO)C(=O)NC=O,4.09416,0.78683,0.72101,4.4205,70.99,-0.249,-0.0309,0.218,1556.1473,0.145133,-476.266658,-476.256269,-476.255325,-476.303308,35.418,-1727.3710071871,-1736.848903123,-1746.924815136,-1606.9796404831 +gdb_10420,C#CC1(CCC1)CO,2.62024,1.88094,1.37445,1.3421,73.77,-0.2563,0.0415,0.2977,967.087,0.152804,-347.756668,-347.74826,-347.747316,-347.789233,31.839,-1733.151620095,-1743.8738663781,-1753.9504059,-1613.458670908 +gdb_54541,CC(=O)C12CC3C(C1)C23,3.31606,1.33103,1.27507,2.5618,78.96,-0.2379,-0.0109,0.227,1081.1401,0.15873,-385.860517,-385.852292,-385.851348,-385.894434,31.184,-1894.4697512881,-1906.196011971,-1916.864919989,-1766.498075864 +gdb_76480,CC1N(C)C11CC(=O)C1,3.14422,1.05878,0.9982,2.8781,80.8,-0.227,-0.0222,0.2048,1292.4909,0.167948,-403.127086,-403.117618,-403.116674,-403.161541,35.218,-1912.7974066511,-1924.6315988821,-1935.893502905,-1778.169743264 +gdb_28127,c1c2c(oc1N)C=CC2,5.00661,1.25494,1.01096,1.7541,82.16,-0.1641,-0.0002,0.1638,1129.2452,0.126272,-400.77917,-400.771822,-400.770877,-400.810703,28.956,-1695.162225235,-1704.77252557,-1713.661818064,-1585.442904094 +gdb_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_14879,COC1CCC1OC,3.48017,1.41154,1.11193,1.5121,72.75,-0.237,0.0784,0.3154,1141.2888,0.175373,-386.101989,-386.092908,-386.091964,-386.135944,32.297,-1812.8251828071,-1824.901593512,-1836.164125044,-1680.3774856861 +gdb_6402,C[NH2+]C(C)CC([O-])=O,3.2793,1.31002,0.99072,6.3591,68.55,-0.2451,0.032,0.2771,1187.6453,0.165037,-402.237918,-402.228883,-402.227939,-402.271819,32.528,-1749.517682324,-1760.7337781901,-1771.403313717,-1623.4134736841 +gdb_3379,N#CC1C2CCN12,5.32935,2.42306,2.20789,3.2387,57.49,-0.2584,0.0084,0.2668,625.5682,0.103421,-303.460335,-303.45451,-303.453565,-303.489897,21.68,-1290.858176535,-1298.7572598271,-1305.868819324,-1204.789669604 +gdb_73631,CC12OCCC1N=CO2,2.27672,2.09112,1.53061,1.0248,70.38,-0.254,0.0202,0.2742,938.9917,0.149604,-439.125891,-439.118477,-439.117533,-439.157615,29.103,-1775.7143005471,-1787.059663267,-1797.13557528,-1652.4878481811 +gdb_86207,CC1CC(C)C(C)C=C1,2.35957,1.28562,0.99106,0.2125,94.82,-0.2358,0.0298,0.2656,1359.3747,0.229702,-352.387996,-352.378289,-352.377344,-352.421832,38.291,-2361.11556412,-2377.2438004381,-2391.470056977,-2193.2361988231 +gdb_16264,O=C1CC2OC12C#N,3.48946,1.99386,1.4333,4.7268,57.57,-0.2774,-0.0612,0.2162,810.4642,0.070974,-397.374808,-397.368245,-397.367301,-397.405788,23.66,-1209.27886899,-1214.937745152,-1220.863312639,-1134.825553649 +gdb_34715,N#CC1C2C=CC3C2N13,3.14152,1.72943,1.5361,4.2687,72.35,-0.2494,-0.0197,0.2296,884.2162,0.114868,-379.630403,-379.623915,-379.622971,-379.661232,25.945,-1589.881275251,-1599.1426805821,-1607.43960458,-1486.353585413 +gdb_2111,OC1CCCOC1,4.50033,2.32372,1.67193,0.3203,60.03,-0.2421,0.0714,0.3136,756.407,0.150255,-346.860694,-346.854023,-346.853079,-346.890929,25.811,-1565.6010695141,-1576.523491168,-1586.007662194,-1453.3171190901 +gdb_46637,O=C1OCC2=CCOC12,2.97105,1.71439,1.1713,5.2038,67.35,-0.2443,-0.0185,0.2258,995.3331,0.11412,-457.787314,-457.780379,-457.779435,-457.819016,26.123,-1575.8677442631,-1584.8480255621,-1593.14494956,-1472.736012604 +gdb_47081,O=C1NCC2CNC=C12,3.11978,1.55541,1.08813,4.8968,77.6,-0.1976,-0.0087,0.1889,1068.6474,0.139611,-418.047865,-418.040408,-418.039464,-418.079813,28.729,-1714.823964732,-1725.2537918211,-1734.736707829,-1598.371472021 +gdb_13520,CC1OCC1C(N)=O,3.26795,1.64852,1.43828,4.4321,64.35,-0.244,0.0172,0.2612,933.4401,0.141588,-401.017118,-401.008449,-401.007505,-401.051102,30.508,-1611.3063150381,-1620.97497371,-1630.458517227,-1498.625151417 +gdb_88038,CC1OC11CNC1C#C,2.41617,1.3391,1.04783,0.7055,78.5,-0.2405,0.0288,0.2693,1206.9267,0.145543,-401.868534,-401.859534,-401.858589,-401.902285,33.637,-1750.8963195971,-1761.247080552,-1771.322365056,-1629.197851646 +gdb_18897,CC12C3C1C1C3C21O,3.12943,2.58553,1.81121,1.3518,67.73,-0.2133,0.0719,0.2852,770.6723,0.12914,-346.490227,-346.483309,-346.482364,-346.520762,27.67,-1566.3001145401,-1576.1802437451,-1585.070163748,-1458.704283855 +gdb_29034,Cc1cncncc1=O,2.70376,1.70211,1.0876,1.5743,80.18,-0.2501,-0.0912,0.1589,1056.9507,0.113126,-416.835115,-416.827307,-416.826363,-416.867648,28.51,-1581.664044896,-1590.0965108381,-1598.393434836,-1478.949606722 +gdb_32817,Cc1c(cco1)COC,3.14714,1.01774,0.80424,1.357,80.19,-0.2122,0.0233,0.2356,1444.5892,0.158123,-423.04859,-423.039163,-423.038219,-423.084053,33.246,-1875.8113986821,-1886.782766038,-1897.4516740561,-1748.5538285 +gdb_113835,CN1CC1C1OC1CO,4.17486,0.80674,0.73734,2.0237,77.21,-0.2334,0.0736,0.3069,1570.5937,0.169296,-440.21669,-440.207037,-440.206093,-440.252299,34.845,-1832.3488703241,-1844.0663458811,-1855.328249904,-1698.189328651 +gdb_92287,CC1CC2CN=COC12,2.95326,1.53425,1.21971,2.28,78.91,-0.2447,0.0316,0.2763,1082.9599,0.173208,-403.156312,-403.14837,-403.147425,-403.188889,30.831,-1931.1369846851,-1943.9287556501,-1955.190032164,-1795.3308593961 +gdb_36150,N#CCC12CCCC1O2,3.89312,1.09468,0.97796,4.8945,75.21,-0.2742,0.0302,0.3044,1226.4788,0.148651,-401.967266,-401.959194,-401.958249,-402.000362,30.493,-1812.851538185,-1823.7846274921,-1833.859911996,-1690.742051839 +gdb_11780,O=CC12CC(C1)CO2,4.46312,1.76016,1.57848,2.7697,64.7,-0.2518,-0.0351,0.2167,834.2841,0.130853,-383.723419,-383.71657,-383.715626,-383.756993,25.686,-1575.954340505,-1585.8771403221,-1594.767687834,-1470.009485999 +gdb_126935,CCNc1conc1O,3.35969,1.00827,0.78502,3.0779,71.93,-0.2044,0.0097,0.2141,1420.3474,0.136026,-455.130742,-455.121981,-455.121037,-455.164787,32.09,-1630.154175362,-1639.765103206,-1649.248019214,-1514.761545352 +gdb_133791,CNCC(=O)C(F)(F)F,3.06169,0.9478,0.89806,1.4034,54.89,-0.2357,-0.0542,0.1815,1310.3462,0.10716,-585.445146,-585.435669,-585.434725,-585.481142,32.26,-1413.0184911101,-1420.402389513,-1428.699313511,-1312.278823759 +gdb_99069,COC(=O)CC(C)C#C,4.10371,0.76405,0.70138,1.6668,78.73,-0.2606,0.01,0.2706,1637.0722,0.155699,-423.032669,-423.022065,-423.021121,-423.069408,36.934,-1865.8208278931,-1876.053617156,-1886.722525174,-1739.363959195 +gdb_38190,C12CC34CC(O3)C4(C1)C2,3.21358,1.81565,1.79676,1.9146,78.99,-0.2298,0.0918,0.3216,876.6124,0.161736,-385.776711,-385.770534,-385.76959,-385.806657,27.641,-1841.880732034,-1854.8921311491,-1865.561039167,-1711.417218371 +gdb_111261,CCC1C2OC2(C)C1=O,3.11088,1.23689,0.98515,2.6518,76.36,-0.2358,-0.0247,0.2111,1256.2132,0.156681,-423.015061,-423.005696,-423.004751,-423.049387,34.027,-1854.7716494211,-1865.781922335,-1876.450202844,-1726.8006015061 +gdb_9517,CC1(CO)OCC1=O,3.15676,1.63532,1.51479,1.3129,61.32,-0.2561,-0.0367,0.2193,908.784,0.12816,-420.871175,-420.862838,-420.861893,-420.903991,29.991,-1531.9967075461,-1540.985146462,-1549.875066465,-1425.320177546 +gdb_77324,CC1C(OCC1=O)C#C,2.41045,1.33941,1.21385,1.6515,73.62,-0.2446,-0.0292,0.2155,1120.1376,0.134005,-421.810735,-421.80192,-421.800975,-421.844546,32.484,-1726.8978654011,-1736.476162777,-1745.958451276,-1611.974612123 +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_47086,N=C1OCC2CCCC12,2.59,1.69346,1.19132,3.0478,78.8,-0.252,0.0304,0.2824,1078.5353,0.174983,-403.191977,-403.184453,-403.183509,-403.224368,29.638,-1953.51709317,-1966.571162897,-1977.83306692,-1817.594251207 +gdb_44001,O=C1CC23CC2(CC3)C1,3.51289,1.38442,1.26913,2.517,78.44,-0.2361,-0.0181,0.218,1051.4545,0.160479,-385.88841,-385.881062,-385.880117,-385.920113,30.044,-1911.9728598251,-1924.2494459011,-1934.91772641,-1782.6118794751 +gdb_45392,O=C1CC2COC12C#C,2.22625,1.78757,1.26492,3.6526,73.31,-0.2397,-0.0434,0.1963,1013.432,0.110521,-420.565116,-420.557153,-420.556209,-420.597836,29.788,-1573.112352244,-1581.4481818001,-1589.7451057981,-1470.875448419 +gdb_18049,C1CC2CCCCC12,3.26041,1.97482,1.47693,0.131,80.82,-0.2718,0.0825,0.3543,947.5242,0.204466,-313.083358,-313.076308,-313.075364,-313.114203,29.271,-2074.14314824,-2089.27239023,-2101.720913772,-1926.884983701 +gdb_21940,C(c1noc(=O)o1)O,7.13726,1.31994,1.12173,5.2601,48.93,-0.2863,-0.0172,0.2691,953.2026,0.07094,-471.676354,-471.6693,-471.668356,-471.708539,23.872,-1125.1499923781,-1130.499506603,-1136.42507409,-1050.940778038 +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_82778,CC1C2CC3C4C3C2C14,2.90179,1.82126,1.68772,0.1434,83.78,-0.2355,0.0879,0.3234,939.4342,0.185859,-349.923375,-349.916564,-349.915619,-349.954123,29.37,-2070.2469448591,-2084.6382362651,-2096.492508784,-1927.171755314 +gdb_32812,CCOc1c([nH]cn1)O,3.33585,1.07802,0.82317,1.4014,72.1,-0.175,0.0422,0.2172,1367.9996,0.135625,-455.170267,-455.160991,-455.160047,-455.205969,32.809,-1654.9564685871,-1664.2442292961,-1673.7271453041,-1540.6036209901 +gdb_35839,C#CC1CCC=CC=C1,3.3126,1.17992,0.90421,0.7976,90.87,-0.2183,-0.0262,0.1921,1282.4847,0.16012,-348.733065,-348.724673,-348.723729,-348.7664,32.63,-1951.1683269831,-1962.7904211721,-1973.45932919,-1823.087464993 +gdb_48626,O=CC12CC(C1)CCO2,3.35038,1.4075,1.19307,3.0027,75.04,-0.2443,-0.0302,0.2141,1072.339,0.160169,-423.023153,-423.015381,-423.014436,-423.055646,30.289,-1859.849452249,-1871.8593470001,-1882.527627509,-1730.7281803371 +gdb_51831,N=COC1CCCC1=O,3.42018,1.09866,0.87245,4.4375,75.03,-0.2396,-0.0367,0.2029,1316.1599,0.147497,-439.113021,-439.104379,-439.103434,-439.14719,31.41,-1767.638259717,-1778.2130413851,-1788.288325889,-1645.946066856 +gdb_36433,C#CCN1CC2OCC12,4.7723,0.94381,0.88498,2.0389,78.32,-0.2209,0.0382,0.2591,1324.7846,0.146587,-401.848962,-401.840661,-401.839716,-401.882348,31.187,-1738.614713449,-1749.4041031951,-1759.479387699,-1616.687204713 +gdb_107655,OCC12OC1CCC=C2,3.26678,1.2781,1.04547,2.2821,76.46,-0.2458,0.0035,0.2492,1179.6871,0.160122,-423.016882,-423.008588,-423.007643,-423.049995,31.82,-1855.9143433101,-1867.596678363,-1878.264958872,-1727.182126978 +gdb_20514,CC(=O)c1cnno1,5.12667,1.61246,1.23598,1.8886,58.42,-0.2823,-0.0924,0.1899,893.1412,0.082442,-414.654227,-414.64717,-414.646225,-414.686166,24.377,-1235.670015003,-1241.9068269541,-1248.424762937,-1154.824892988 +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_47188,N=C1OC(=O)NCC=C1,2.25537,1.92428,1.11254,4.8089,70.76,-0.2668,-0.0518,0.215,1038.3224,0.114214,-453.990118,-453.982319,-453.981375,-454.023627,28.626,-1542.25396966,-1550.691455674,-1558.988379672,-1439.895956598 +gdb_51397,N=COC1C2CC1C2=O,5.3633,0.89998,0.86548,1.5348,72.32,-0.2512,-0.0077,0.2435,1316.7261,0.124008,-437.837884,-437.829987,-437.829043,-437.871352,28.898,-1595.329935898,-1604.595106283,-1613.485026286,-1486.568821 +gdb_81873,CN1C2CC2(C)OC1=O,2.91165,1.52082,1.15518,4.6969,72.67,-0.2365,0.0548,0.2913,1097.5215,0.147303,-439.125871,-439.117338,-439.116394,-439.1589,31.861,-1775.7017503671,-1786.3449305161,-1796.420842529,-1653.2941972461 +gdb_77532,CC12CC(N1)(C#C)C2O,3.13744,1.30632,1.09048,2.3095,80.92,-0.2435,0.0276,0.2711,1149.7104,0.146367,-401.854629,-401.846059,-401.845115,-401.887326,33.682,-1742.170806952,-1752.7913967771,-1762.86730879,-1619.810944515 +gdb_73395,OC12CCC3C1C=CC23,2.708,2.0368,1.5277,1.5778,78.52,-0.2122,0.0194,0.2317,922.5219,0.161495,-385.870836,-385.863869,-385.862925,-385.901556,29.661,-1900.945016659,-1913.460683664,-1924.129591682,-1770.9671949621 +gdb_119122,C[NH2+]CC1(CC1)C([O-])=O,2.49506,1.22837,0.91499,5.9449,76.38,-0.2506,0.0282,0.2788,1321.4591,0.171376,-440.308081,-440.298871,-440.297927,-440.342252,34.214,-1889.6975453431,-1901.6930073871,-1912.9549114101,-1754.6356457281 +gdb_113005,CCC1OC(C=O)C1C,2.09569,1.33832,1.12091,3.3158,78.92,-0.2421,-0.0307,0.2115,1245.5954,0.180221,-424.222845,-424.212926,-424.211982,-424.25813,35.627,-1984.8153595631,-1997.255097979,-2009.109998007,-1844.075131007 +gdb_95646,CC1OCCC(=O)C1C,2.23832,1.52192,1.13781,1.8646,78.75,-0.237,-0.0146,0.2223,1170.8691,0.182504,-424.262038,-424.252927,-424.251982,-424.295632,34.628,-2009.4093198001,-2022.356085488,-2034.210358007,-1867.607973525 +gdb_60389,CC(C)CCC1CC1O,3.51144,0.66131,0.60761,1.2782,89.97,-0.2518,0.0813,0.3331,1952.8587,0.226849,-389.482993,-389.471906,-389.470962,-389.52017,40.818,-2284.0511838301,-2299.3128302191,-2313.539714267,-2118.0123024301 +gdb_30359,OC1COC2=COC=C12,3.15484,1.58555,1.14644,2.7544,67.35,-0.2087,0.0098,0.2185,1014.5278,0.11427,-457.765819,-457.758709,-457.757764,-457.797571,27.341,-1562.3794383081,-1571.2499055321,-1579.546202021,-1459.279082099 +gdb_91924,OC1CC2CC2C(O)C1,2.37724,1.44829,1.00747,1.8749,77.68,-0.2522,0.0671,0.3194,1209.3789,0.183884,-424.221354,-424.212716,-424.211771,-424.254235,34.305,-1983.8797436441,-1997.123321089,-2008.977593608,-1841.6309834521 +gdb_90439,CC1OC2C(O)C(C)C12,2.10682,1.69004,1.43443,2.7792,77.68,-0.2327,0.0565,0.2891,1065.7603,0.181837,-424.186174,-424.177117,-424.176173,-424.219531,34.759,-1961.8039770241,-1974.7846281981,-1986.639528226,-1819.853911116 +gdb_69871,CC12NC1C1NC21C#N,2.7354,1.66377,1.19498,3.8709,74.84,-0.2248,0.0029,0.2278,1022.8461,0.123991,-396.836432,-396.828616,-396.827672,-396.868536,30.237,-1570.219535754,-1579.5355343681,-1588.425454371,-1460.498332086 +gdb_80128,CC1C2C=CCC2C1=O,2.43113,1.73342,1.27242,2.5854,80.22,-0.2347,-0.016,0.2187,1052.1111,0.159977,-385.916952,-385.908974,-385.908029,-385.949561,30.847,-1929.883221703,-1941.7644771091,-1952.432757618,-1801.0907645071 +gdb_133245,Cn1c(=O)nc(cn1)F,3.39724,1.42136,1.00839,3.8979,64.36,-0.2636,-0.0835,0.1801,1061.9213,0.089255,-494.066373,-494.058966,-494.058022,-494.098706,26.742,-1344.940667209,-1351.846403754,-1358.957335742,-1254.994782167 +gdb_119714,CCOC12COC1C2O,3.28254,1.02221,0.90921,1.4578,71.88,-0.2295,0.0544,0.2839,1352.7544,0.157093,-460.096571,-460.087367,-460.086423,-460.131173,33.712,-1769.2440552481,-1780.354729602,-1791.0236376201,-1641.1901761451 +gdb_66755,CC12C3C4C3N(C14)C2=O,2.72985,2.15418,1.53439,3.9389,70.38,-0.237,-0.0117,0.2254,876.5503,0.124721,-400.675712,-400.668868,-400.667924,-400.706786,27.249,-1630.241399113,-1640.167963984,-1649.057883987,-1520.2340513411 +gdb_15127,O=CC#CCC1CN1,8.80451,0.71283,0.6839,3.5487,73.17,-0.2589,-0.0621,0.1968,1568.3331,0.117629,-362.607415,-362.598932,-362.597988,-362.642529,28.371,-1491.2324678881,-1499.241365255,-1507.538916762,-1392.887374881 +gdb_2386,[NH3+]C1CC1C([O-])=O,4.74856,2.17547,1.74151,6.4106,54.14,-0.2475,0.0259,0.2734,721.2983,0.114969,-361.734668,-361.728151,-361.727206,-361.765081,24.43,-1338.2570688501,-1346.6098411491,-1354.314396651,-1245.8331507671 +gdb_128618,COC1=NC(=N)N=NN1,3.19467,1.4085,0.99382,4.7027,69.4,-0.2497,-0.0666,0.1832,1118.1019,0.101897,-466.159782,-466.151909,-466.150965,-466.192776,28.162,-1339.240375453,-1346.741618039,-1354.445546032,-1242.576379057 +gdb_61482,CC(OC(C)C#C)C#C,2.40631,0.9732,0.89881,1.2153,84.34,-0.258,0.0245,0.2825,1436.044,0.154032,-385.811934,-385.80124,-385.800296,-385.848265,38.651,-1863.9834815411,-1874.160422503,-1884.829330521,-1737.526612843 +gdb_72710,CC12OCC11CC2C=C1,2.67171,2.06739,1.62015,1.6419,79.97,-0.2237,0.0089,0.2325,909.4036,0.159045,-385.758828,-385.751642,-385.750698,-385.789627,30.694,-1830.658988587,-1843.037231121,-1853.706139139,-1700.730740101 +gdb_29370,c1c(c(c([nH]1)C=O)O)O,3.43527,1.23113,0.90769,4.7276,70.9,-0.2167,-0.0362,0.1805,1175.8802,0.100638,-473.86584,-473.857366,-473.856422,-473.899065,30.64,-1476.539344653,-1483.6647093481,-1491.368637341,-1380.740683168 +gdb_74152,CC1=CC(=O)CC11CO1,2.84904,1.42165,1.02528,3.5203,77.43,-0.24,-0.0505,0.1895,1143.5328,0.134977,-421.850901,-421.842699,-421.841755,-421.883853,30.856,-1752.1023918951,-1762.065352288,-1771.548268296,-1636.640108386 +gdb_97781,CCC#CC1OC1C#C,3.17598,0.77297,0.65058,2.1328,85.18,-0.2451,0.0094,0.2545,1725.9311,0.132549,-384.604586,-384.59475,-384.593806,-384.641128,34.531,-1734.213365323,-1743.151603519,-1752.634519527,-1621.259862796 +gdb_68232,OC12CC(C1)C1CN1C2,3.07065,1.63213,1.38692,0.444,77.47,-0.2183,0.0745,0.2928,992.72,0.173256,-403.111242,-403.103972,-403.103028,-403.142252,30.879,-1902.8551540551,-1916.068611068,-1927.330515091,-1766.0657221631 +gdb_57386,CC(C)(C)C12CC1OC2,2.65958,1.29675,1.1865,1.9477,84.43,-0.2275,0.0682,0.2957,1202.4212,0.203891,-388.252634,-388.243042,-388.242097,-388.286656,37.55,-2139.8414580131,-2154.2641248691,-2167.304389398,-1985.1937474901 +gdb_50697,O=CC1CCOC2CC12,3.04579,1.26411,0.99277,1.6232,75.68,-0.2441,-0.0231,0.221,1191.6153,0.160105,-423.021421,-423.013343,-423.012399,-423.054679,30.715,-1858.762606661,-1870.5804836581,-1881.249391676,-1730.121379134 +gdb_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_125158,CC1=C2C(O)CN2N=C1,2.65958,1.54464,1.03275,1.3652,76.54,-0.2331,0.0163,0.2495,1140.4122,0.137221,-417.9899,-417.981654,-417.980709,-418.023541,30.027,-1678.450405547,-1688.385128035,-1697.867416534,-1563.0602855731 +gdb_6156,CCC1CC(C1)(C)C,4.12582,1.08162,1.06056,0.06,85.72,-0.2753,0.0824,0.3577,1302.6631,0.222361,-314.279454,-314.269867,-314.268922,-314.313267,36.653,-2196.85253319,-2212.166890335,-2225.800778378,-2038.085853591 +gdb_123168,COCCCCC1CC1,7.53249,0.42937,0.42114,1.0264,91.47,-0.2495,0.0909,0.3404,2659.7069,0.227557,-389.472166,-389.461105,-389.46016,-389.509896,39.037,-2277.2571438871,-2292.5351055101,-2306.761362049,-2111.5652749641 +gdb_127263,Cn1cc(nn1)C2CC2,4.54202,0.99845,0.88016,4.1787,80.13,-0.231,0.0038,0.2349,1347.1184,0.148855,-398.119604,-398.111229,-398.110285,-398.153776,30.396,-1747.569894388,-1758.312220959,-1768.388132972,-1625.77541756 +gdb_94149,OC1CNC1(C#C)C#C,1.93487,1.72003,1.1918,1.3536,77.64,-0.2419,0.0082,0.2501,1088.1248,0.121283,-400.640151,-400.630856,-400.629912,-400.674267,34.569,-1607.926551564,-1616.315091876,-1625.205011879,-1499.82808617 +gdb_5431,Cc1c(cc[nH]1)C#C,3.49872,1.89701,1.23958,2.8531,77.55,-0.1974,0.0193,0.2167,938.861,0.11898,-325.543923,-325.536181,-325.535237,-325.575797,29.03,-1588.0665192231,-1596.5410282681,-1604.838579775,-1487.9443207281 +gdb_99665,CCC(C#N)C1CCC1,2.51442,1.07105,0.7947,3.9789,86.73,-0.2994,0.0375,0.3369,1495.1527,0.194288,-367.229096,-367.2193,-367.218356,-367.264307,35.807,-2113.14283259,-2126.548934866,-2138.996830899,-1965.874627907 +gdb_102957,OCC(COC=O)C#C,2.74097,0.91897,0.72289,4.0347,72.82,-0.2657,-0.0086,0.257,1499.8786,0.133043,-458.940701,-458.930815,-458.929871,-458.976745,34.497,-1671.7768473321,-1680.68245506,-1690.1653710681,-1557.998797979 +gdb_55096,NC(=O)N1CC2(O)CC12,4.01082,1.1303,0.97078,3.6713,69.63,-0.2289,0.0496,0.2785,1193.6529,0.13588,-455.134296,-455.125784,-455.12484,-455.167434,32.436,-1632.384342348,-1642.151519933,-1651.634435941,-1516.422561675 +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_53907,CC(=O)C(C#N)N1CC1,1.8954,1.5595,1.0286,2.9877,73.94,-0.2635,-0.0426,0.2209,1195.4335,0.133492,-417.998235,-417.988742,-417.987797,-418.033728,33.042,-1683.6806930621,-1692.832911827,-1702.315200326,-1569.4527197561 +gdb_131679,OCC1=CN=NOC1=N,2.71486,1.489,0.96733,3.2353,69.61,-0.2601,-0.0918,0.1683,1119.6835,0.099493,-469.954156,-469.945928,-469.944984,-469.987322,29.523,-1371.083319658,-1378.362424058,-1386.066352051,-1274.887444976 +gdb_109915,CCC1C(C)C=CC1O,2.16284,1.43045,1.07565,1.6876,86.36,-0.2505,0.0116,0.2621,1258.2326,0.205688,-388.306987,-388.297197,-388.296253,-388.341321,37.411,-2173.9484546901,-2188.2468747641,-2201.287766802,-2019.4965269751 +gdb_103201,CCC1(O)C2C3OC1C23,3.05123,1.51475,1.27735,0.5251,73.36,-0.2271,0.0667,0.2939,1049.38,0.158215,-422.952525,-422.944394,-422.94345,-422.984948,32.26,-1815.5297465971,-1827.314365617,-1837.983273635,-1686.364549055 +gdb_124598,CC(C)n1cnoc1=O,2.70753,1.33113,1.10954,5.5181,69.25,-0.2517,-0.0063,0.2455,1148.2767,0.135635,-455.174204,-455.165609,-455.164665,-455.208301,31.111,-1657.42697152,-1667.142065858,-1676.624981866,-1542.066971978 +gdb_126422,CCc1nc([nH]n1)CO,4.85935,0.88085,0.78577,3.3245,74.6,-0.2437,0.0227,0.2663,1471.4146,0.148472,-435.299895,-435.29052,-435.289576,-435.336294,32.521,-1724.028266744,-1734.1424568061,-1744.218368819,-1603.375228787 +gdb_18911,CC12C3C4CN1C2C34,3.95585,2.36651,2.11206,1.4774,70.17,-0.2199,0.0819,0.3018,733.5712,0.144009,-326.675889,-326.669783,-326.668839,-326.705637,25.349,-1670.533752003,-1681.8119712601,-1691.295514777,-1555.7065076021 +gdb_121741,CCCNC(=O)OCC,5.34742,0.58546,0.56567,2.3015,81.36,-0.2452,0.0658,0.311,2088.1706,0.192396,-441.542913,-441.531636,-441.530692,-441.581713,38.497,-2036.714118917,-2049.189625346,-2061.637521379,-1891.185996691 +gdb_86168,CC1CC(O)C=C1C#C,2.72257,1.18271,0.885,1.367,87.48,-0.2338,-0.0268,0.2071,1319.5688,0.158043,-385.877163,-385.867946,-385.867002,-385.911046,35.088,-1904.915266102,-1916.0190378571,-1926.687945875,-1776.922255372 +gdb_36440,N#CCC1OC2CNC12,4.10896,1.04141,0.97867,6.5596,72.81,-0.2453,0.0398,0.2851,1222.3617,0.137091,-417.96925,-417.961395,-417.960451,-418.002373,29.276,-1665.492344697,-1675.672423204,-1685.155339212,-1549.777175061 +gdb_103721,COC1(C)CC1(O)C#C,2.98677,1.20364,1.00714,2.009,79.74,-0.2362,0.0324,0.2686,1240.388,0.154102,-422.957817,-422.947399,-422.946455,-422.992633,38.381,-1818.850524225,-1829.2000301621,-1839.86893818,-1691.18695572 +gdb_81989,CC1C2CC2C1(N)C#N,2.41625,1.44553,1.28384,3.055,79.66,-0.2633,0.0297,0.293,1096.3055,0.159618,-382.05232,-382.04345,-382.042506,-382.085374,33.997,-1853.9527501761,-1865.2736400451,-1875.942548063,-1725.0793443191 +gdb_107981,OCC12CC3C1CC23O,2.6588,1.38593,1.33924,1.118,76.02,-0.2524,0.0753,0.3276,1071.8633,0.158398,-422.944451,-422.936007,-422.935063,-422.977372,32.732,-1810.4632389311,-1822.0514476341,-1832.720355652,-1681.610540871 +gdb_31767,c1c(nc2n1CC2)CO,5.37988,1.01476,0.87894,4.1794,76.78,-0.2132,0.0377,0.2509,1294.7093,0.137898,-418.004037,-417.996022,-417.995078,-418.037363,29.321,-1687.32150028,-1697.4011773471,-1706.884093355,-1571.7337149711 +gdb_131770,C(c1c(=O)nnon1)O,2.81794,1.50559,0.98727,3.1746,60.99,-0.2658,-0.1126,0.1532,1074.8047,0.074169,-505.841308,-505.833211,-505.832266,-505.874885,28.169,-1163.9369511771,-1169.520526259,-1176.037834733,-1081.113920794 +gdb_72220,CC12CC3COC(C1)C23,3.18264,1.64126,1.33922,1.6202,81.25,-0.235,0.0817,0.3167,1029.177,0.184434,-387.078918,-387.071368,-387.070424,-387.11062,30.856,-2031.175724483,-2045.1026592291,-2056.957559257,-1888.443154852 +gdb_129249,N=C1OCC2=C1C=NO2,3.50993,1.62044,1.11645,2.2127,66.78,-0.2599,-0.0354,0.2245,982.2594,0.091798,-452.739282,-452.732938,-452.731994,-452.770168,24.246,-1385.1947420501,-1392.7681481711,-1399.879080159,-1294.561734653 +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_23873,OC(C#C)C(F)(F)F,3.04852,1.74823,1.41129,1.7209,45.21,-0.2895,0.013,0.3025,841.7778,0.066377,-528.863071,-528.85523,-528.854286,-528.89565,27.695,-1100.8986520551,-1105.754944206,-1111.6805116931,-1027.5064544331 +gdb_10690,CC(O)C1(CC1)C#N,2.37712,1.92395,1.51289,3.2556,68.59,-0.2798,0.0247,0.3046,935.7366,0.140938,-363.868076,-363.859449,-363.858505,-363.901079,31.608,-1654.456971423,-1664.152612982,-1673.636156499,-1541.416245145 +gdb_127479,Cn1c(c(c(n1)N)O)N,2.40101,1.61596,0.97803,1.7172,73.59,-0.1899,0.0466,0.2365,1170.4562,0.136698,-451.332846,-451.323172,-451.322228,-451.367025,34.833,-1596.101144459,-1605.138529077,-1614.621445085,-1480.432410489 +gdb_15869,CN1CC(N)C1C#N,2.53081,2.07747,1.26548,5.0244,69.81,-0.2374,0.0169,0.2544,971.9301,0.142554,-360.020269,-360.011922,-360.010978,-360.053011,30.285,-1589.084338821,-1598.955055391,-1608.438598908,-1475.519642528 +gdb_4079,C1CNC=CC1=NO,4.60998,1.51082,1.18087,2.8095,74.1,-0.1886,-0.0087,0.1798,981.4502,0.132846,-379.899988,-379.892766,-379.891822,-379.931208,27.957,-1525.877867287,-1535.565978738,-1544.45652625,-1418.095666429 +gdb_36562,C#CC(CCC#N)C#N,2.72017,0.86561,0.68504,4.0022,76.05,-0.3004,-0.0082,0.2922,1539.7297,0.110903,-379.660489,-379.651059,-379.650115,-379.695703,32.676,-1608.760511025,-1616.1757848781,-1624.472708876,-1507.9844481521 +gdb_26809,c1c([nH]c(c1N)O)C#N,3.9418,1.0794,0.8512,5.1943,75.62,-0.206,-0.0127,0.1933,1251.1114,0.103062,-432.914273,-432.906175,-432.905231,-432.946802,30.274,-1482.732230974,-1490.093539053,-1497.797467046,-1386.392656731 +gdb_92321,CC1=C2C(O)CC2CC1,2.2218,1.68132,1.04781,1.1702,87.38,-0.2119,0.0246,0.2366,1193.1913,0.18283,-387.081119,-387.072286,-387.071342,-387.114353,34.076,-2032.5568717921,-2045.6787124911,-2057.533612519,-1890.785645949 +gdb_50775,C#CC(=O)C#CCC=O,3.54635,0.65074,0.5624,2.6765,79.22,-0.2702,-0.0886,0.1817,1818.5145,0.084612,-419.374527,-419.364932,-419.363988,-419.412011,31.582,-1453.8586593571,-1459.3932887371,-1466.504220725,-1367.9821701801 +gdb_101685,OCC(O)CC(O)CO,4.58048,0.65483,0.59603,1.884,71.64,-0.2577,0.0471,0.3048,1828.5026,0.180907,-498.487203,-498.476715,-498.475771,-498.522964,38.539,-1877.3506782591,-1889.432109036,-1901.287009064,-1736.3970966431 +gdb_92621,CC1CC2CCCC2O1,2.66434,1.40342,1.27869,1.4484,83.95,-0.2347,0.0745,0.3092,1147.8514,0.208724,-388.323187,-388.31487,-388.313926,-388.356483,33.005,-2184.1141004901,-2199.3368413211,-2212.377733359,-2029.0108184331 +gdb_7121,CNCC(=O)OC=N,6.29038,0.93852,0.8907,1.1452,64.6,-0.2342,-0.0254,0.2089,1298.9944,0.129298,-417.076141,-417.06719,-417.066245,-417.110679,30.226,-1499.739607401,-1508.342128282,-1517.232048285,-1393.783457733 +gdb_12764,CC12CN1CC2C=O,3.03042,1.91773,1.58152,1.6201,68.56,-0.2354,-0.0278,0.2076,880.207,0.141098,-363.82765,-363.819831,-363.818886,-363.859963,28.675,-1629.089292589,-1639.2919614201,-1648.774877428,-1515.615585101 +gdb_64415,CC1(C)OCCC2NC12,2.35852,1.66469,1.31214,2.4711,81.58,-0.2399,0.0698,0.3097,1097.124,0.195162,-404.337798,-404.329112,-404.328168,-404.370439,34.819,-2044.6784631451,-2058.780472902,-2071.228368935,-1895.54153666 +gdb_108975,OCC1=CC2C3CC2C13,5.04824,1.07612,0.99605,1.5299,81.45,-0.2079,0.0171,0.225,1225.6223,0.160264,-385.826471,-385.818869,-385.817925,-385.858731,30.059,-1873.1055798741,-1885.2227786641,-1895.891686682,-1744.094122037 +gdb_107983,OCC12NC3C1CC23O,2.75874,1.38904,1.34207,3.2752,71.84,-0.231,0.0658,0.2968,1048.0975,0.147598,-438.982883,-438.974786,-438.973842,-439.015401,31.601,-1685.9754934751,-1696.892267548,-1706.968179561,-1563.247283255 +gdb_73374,CC12COC3C(CC13)O2,2.45828,2.24169,1.61291,1.8963,73.54,-0.2252,0.0848,0.31,904.8974,0.161284,-423.013397,-423.00653,-423.005586,-423.04415,28.844,-1853.7274744451,-1866.305264841,-1876.974172859,-1723.514336873 +gdb_107069,OCC12CCC(O)C1N2,3.79473,1.06728,0.9487,2.9319,74.17,-0.2465,0.0624,0.3089,1271.7117,0.172094,-440.26566,-440.256849,-440.255905,-440.299284,33.73,-1863.0779860541,-1875.323824189,-1886.585728212,-1727.672839016 +gdb_2075,C1CC(=O)COC1,4.49447,2.55537,1.76819,2.8725,57.08,-0.2324,-0.0213,0.2111,704.6324,0.126251,-345.676243,-345.669923,-345.668979,-345.706559,23.54,-1450.199026869,-1459.564598694,-1467.86277771,-1351.336866446 +gdb_32525,CCc1cocc1NC,1.95823,1.51154,0.91524,1.7959,82.31,-0.1882,0.0341,0.2223,1322.6006,0.171294,-403.171355,-403.161971,-403.161027,-403.205709,34.66,-1940.5766025721,-1952.463505559,-1963.725409582,-1805.885560776 +gdb_111986,CCC1C=CC2(C)CC12,3.89506,1.0367,0.92466,0.2203,91.53,-0.2226,0.0222,0.2448,1392.8607,0.206029,-351.163929,-351.154732,-351.153788,-351.197506,35.964,-2220.854124931,-2235.5252853511,-2248.566177389,-2066.183196575 +gdb_83319,CC12CCC(C1O)C2=O,2.17543,1.73341,1.43614,2.6709,74.45,-0.2298,-0.0155,0.2143,1019.5,0.159316,-423.03366,-423.025116,-423.024172,-423.066331,32.862,-1866.4426893121,-1877.9681471151,-1888.6370551331,-1737.4331140021 +gdb_8286,CN1CC(C1)OC=O,8.01131,0.90439,0.87902,3.3107,67.81,-0.2291,0.0051,0.2342,1304.2626,0.141012,-400.990584,-400.982325,-400.981381,-401.024221,28.881,-1594.655991232,-1604.581928594,-1614.065472111,-1481.757081988 +gdb_32609,CCn1cc([nH]c1=O)O,2.80269,1.25275,0.92694,3.1896,71.3,-0.1861,0.0431,0.2292,1250.2778,0.13556,-455.199351,-455.190132,-455.189188,-455.233938,33.237,-1673.206940343,-1682.530469065,-1692.013385073,-1558.1544202111 +gdb_69440,CC12CNC(C#N)C1N2,3.9432,1.16019,1.01246,4.9493,76.36,-0.256,0.0227,0.2787,1188.8217,0.149528,-398.121741,-398.113566,-398.112622,-398.154355,31.24,-1748.910881121,-1759.778709492,-1769.854621505,-1626.1387452711 +gdb_59134,CC(C)N1C2C3OC2C13,4.11748,1.13394,1.03148,1.5397,78.83,-0.223,0.0606,0.2836,1223.9158,0.1691,-403.027216,-403.018916,-403.017972,-403.06009,32.456,-1850.128082821,-1862.695205564,-1873.957109587,-1714.508327705 +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_32574,CCn1c(cnc1O)C,1.93844,1.87942,1.03697,2.5986,77.96,-0.1918,0.0517,0.2434,1178.3837,0.159814,-419.262345,-419.253098,-419.252154,-419.296563,33.95,-1849.069475138,-1860.1531666051,-1870.822074623,-1720.670466085 +gdb_58741,CC(O)C12CC(C)(C1)C2,3.51454,1.05049,0.96589,1.5395,86.57,-0.2553,0.074,0.3293,1352.9239,0.204623,-388.253872,-388.24425,-388.243306,-388.287957,37.386,-2140.6183141551,-2155.0221557411,-2168.063047779,-1986.010136699 +gdb_117228,CCNC(=O)N1CC1C,3.27578,0.89699,0.82922,3.3381,81.78,-0.2402,0.0507,0.2908,1522.8246,0.181588,-420.42634,-420.416075,-420.415131,-420.462732,36.626,-1951.635193679,-1963.857186472,-1975.7120865,-1811.22942742 +gdb_127813,CN1N=NNC(=O)C1=N,2.5444,1.89794,1.09449,1.2379,69.43,-0.2471,-0.053,0.1941,1017.9141,0.102271,-466.167407,-466.159655,-466.158711,-466.199891,28.209,-1344.025131578,-1351.602302753,-1359.306230746,-1247.041105592 +gdb_6494,CC1(CC1)NC(=O)N,3.85115,1.34957,1.30081,3.6666,68.52,-0.2384,0.0546,0.293,1035.6588,0.153186,-381.152506,-381.143551,-381.142607,-381.18602,33.176,-1683.9925650351,-1694.3703088771,-1704.446848399,-1564.278908051 +gdb_82876,CC1C2OC3CC2(C)C13,2.75522,1.71973,1.37144,1.6282,81.94,-0.2352,0.0925,0.3277,1040.7782,0.183371,-387.059765,-387.051911,-387.050966,-387.091508,32.095,-2019.1570446061,-2032.893216616,-2044.747489135,-1876.450202844 +gdb_25816,NC(=[NH2+])C1=CC=C([O-])O1,3.96939,1.13114,0.88418,6.7329,83.83,-0.19,-0.043,0.1471,1230.4606,0.114064,-454.004009,-453.996006,-453.995062,-454.036459,30.802,-1550.970697179,-1559.2801713571,-1567.577095355,-1447.948152086 +gdb_765,c1nc(on1)N,9.86886,3.93452,2.81731,3.0643,40.19,-0.2475,0.0015,0.249,427.0676,0.063595,-317.41389,-317.409159,-317.408214,-317.441698,17.011,-880.624167785,-885.65365242,-890.393855406,-822.07444054 +gdb_42129,C1CCCC=CCCC1,1.79546,1.70925,1.0355,0.2479,93.99,-0.2349,0.0258,0.2608,1284.4634,0.232187,-352.368285,-352.35934,-352.358396,-352.401426,35.972,-2348.7467342211,-2365.3531323971,-2379.580016445,-2180.4312501691 +gdb_126984,CCOc1cnoc1C,3.23217,1.05046,0.8048,3.4404,76.47,-0.2176,-0.0053,0.2123,1418.3839,0.146181,-439.078566,-439.069251,-439.068306,-439.113903,32.53,-1746.0174371221,-1756.169905233,-1766.245189737,-1625.058174773 +gdb_65612,CC1(CC2OCC12)C#C,3.26831,1.25972,1.18328,1.1168,80.94,-0.2444,0.0476,0.292,1124.0668,0.158046,-385.81999,-385.811453,-385.810508,-385.85316,33.111,-1869.0386940451,-1880.56917192,-1891.237452429,-1740.598269398 +gdb_29847,CN1C=C(OC1=N)C#N,4.11624,1.12821,0.89043,4.5822,76.95,-0.2182,-0.0414,0.1769,1219.3313,0.10148,-432.902492,-432.894178,-432.893234,-432.936999,29.019,-1475.339547445,-1482.56531358,-1490.269241573,-1380.241186004 +gdb_108505,CCC12CCCC1CO2,2.4848,1.48857,1.14267,1.657,84.41,-0.2398,0.0773,0.3171,1196.1747,0.207192,-388.298791,-388.290003,-388.289059,-388.332301,34.194,-2168.8053909261,-2183.7325750181,-2196.773467056,-2013.836395795 +gdb_60984,CC(C=O)C1CC1C#C,2.05622,1.33306,0.92536,3.0534,82.26,-0.243,-0.0193,0.2237,1303.6255,0.155816,-385.854791,-385.844822,-385.843878,-385.890719,35.831,-1890.876634754,-1901.508519741,-1912.177427759,-1764.166879929 +gdb_104529,COC1(CCC1)CC#C,2.18403,1.3863,1.03506,1.318,84.11,-0.2444,0.0505,0.2949,1255.106,0.180063,-387.03746,-387.027628,-387.026684,-387.072215,36.763,-2005.1604563611,-2017.655415569,-2029.510315597,-1864.3436717071 +gdb_73665,OC12COCC1OC2=O,2.52334,1.7104,1.42541,3.3106,60.47,-0.2713,-0.0131,0.2581,940.7577,0.112907,-494.919259,-494.91176,-494.910816,-494.951295,28.037,-1521.9885665051,-1530.6143052191,-1538.911229217,-1418.8103991801 +gdb_36947,C(C1CCC1)C1CCO1,4.33255,0.84501,0.75258,1.631,86.39,-0.2403,0.0862,0.3264,1585.0342,0.206598,-388.263711,-388.254598,-388.253654,-388.298794,33.803,-2146.7923752061,-2161.5156188731,-2174.556510911,-1992.8104517321 +gdb_64743,CC1(CC#N)COC1=O,2.69625,1.27266,1.10996,5.8584,68.29,-0.2847,-0.0074,0.2773,1127.2674,0.123452,-437.925866,-437.917117,-437.916173,-437.959772,31.067,-1650.539432736,-1659.2699654531,-1668.1598854561,-1542.05316678 +gdb_56942,NC(C#N)C1OC1C#N,3.91909,1.02653,0.88999,1.8234,67.53,-0.2821,-0.019,0.2631,1230.6687,0.100464,-432.846834,-432.838122,-432.837178,-432.880815,30.622,-1440.413651523,-1447.389669076,-1455.093597069,-1344.985220348 +gdb_33560,C#CC1(OCC=C1)C#N,2.20031,1.66705,1.22951,4.5717,73.84,-0.2757,-0.0202,0.2555,1036.9475,0.099277,-399.510812,-399.502616,-399.501672,-399.54397,29.909,-1527.1077849271,-1534.408852142,-1542.112780135,-1431.779127683 +gdb_46120,O=C1CNC(CC#N)C1,4.21073,0.91536,0.85024,3.0856,72.18,-0.2389,-0.0346,0.2043,1334.7679,0.136583,-418.039919,-418.031408,-418.030464,-418.074133,30.904,-1709.837778218,-1719.6062108211,-1729.089126829,-1594.807220901 +gdb_17521,CCC12CC3C1N3C2,4.52129,1.65239,1.54464,1.9693,73.82,-0.231,0.0716,0.3026,910.4231,0.166525,-327.864058,-327.856879,-327.855935,-327.895331,28.321,-1788.26887311,-1800.6508806981,-1811.320416225,-1661.0276181621 +gdb_20643,Cc1cc(=O)[nH]nc1,3.90945,1.86008,1.27029,3.6041,67.37,-0.2369,-0.0572,0.1797,905.5127,0.109107,-378.770489,-378.763636,-378.762692,-378.801639,25.406,-1444.9586992101,-1453.1012559941,-1460.805811496,-1350.5035344941 +gdb_94173,CC1[NH2+]CC1(C)C([O-])=O,2.43772,1.45774,1.17725,5.4829,74.39,-0.2535,0.023,0.2764,1134.829,0.171093,-440.308636,-440.299626,-440.298682,-440.341908,34.436,-1890.0458128381,-1902.1667766821,-1913.428680705,-1754.4197826321 +gdb_7880,NC1=CC(=N)OC1=O,4.09501,1.91385,1.30469,3.7137,63.48,-0.2391,-0.068,0.1711,849.5702,0.085133,-414.725133,-414.71838,-414.717436,-414.755886,25.363,-1280.164168157,-1286.591742844,-1293.110306336,-1198.574820468 +gdb_4682,Cc1cnc(o1)C#C,6.21145,1.40233,1.15225,2.1539,72.8,-0.2288,-0.0338,0.1951,985.6957,0.095007,-361.46951,-361.462309,-361.461365,-361.500957,26.141,-1405.038459157,-1412.074717574,-1419.186277071,-1317.763252419 +gdb_30252,CC1CN2C=CC(N)=C12,2.62899,1.54326,1.03334,2.1242,85.16,-0.1697,0.0534,0.2231,1177.1965,0.16099,-382.068346,-382.059748,-382.058804,-382.101694,32.575,-1864.0092094101,-1875.5007817271,-1886.169689745,-1735.320291199 +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_2003,C#CC12CC(C1)O2,6.46389,2.0966,2.07997,1.9161,61.1,-0.241,0.0143,0.2553,662.2897,0.100947,-307.209274,-307.203358,-307.202413,-307.238732,23.072,-1294.190249325,-1302.032856807,-1309.144416304,-1208.4166716241 +gdb_48730,O=CC12NC1C1CC2O1,3.15129,1.62821,1.34568,3.3356,69.63,-0.2513,-0.0337,0.2176,952.1747,0.125369,-437.822811,-437.816058,-437.815114,-437.85403,26.924,-1585.871492741,-1595.854533422,-1604.744453425,-1475.699110102 +gdb_27717,C#Cc1c(nc(o1)N)N,2.94849,1.35508,0.9298,1.2826,78.7,-0.1794,0.0061,0.1855,1177.6911,0.101152,-432.877393,-432.868904,-432.86796,-432.91004,32.202,-1459.589699054,-1466.705651114,-1474.409579107,-1363.324170873 +gdb_97455,C[NH+]=CNCCC([O-])=O,2.89598,0.8788,0.7007,8.4809,79.06,-0.2244,0.0148,0.2392,1593.405,0.157962,-456.355752,-456.345836,-456.344892,-456.391546,34.734,-1771.007355538,-1781.6706159751,-1792.339523993,-1643.341276997 +gdb_123756,C1CC(O1)C1=CC=NO1,4.73352,1.09283,1.02262,3.0472,71.63,-0.2551,-0.0238,0.2313,1174.0539,0.125757,-437.856163,-437.848764,-437.84782,-437.889316,26.781,-1606.8001729091,-1616.3778427761,-1625.267762779,-1497.8413926761 +gdb_13926,O=C1NCC11CCO1,3.6518,1.88618,1.5429,3.7863,61.82,-0.2336,0.0153,0.2488,843.29,0.119425,-399.795161,-399.787907,-399.786963,-399.827188,26.062,-1472.368919839,-1481.148398258,-1489.445949765,-1371.830682877 +gdb_46545,C1CC2(C1)CCC(=O)O2,3.80123,1.17029,1.06931,4.2912,75.27,-0.2609,0.0162,0.2771,1179.5972,0.160591,-423.074495,-423.066711,-423.065767,-423.107016,30.339,-1892.0670193271,-1904.0693839701,-1914.738291988,-1762.963317667 +gdb_65886,CC1(COC1)C#CC#C,4.11682,0.75833,0.7092,1.1925,91.65,-0.2465,-0.0198,0.2267,1594.8709,0.133532,-384.615018,-384.605712,-384.604768,-384.649584,33.856,-1740.7595392111,-1750.030357177,-1759.513273185,-1626.5660789 +gdb_25552,c1cn(c(=O)[nH]1)CC=O,3.38054,1.11417,0.88658,4.1514,67.9,-0.2051,-0.0356,0.1696,1237.8055,0.112501,-454.004607,-453.996323,-453.995378,-454.038663,29.501,-1551.3459475611,-1559.4790917101,-1567.775388199,-1449.331181922 +gdb_111297,COC1C2OC2(C)C1C,3.14639,1.20034,1.03264,2.6848,79.32,-0.2378,0.078,0.3158,1261.8091,0.179738,-424.185479,-424.175661,-424.174717,-424.219924,36.003,-1961.367858269,-1973.8709750941,-1985.725875122,-1820.100522153 +gdb_53069,CC#CC1=CCC(=O)N1,5.36236,0.76208,0.67281,4.181,86.3,-0.2104,-0.0267,0.1837,1626.9139,0.123402,-400.781128,-400.772079,-400.771135,-400.817651,31.832,-1696.3908878571,-1704.9337953831,-1713.823715386,-1589.8028366261 +gdb_113701,CC(C)(O)C1OC1CO,3.00503,0.96911,0.90798,2.5153,75.09,-0.2587,0.0569,0.3156,1402.8461,0.179088,-461.335665,-461.325165,-461.324221,-461.371244,38.845,-1918.9350721801,-1931.009600358,-1942.864500386,-1778.123307598 +gdb_7035,C(C=O)C(=O)CC=O,7.08725,0.82461,0.76668,0.6112,61.05,-0.2547,-0.0469,0.2079,1372.1393,0.102336,-419.705362,-419.696383,-419.695439,-419.742415,28.778,-1428.290177643,-1435.0986502931,-1442.8032057951,-1337.643365048 +gdb_87777,CC1OC11CC2(C)NC12,3.94599,1.04778,1.03072,1.4602,80.54,-0.2269,0.0727,0.2996,1281.6495,0.169298,-403.092083,-403.08319,-403.082246,-403.125358,34.174,-1890.8327091241,-1903.02771903,-1914.289623053,-1755.464585117 +gdb_119397,CCCC12CC(C1)CC2,3.76662,0.92167,0.88058,0.0787,92.65,-0.2807,0.0847,0.3654,1496.7972,0.230992,-352.361714,-352.352703,-352.351759,-352.395657,35.672,-2344.6233725821,-2361.1883551641,-2375.415239212,-2176.8111507481 +gdb_36388,C#CCC1OC1CC#N,6.03205,0.67103,0.65545,4.6992,76.05,-0.2753,0.0234,0.2987,1654.9294,0.121783,-400.702721,-400.693433,-400.692489,-400.738178,32.627,-1647.1897896941,-1655.5827225691,-1664.472642572,-1539.932813869 +gdb_111825,COC1C2COC2C1=O,2.65722,1.50796,1.14855,3.1455,68.98,-0.2246,-0.0432,0.1813,1090.2516,0.13467,-458.916178,-458.907753,-458.906808,-458.949854,30.111,-1656.3884441251,-1666.210842502,-1675.693131001,-1541.12445346 +gdb_14669,C#CCCC#CCO,10.84896,0.58754,0.57668,1.711,77.23,-0.247,0.0289,0.2759,1855.0896,0.127352,-346.532644,-346.52295,-346.522005,-346.569124,32.707,-1592.917163793,-1601.055328014,-1609.945248017,-1489.051874113 +gdb_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_61391,CC(C)(O)CC(N)C#N,2.82482,0.92747,0.83949,5.9195,79.41,-0.2474,0.0322,0.2796,1463.0361,0.180401,-420.42014,-420.409356,-420.408412,-420.456086,39.848,-1947.7446378791,-1959.640953501,-1971.495853529,-1807.0590026061 +gdb_17893,CC1C2COCC1O2,2.72411,2.38438,2.14158,1.4215,66.47,-0.2335,0.0828,0.3163,780.5729,0.155593,-384.919946,-384.913078,-384.912134,-384.950598,27.064,-1698.934181834,-1710.622164468,-1720.69870399,-1577.7847842581 +gdb_76257,CC1C(O)C(=O)N1C=N,2.51785,1.41143,0.98548,4.0477,73.35,-0.2497,-0.0297,0.22,1187.1071,0.134613,-455.1598,-455.150361,-455.149417,-455.194499,33.031,-1648.3883318841,-1657.573808626,-1667.056724634,-1533.40609276 +gdb_72448,CC12OCC(O1)C1NC21,2.51584,2.19744,1.5783,2.4064,69.94,-0.238,0.0756,0.3136,899.1186,0.149508,-439.061174,-439.054252,-439.053307,-439.092029,28.698,-1735.1038005941,-1746.757897742,-1756.833182246,-1611.3320429071 +gdb_80184,CC1C2OC(=O)C(N)C12,2.29064,1.67565,1.39849,5.0892,70.69,-0.2446,0.005,0.2496,1016.5527,0.148578,-439.101212,-439.092853,-439.091909,-439.13408,31.698,-1760.228005936,-1770.980372651,-1781.056284664,-1637.719423866 +gdb_63880,CC1(O)CN2CC12C=O,2.55665,1.46385,1.23024,5.0271,73.04,-0.2416,-0.0354,0.2062,1082.6794,0.145088,-439.043931,-439.034984,-439.03404,-439.077203,33.606,-1724.283662907,-1734.66705433,-1744.742966343,-1602.028594473 +gdb_17034,CC1C2CC1C2C=O,3.6043,1.7107,1.38142,2.4265,72.98,-0.2452,-0.025,0.2202,945.2951,0.153745,-347.759041,-347.751571,-347.750626,-347.790816,28.356,-1734.6406989521,-1745.9515486771,-1756.02746069,-1614.4520176551 +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_128036,CN=COc1ccno1,6.6836,0.79706,0.71635,0.7675,75.32,-0.2423,-0.0204,0.2219,1521.2141,0.111674,-453.926671,-453.91836,-453.917415,-453.961224,28.927,-1502.4404061371,-1510.556607543,-1518.852904032,-1400.737512471 +gdb_20955,CCOc1conn1,7.61238,1.16169,1.02076,3.0915,60.66,-0.241,-0.0393,0.2018,1100.478,0.106315,-415.826098,-415.818689,-415.817745,-415.85878,25.843,-1343.1779944281,-1350.9710286991,-1358.675584201,-1249.4281498281 +gdb_54615,NC1=C(C[NH2+]C1)C([O-])=O,2.5848,1.47472,0.96396,14.5266,75.88,-0.1734,-0.0214,0.1521,1168.9128,0.138466,-455.127295,-455.119038,-455.118094,-455.160469,30.679,-1627.9911518391,-1637.9183442191,-1647.401260227,-1512.05196149 +gdb_72832,NC12COC1C(=O)OC2,2.73531,1.60502,1.29658,5.8412,63.97,-0.2525,-0.009,0.2435,993.1979,0.125423,-475.025801,-475.01802,-475.017075,-475.05881,28.827,-1576.5736918881,-1585.911025808,-1594.800318302,-1467.268526687 +gdb_46074,O=C1NCC(N1)C1CN1,2.96241,1.32216,1.14363,3.6403,71.28,-0.2442,0.0567,0.301,1113.9993,0.150772,-435.284207,-435.276041,-435.275097,-435.317749,30.519,-1714.183905552,-1725.0567539951,-1735.132666008,-1591.738074382 +gdb_24029,C#CCc1ccccn1,4.47698,1.06921,0.86762,1.6191,83.13,-0.2524,-0.025,0.2274,1275.3438,0.125442,-363.640972,-363.633186,-363.632241,-363.674308,29.368,-1745.117589216,-1754.4536681181,-1763.342960612,-1636.785690474 +gdb_132358,Cc1cc(nc(c1)F)C,1.88919,1.73648,0.91504,3.2184,79.09,-0.2464,-0.022,0.2244,1240.4712,0.135186,-426.059415,-426.050787,-426.049843,-426.094015,31.15,-1774.116035124,-1783.8116766831,-1793.2945926911,-1659.7230269511 +gdb_19810,O=C1CN2C3CC3C12,4.16766,2.03999,1.81274,2.2424,63.98,-0.2373,-0.0328,0.2045,757.2472,0.119473,-362.59907,-362.592939,-362.591995,-362.629246,24.417,-1485.995905283,-1495.480703818,-1503.778255325,-1384.552172834 +gdb_111598,COC1C2CN3CC2C13,4.2286,1.27006,1.23343,2.5872,78.6,-0.2221,0.0807,0.3028,1099.4643,0.173303,-403.075531,-403.068168,-403.067224,-403.107451,29.413,-1880.4461801561,-1893.6012788321,-1904.863182855,-1744.227781454 +gdb_32900,Cc1ccc(o1)CCO,4.01491,0.83179,0.7231,1.4796,80.41,-0.2047,0.0238,0.2286,1576.1025,0.158514,-423.062992,-423.053537,-423.052593,-423.09815,33.799,-1884.8487833001,-1895.8025804041,-1906.471488422,-1757.3998228731 +gdb_84429,CC12CC1(O)C(O)C=C2,2.3605,1.71569,1.31491,2.0498,76.53,-0.2216,-0.0032,0.2183,1042.1388,0.158748,-423.0217,-423.013163,-423.012219,-423.054156,33.979,-1858.9376816721,-1870.4675320381,-1881.1364400561,-1729.793191927 +gdb_110060,COC1C(C)CCC1O,1.8973,1.71075,1.02207,1.4964,81.41,-0.2445,0.0645,0.309,1255.6038,0.205862,-425.433047,-425.423222,-425.422278,-425.468163,36.952,-2116.3763864671,-2130.6522162171,-2143.693108255,-1962.1591471181 +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_38228,C1C2CC11CCN3C2C13,3.04263,2.04507,1.69403,1.5917,83.37,-0.2149,0.0342,0.249,883.9766,0.173789,-365.874244,-365.867926,-365.866982,-365.904236,28.522,-1890.812628836,-1904.6241019261,-1915.886005949,-1753.6404164541 +gdb_80093,CC1C2C=CCC(C)C12,2.0686,1.68945,1.31385,0.2857,90.34,-0.2218,0.0264,0.2482,1136.8923,0.207484,-351.165416,-351.156609,-351.155665,-351.198333,35.054,-2221.787230814,-2236.7031197441,-2249.744011782,-2066.7021465181 +gdb_10687,CC(N)C1(CN1)C#N,2.82161,1.8889,1.34065,5.5392,68.65,-0.2641,0.0261,0.2902,946.9437,0.142793,-360.024718,-360.016241,-360.015296,-360.05738,31.284,-1591.876126362,-1601.665266762,-1611.14818277,-1478.2612293491 +gdb_129518,c1c(nno1)NC(=O)N,5.29047,1.0041,0.84455,4.6936,61.93,-0.2399,-0.0377,0.2023,1241.8953,0.089873,-486.07782,-486.070049,-486.069105,-486.110716,28.24,-1300.07942129,-1306.75611705,-1313.867049038,-1210.091493145 +gdb_53126,CC#CC1C2C3CC2C13,5.64923,0.85331,0.82052,0.2266,90.03,-0.2355,0.0554,0.2909,1473.1973,0.159114,-348.655204,-348.646911,-348.645967,-348.689625,30.922,-1902.3098487341,-1913.9940663141,-1924.662974332,-1774.910461518 +gdb_38503,C1CC23OC12CC1NC31,3.12329,1.77449,1.59179,1.775,74.07,-0.2414,0.0751,0.3166,911.7278,0.150041,-401.883853,-401.877179,-401.876235,-401.91454,27.947,-1760.5091299681,-1772.3194768571,-1782.39538887,-1636.887974441 +gdb_26928,Cc1c[nH]c(c1C=O)N,2.33708,1.65601,0.97627,4.3772,80.33,-0.1879,-0.015,0.1729,1167.6197,0.136853,-418.073426,-418.064754,-418.06381,-418.106255,32.813,-1730.863722281,-1740.531125935,-1750.014041943,-1614.964064999 +gdb_36661,N#CCOC1C2COC12,4.22347,0.9451,0.90095,5.0668,69.32,-0.2494,0.0093,0.2587,1290.524,0.123693,-437.824333,-437.816237,-437.815293,-437.858126,29.077,-1586.8265614391,-1595.966857533,-1604.856777536,-1478.269386966 +gdb_127770,Cn1c2c(nn1)CCN2,3.23684,1.60101,1.09763,5.1601,75.85,-0.2003,0.0172,0.2175,1076.9583,0.139231,-414.175443,-414.167727,-414.166782,-414.207928,28.545,-1634.005198095,-1644.271872844,-1653.754161343,-1517.529487551 +gdb_128733,COc1c(non1)C#N,2.42352,1.56615,0.95714,4.1214,63.88,-0.2944,-0.0855,0.2089,1120.3904,0.077255,-468.758382,-468.750731,-468.749787,-468.791136,26.562,-1248.575992606,-1254.440064211,-1260.958000194,-1165.492545988 +gdb_55783,CC(=O)NC1=NCCO1,4.55513,0.95832,0.80369,4.2266,72.7,-0.2355,-0.0007,0.2348,1405.4752,0.136008,-455.196251,-455.187101,-455.186156,-455.232161,31.139,-1671.261662443,-1680.628489286,-1690.110777785,-1557.0393367181 +gdb_127750,Cn1c(c(nn1)O)C=O,2.54633,1.71477,1.03142,4.9539,68.67,-0.2501,-0.079,0.1711,1068.6761,0.101449,-470.018299,-470.010479,-470.009535,-470.050846,27.972,-1411.333629445,-1418.868757517,-1426.57268551,-1314.749326692 +gdb_59944,CC(O)CC(C)(C)C#C,2.12757,1.07357,0.94346,1.3779,87.71,-0.2546,0.0594,0.314,1432.4956,0.201578,-388.262258,-388.250943,-388.249999,-388.298265,42.431,-2145.880604629,-2159.222073478,-2172.262965516,-1992.478499471 +gdb_11291,CC1COC(O1)C#C,4.01643,1.53596,1.34824,1.5854,65.95,-0.2598,0.0338,0.2935,956.4088,0.129382,-383.703372,-383.695402,-383.694458,-383.736312,28.818,-1563.3746675821,-1572.59402981,-1581.484577322,-1457.03197237 +gdb_3302,N#CC1CC2CC12,5.79725,2.15287,1.90379,4.267,60.9,-0.2823,0.0287,0.311,687.5431,0.115116,-287.425634,-287.419648,-287.418704,-287.455431,22.59,-1417.68715807,-1426.374392666,-1434.079575677,-1325.388741787 +gdb_53363,CC#CC1COC(=N)C1,5.38225,0.73496,0.67139,3.4241,83.33,-0.254,0.0259,0.2799,1666.5629,0.1477,-401.950765,-401.941536,-401.940592,-401.986975,32.467,-1802.4970121761,-1812.7040735701,-1822.779985583,-1682.341588856 +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_83333,CC12OCC(C1O)C2O,2.12256,1.6909,1.54474,3.2422,71.07,-0.2297,0.0652,0.2949,1006.2387,0.158423,-460.134975,-460.126292,-460.125348,-460.167498,33.814,-1793.3429108841,-1804.7805174271,-1815.449425445,-1663.9844405701 +gdb_56065,CC(=O)CN=COC=O,4.99073,0.67545,0.65243,5.3766,71.05,-0.2624,-0.0333,0.2291,1697.5785,0.120172,-475.05838,-475.04849,-475.047546,-475.095055,32.81,-1597.0173075991,-1605.031225038,-1613.921145041,-1490.0125903921 +gdb_129424,c1(nnon1)OC(=N)N,5.22505,1.0623,0.88491,2.8269,58.22,-0.2673,-0.0815,0.1858,1185.1137,0.077014,-502.064339,-502.05675,-502.055806,-502.097851,27.068,-1143.015801117,-1148.917523262,-1155.435459245,-1059.791792483 +gdb_17496,CC12CC1C1OC21C,2.9901,2.40301,1.64072,1.9621,71.02,-0.2209,0.0718,0.2927,847.4199,0.152115,-347.738775,-347.731115,-347.730171,-347.770039,30.118,-1721.923601558,-1733.1152245731,-1743.191764095,-1601.4142631621 +gdb_130401,[NH3+]CC1=C([N-]N=N1)C#C,2.35784,1.46688,0.9233,5.799,76.68,-0.233,-0.0073,0.2257,1202.2774,0.114041,-412.950864,-412.942611,-412.941666,-412.984081,30.323,-1493.422474298,-1501.575071226,-1509.871367715,-1390.7770621141 +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_59431,CC(O)C1NC11COC1,3.305,1.01937,0.89264,3.174,75.64,-0.2419,0.0602,0.3021,1361.6784,0.169526,-440.228685,-440.219212,-440.218268,-440.263535,34.683,-1839.875840779,-1851.7062679561,-1862.968171979,-1705.240019775 +gdb_117960,COC(=N)C(C)CCO,3.70465,0.7109,0.64412,2.4556,80.26,-0.2585,0.0338,0.2923,1789.6206,0.192177,-441.488666,-441.477487,-441.476542,-441.525879,39.05,-2002.6736381941,-2015.2106405051,-2027.657909029,-1856.149659185 +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_127913,CN=c1[nH]c(no1)C=O,6.99188,0.87579,0.78216,3.3858,70.35,-0.2334,-0.0952,0.1382,1378.3882,0.099115,-469.987709,-469.978936,-469.977992,-470.022402,29.622,-1392.138129135,-1399.07524113,-1406.779169123,-1296.900460696 +gdb_31461,CNc1[nH]cc(n1)C#N,6.24158,0.89356,0.79104,8.3073,77.03,-0.2117,-0.0085,0.2032,1377.5097,0.114642,-413.040151,-413.031773,-413.030829,-413.073563,30.078,-1549.450870381,-1557.525028684,-1565.821952682,-1446.927822452 +gdb_27641,Cc1cc(c([nH]1)O)C#N,3.22148,1.21201,0.88554,5.4437,76.95,-0.2061,0.0104,0.2166,1244.2146,0.113442,-416.87399,-416.8655,-416.864556,-416.907088,31.15,-1606.058457271,-1614.0629620751,-1622.359886073,-1503.698561682 +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_120355,CCCC1N=CNC1=N,3.14497,0.98953,0.80056,3.2911,82.61,-0.2309,-0.0036,0.2273,1470.5732,0.171961,-399.36241,-399.353172,-399.352227,-399.397083,33.811,-1899.590224728,-1911.56811652,-1922.829393034,-1764.7391681371 +gdb_21053,Cc1nc(nn1C)O,3.80689,1.83705,1.25867,3.5389,63.55,-0.2237,0.0153,0.239,932.0794,0.119746,-396.021362,-396.01343,-396.012486,-396.053951,27.934,-1453.436973309,-1461.790373117,-1470.087924624,-1352.891206239 +gdb_32796,CCNc1c(ocn1)C,3.26392,1.01713,0.79532,1.8468,80.7,-0.188,0.0151,0.2031,1457.8371,0.159395,-419.243142,-419.23371,-419.232765,-419.278437,33.416,-1837.019419811,-1847.987022113,-1858.655302622,-1709.296237951 +gdb_90654,CC1CC2C1C2(C)C=O,3.76519,1.00557,0.95968,3.3139,84.86,-0.2458,-0.0141,0.2317,1330.9049,0.181233,-387.082307,-387.073084,-387.072139,-387.116049,34.906,-2033.3023524841,-2046.1794646731,-2058.033737192,-1891.849901213 +gdb_79235,CC12C3CC1(O)C(O)C23,2.13729,1.71791,1.61139,2.0375,74.96,-0.2418,0.0617,0.3035,995.075,0.158824,-422.979312,-422.971026,-422.970082,-423.0115,33.067,-1832.3388301801,-1844.0261853051,-1854.695093323,-1703.0261680231 +gdb_62134,CC(CC#N)OCC=O,2.20498,0.91485,0.67351,5.1141,73.59,-0.263,-0.034,0.2289,1610.8824,0.143693,-439.099718,-439.089323,-439.088379,-439.137014,34.944,-1759.29050749,-1768.765265881,-1778.841177894,-1639.5605352721 +gdb_129900,C#Cc1ncc(nn1)N,6.06598,1.06935,0.90955,3.8737,81.81,-0.2339,-0.0666,0.1673,1189.9254,0.089443,-411.766716,-411.759114,-411.75817,-411.798722,28.804,-1378.21056688,-1384.994566679,-1392.105498667,-1288.176203069 +gdb_93430,OC1COC(=O)C=CC1,2.56496,1.52555,1.16392,4.2626,71.42,-0.2712,-0.0488,0.2225,1072.7067,0.136898,-458.99522,-458.987188,-458.986244,-459.028066,30.395,-1705.9880105031,-1716.057019917,-1725.539935925,-1590.203187368 +gdb_34131,N#CC12CN3C(CC13)C2,3.52853,1.45883,1.37431,3.2853,76.44,-0.2519,0.0169,0.2688,975.3371,0.139342,-380.834706,-380.828149,-380.827205,-380.865548,26.899,-1717.740626564,-1728.735839262,-1738.21875527,-1600.850132571 +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_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_126325,CCc1cnn[nH]c1=O,2.92712,1.42496,1.03055,1.448,74.61,-0.2577,-0.0764,0.1813,1134.5168,0.125639,-434.083825,-434.075869,-434.074924,-434.11671,29.251,-1588.785017028,-1598.012536873,-1606.9018293671,-1479.2978742171 +gdb_75453,CC1=CCNC1(C)C#N,1.96721,1.62664,1.35098,3.215,81.92,-0.2357,0.0018,0.2376,1097.8889,0.159103,-382.095725,-382.086523,-382.085578,-382.12931,34.362,-1881.1897783211,-1892.3023352021,-1902.970615711,-1752.649579743 +gdb_55218,CC(=O)C1CCC(=O)C1,3.69164,0.96744,0.85881,4.0311,76.33,-0.2397,-0.024,0.2157,1370.2416,0.157874,-423.086987,-423.077857,-423.076912,-423.122012,33.101,-1899.9058617551,-1911.063599284,-1921.731879793,-1772.373442631 +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_90751,CN1CC2C1COC2=O,3.21791,1.41225,1.12225,4.7783,72.42,-0.2316,0.0106,0.2423,1102.9031,0.149039,-439.103427,-439.095658,-439.094714,-439.135897,29.345,-1761.6179383711,-1772.7405353961,-1782.816447409,-1638.859607719 +gdb_118290,CCCC(C)OCC=O,2.34127,0.72902,0.57866,2.9061,84.1,-0.2549,-0.0265,0.2284,1957.1826,0.20127,-425.436552,-425.424996,-425.424052,-425.475186,39.603,-2118.5758055121,-2131.7654171831,-2144.8063092211,-1966.5661428251 +gdb_13987,COCC12CN1CC2,5.35358,1.17382,1.08966,1.0419,72.38,-0.2323,0.0722,0.3045,1153.9726,0.165303,-365.001626,-364.993407,-364.992463,-365.034877,29.875,-1737.918178459,-1749.646949178,-1760.316484705,-1611.662112641 +gdb_83214,CN1C2COC(C#C)C12,2.72813,1.5292,1.27913,0.8112,77.42,-0.2243,0.0317,0.256,1046.722,0.147068,-401.876082,-401.867752,-401.866808,-401.908779,31.812,-1755.632757529,-1766.403949514,-1776.479861527,-1633.272895092 +gdb_33140,COCc1c[nH]cc1O,3.2059,1.02788,0.786,1.855,75.65,-0.1876,0.0551,0.2427,1427.5259,0.14698,-439.098211,-439.08868,-439.087736,-439.133908,33.949,-1758.344851427,-1768.361777594,-1778.437689607,-1637.6114923181 +gdb_7525,OC1CC1(O)CC#N,5.13511,1.20413,1.1437,1.4792,61.41,-0.2549,0.0206,0.2755,1032.0193,0.117062,-399.788977,-399.780705,-399.779761,-399.821747,30.265,-1468.488404183,-1476.62907844,-1484.926629947,-1368.416406408 +gdb_60002,CC(O)CC(O)C1CO1,3.96769,0.81184,0.73946,3.2341,75.58,-0.2496,0.0722,0.3218,1584.0611,0.180954,-461.341931,-461.33218,-461.331236,-461.376822,36.478,-1922.8670435741,-1935.411575993,-1947.266476021,-1781.6235528 +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_126628,CCCn1c(=O)[nH]cn1,3.34018,1.04885,0.84638,2.4507,74.26,-0.2175,0.0164,0.234,1375.2393,0.149023,-435.317769,-435.308949,-435.308005,-435.352363,31.688,-1735.24436261,-1745.706820167,-1755.78273218,-1613.458670908 +gdb_74037,CC1=C2COC3C(C1)C23,2.67488,1.96537,1.40939,1.3034,81.46,-0.2139,-0.0147,0.1992,970.3158,0.160833,-385.840669,-385.83342,-385.832475,-385.872027,29.452,-1882.014952656,-1894.353662123,-1905.021942632,-1752.437481701 +gdb_27368,CC1=NC(=N)N=C(O)O1,2.05126,1.97822,1.01336,3.9983,68.54,-0.2506,-0.033,0.2177,1097.4116,0.101816,-470.058723,-470.051024,-470.05008,-470.091297,28.294,-1436.700053261,-1444.311109922,-1452.015037915,-1340.132693251 +gdb_24804,C#Cc1cc(=O)cc[nH]1,3.59472,1.21586,0.90855,6.3247,82.61,-0.2204,-0.0475,0.1729,1188.8307,0.102115,-399.574324,-399.566789,-399.565845,-399.606333,28.936,-1566.962136535,-1574.6779871991,-1582.381915192,-1470.91247145 +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_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_88503,CN1CC1C1(CO1)C#N,2.3921,1.50842,1.16363,3.799,73.18,-0.2422,-0.0044,0.2379,1097.3467,0.134547,-417.954064,-417.945303,-417.944358,-417.987775,31.911,-1655.9629930231,-1665.5745483761,-1675.056836875,-1540.616798679 +gdb_120570,CC1(OC1CCO)C#C,4.21753,0.73911,0.69123,0.8956,79.67,-0.2592,0.0273,0.2865,1647.1008,0.155182,-422.968131,-422.957712,-422.956768,-423.004031,37.211,-1825.3226520511,-1835.6715304791,-1846.340438497,-1698.339303302 +gdb_37630,C1C2C3C4C3N1CCN24,2.81618,2.28335,2.0645,0.1652,75.7,-0.1885,0.0894,0.2779,806.947,0.164789,-382.018129,-382.012407,-382.011463,-382.04773,25.709,-1832.497589957,-1845.7938781581,-1856.462786176,-1701.4573955231 +gdb_86099,CC1OC(N)=NC1C#N,2.65801,1.41269,1.06269,5.3244,70.23,-0.2467,0.023,0.2697,1128.0336,0.125274,-434.108429,-434.099906,-434.098962,-434.141837,31.401,-1604.224248464,-1613.095970706,-1621.985890709,-1495.0652928601 +gdb_35148,C#CC1(CC1C#N)C#C,2.49622,1.32363,1.02715,3.7199,80.38,-0.2609,-0.0122,0.2487,1153.6845,0.09796,-362.338476,-362.329631,-362.328686,-362.371943,32.646,-1555.6412466661,-1562.5356880491,-1570.238988533,-1460.7625133751 +gdb_8941,COC(C)C(C)C=O,3.46305,1.25528,0.98644,3.0266,72.64,-0.2486,-0.0221,0.2266,1211.918,0.17299,-386.145238,-386.134975,-386.13403,-386.181148,35.225,-1839.9643195481,-1851.299014615,-1862.560918638,-1708.7434025221 +gdb_113917,[NH3+]CC1OC1CC([O-])=O,2.52316,1.28602,0.99606,5.303,68.18,-0.2481,0.0246,0.2727,1199.6754,0.148548,-476.232551,-476.223902,-476.222957,-476.266217,32.024,-1705.9685577241,-1716.5383193201,-1726.613603824,-1583.7047041641 +gdb_108579,CCC12CCOC1C2O,2.524,1.36577,1.15624,1.8847,77.48,-0.233,0.0789,0.3119,1181.3103,0.182803,-424.213303,-424.20444,-424.203496,-424.246676,34.123,-1978.8276686851,-1991.930056605,-2003.784956633,-1836.887642921 +gdb_40758,C1NC1C1OCC11CC1,2.75191,1.30366,0.99586,1.6669,79.4,-0.2408,0.0655,0.3063,1238.1001,0.1714,-403.079862,-403.071369,-403.070425,-403.11369,32.027,-1883.163921635,-1895.609935141,-1906.871839164,-1748.142810105 +gdb_86226,CC1CC(O)C(C1)C#C,2.4025,1.20421,0.86823,1.9258,84.88,-0.2506,0.0584,0.309,1377.8869,0.181493,-387.07325,-387.063533,-387.062588,-387.108338,36.729,-2027.619003471,-2040.1861262141,-2052.040398733,-1887.011179314 +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_169,c1cn[nH]n1,10.3093,9.81117,5.02703,0.0597,35.3,-0.2742,-0.0055,0.2687,265.6333,0.059852,-242.18601,-242.182459,-242.181515,-242.212163,11.936,-778.151320576,-783.032713087,-787.181175086,-727.946208013 +gdb_58120,CC(O)C(C)(C)CC#N,2.86991,1.01511,0.91655,4.3513,82.08,-0.2795,0.0354,0.3149,1376.0376,0.191313,-404.375911,-404.365032,-404.364088,-404.411258,40.405,-2068.594713662,-2081.320596182,-2093.768492215,-1921.155826531 +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_4308,Cc1ccoc(=O)n1,3.88212,1.98287,1.32322,5.7504,63.34,-0.26,-0.0704,0.1896,866.3268,0.095537,-398.662078,-398.655174,-398.654229,-398.693635,24.865,-1389.200759506,-1396.422760587,-1403.533692575,-1301.738555086 +gdb_36414,C#CCC1CC2CC2O1,4.48615,0.96898,0.87276,1.9701,80.97,-0.2392,0.0557,0.2949,1349.2101,0.158829,-385.843436,-385.835043,-385.834099,-385.876884,32.349,-1883.7512700591,-1895.3721092301,-1906.041017248,-1755.4852929141 +gdb_114313,CC1N2CC(CO)C12C,2.2229,1.26452,1.083,2.7741,82.4,-0.2203,0.0701,0.2904,1272.2791,0.193043,-404.300489,-404.290548,-404.289604,-404.335162,37.02,-2021.2667298641,-2034.5812158261,-2047.029111859,-1873.4049016671 +gdb_76643,CC1C(O)C1C1CCC1,2.81412,1.06135,0.90761,1.1832,86.3,-0.2412,0.0675,0.3087,1405.7225,0.205521,-388.263036,-388.253314,-388.25237,-388.298058,36.564,-2146.3688066311,-2160.709897317,-2173.750789355,-1992.348605108 +gdb_54134,CC1(CC(=O)C1)C(=O)N,3.21909,1.15347,0.99075,5.1129,72.96,-0.2423,-0.0159,0.2265,1210.8219,0.145617,-439.133169,-439.12382,-439.122876,-439.167786,34.702,-1780.2813110491,-1790.4124438541,-1800.4883558671,-1658.87024222 +gdb_73948,C1CC(=O)C(=C1C=O)N,3.08513,1.2496,0.89932,2.1105,79.35,-0.2316,-0.0799,0.1516,1216.4936,0.123973,-437.948102,-437.939393,-437.938449,-437.981827,31.416,-1664.4927228601,-1673.2483559371,-1682.13827594,-1555.892877775 +gdb_76741,CC1C(O)C2(C)OC12C,2.03216,1.80342,1.15081,2.1887,78.59,-0.2411,0.0794,0.3205,1156.0985,0.179742,-424.21098,-424.201064,-424.200119,-424.245055,37.281,-1977.3699652781,-1989.811586221,-2001.66585874,-1835.870450832 +gdb_1399,NC(CC#N)C#C,7.02872,1.46239,1.26086,3.1706,60.16,-0.2606,0.012,0.2727,885.3082,0.100895,-303.469082,-303.461435,-303.460491,-303.500832,27.071,-1296.346997758,-1303.102759652,-1310.214946658,-1211.651480519 +gdb_13464,OCCC1C(O)C1O,3.64845,1.12041,1.0483,2.0643,63.71,-0.2394,0.0538,0.2932,1173.192,0.152293,-422.040679,-422.031543,-422.030599,-422.074944,32.946,-1638.0193731681,-1648.2835378811,-1658.360077403,-1518.881141937 +gdb_96681,CN=C(C)OCC(C)O,3.33993,0.73895,0.64424,2.0505,82.63,-0.2456,0.0327,0.2783,1811.1338,0.190231,-441.493098,-441.481459,-441.480514,-441.531329,40.115,-2005.454758082,-2017.703106253,-2030.150374777,-1859.569583235 +gdb_91445,CC12NC(CC1O)C2=O,2.50944,1.7219,1.31704,1.4627,71.9,-0.2419,-0.0094,0.2324,1006.5215,0.148354,-439.079173,-439.071082,-439.070138,-439.111512,31.484,-1746.3983350851,-1757.318874212,-1767.394786225,-1623.557800754 +gdb_35961,C#CC1CCCOCC1,3.18891,1.10527,0.8934,1.2086,84.9,-0.2453,0.0552,0.3005,1333.4035,0.183472,-387.062158,-387.053323,-387.052379,-387.095494,34.276,-2020.6586736431,-2033.7792593241,-2045.634159352,-1878.951453718 +gdb_87217,CN1CC1(C)CC1CO1,3.15934,0.95012,0.94355,1.0337,83.29,-0.2228,0.088,0.3108,1407.1279,0.192085,-404.297347,-404.287404,-404.28646,-404.332662,36.642,-2019.295096586,-2032.60832753,-2045.056223563,-1871.8361291671 +gdb_79884,CC1N2C3COC3C12C,2.43206,1.76411,1.40553,0.3214,78.49,-0.2223,0.0522,0.2745,1030.7533,0.170876,-403.065188,-403.056973,-403.056029,-403.097319,32.488,-1873.955854569,-1886.5763155771,-1897.8382196,-1737.8698602661 +gdb_36323,C#CC1CC(CC#N)C1,4.93771,0.7305,0.69129,3.5792,83.23,-0.2662,0.0284,0.2946,1598.3107,0.146896,-364.787808,-364.778783,-364.777839,-364.822351,33.22,-1836.915880826,-1847.2515815651,-1857.327493578,-1715.9704236751 +gdb_45449,N=C1NC2CNC2C1=O,2.87979,1.65566,1.20571,5.1319,71.51,-0.2297,-0.0572,0.1725,1011.3885,0.126953,-434.066625,-434.05917,-434.058226,-434.098778,28.521,-1577.991862228,-1587.533764082,-1596.423684085,-1468.045382829 +gdb_103274,CC1(CO)C2CC(O)C12,3.31671,1.08297,1.00417,1.8166,78.73,-0.252,0.0659,0.3179,1271.0535,0.18156,-424.18616,-424.176673,-424.175729,-424.220035,36.264,-1961.795191898,-1974.506014202,-1986.36091423,-1820.170175652 +gdb_102970,COC(CCC=O)C=O,2.56636,0.76346,0.6179,3.3646,74.98,-0.25,-0.043,0.2069,1754.0067,0.154458,-460.166205,-460.155465,-460.154521,-460.204104,35.601,-1812.9400169541,-1823.086837484,-1833.755745502,-1686.955035024 +gdb_103272,OCC1(O)C2OC(=O)C12,3.15773,1.23014,1.09577,3.1292,61.53,-0.2632,-0.0053,0.2579,1100.1992,0.111172,-494.879461,-494.87141,-494.870466,-494.9122,30.367,-1497.0149633231,-1505.2943170691,-1513.591241067,-1394.2779348251 +gdb_73603,CC12OCOC1C2C#C,2.39706,1.63948,1.32441,1.1819,74.88,-0.2295,0.042,0.2716,1032.7832,0.134106,-421.769458,-421.760916,-421.759972,-421.802505,31.962,-1700.996176408,-1710.7457837411,-1720.228699749,-1585.5935062541 +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_85000,CC1=C(N)C(O)CC1=O,2.29862,1.54713,0.97179,4.4268,78.33,-0.2182,-0.0178,0.2004,1193.1346,0.147386,-439.139322,-439.130012,-439.129068,-439.173618,34.461,-1784.142373926,-1794.2979795821,-1804.373891595,-1662.529874708 +gdb_42699,O=C1C2C3CC4C3C1N24,4.2659,1.66339,1.53574,3.5118,71.54,-0.2415,-0.0217,0.2199,868.5972,0.127166,-400.690598,-400.684818,-400.683874,-400.720598,24.473,-1639.5824980871,-1650.1767325341,-1659.066652537,-1528.9012056491 +gdb_94759,CC1OCC2(OC12)C#N,4.20506,1.17154,1.03326,3.4032,70.5,-0.2793,-0.0063,0.273,1146.0191,0.123877,-437.881381,-437.873398,-437.872454,-437.913926,29.669,-1622.624694871,-1631.8358994821,-1640.725819485,-1513.284389166 +gdb_18183,C#CC1C=CC2NC12,4.26562,1.81253,1.47871,1.97,71.3,-0.2336,0.0065,0.2401,851.8842,0.119667,-325.463605,-325.456873,-325.455929,-325.494362,26.492,-1537.666251361,-1546.774544496,-1555.072096003,-1436.8431253131 +gdb_98029,CNC(=O)C#CC1CN1,5.87553,0.59793,0.5666,3.1881,85.32,-0.2474,-0.0243,0.2231,1945.8395,0.135453,-417.977543,-417.967643,-417.966699,-418.014558,33.353,-1670.6962768341,-1679.593099436,-1689.076015444,-1557.423372226 +gdb_63129,CC1(O)C2CCC12C=O,2.24014,1.57062,1.16031,4.4219,77.87,-0.2354,-0.0158,0.2196,1123.0454,0.15739,-423.009132,-423.000133,-422.999189,-423.042326,34.296,-1851.0511485601,-1862.291089768,-1872.959997786,-1722.3697604571 +gdb_16943,CC1=CC2CC1C=C2,3.8182,2.02335,1.8558,0.3016,75.94,-0.2112,0.0045,0.2157,817.5113,0.156088,-310.666194,-310.659693,-310.658748,-310.696383,26.941,-1813.054223592,-1824.9737570471,-1835.04966906,-1692.1263366931 +gdb_18494,N=COC1CC2CC12,5.89417,1.1833,1.11164,3.5064,71.11,-0.2549,0.0259,0.2808,1092.1285,0.14255,-363.827434,-363.819888,-363.818944,-363.860549,27.573,-1628.953750645,-1639.327729433,-1648.81127295,-1515.983305375 +gdb_122361,OCCOC1C(O)C1O,2.66204,1.22416,1.02213,2.413,68.12,-0.2331,0.0477,0.2808,1218.4157,0.158076,-497.251396,-497.242177,-497.241233,-497.285742,34.475,-1729.7222834101,-1740.8229176201,-1751.491825638,-1601.2517383311 +gdb_41788,C1CC2OC1C=CC=C2,2.53363,1.98829,1.47649,1.467,81.94,-0.2166,-0.0295,0.1871,956.3864,0.163193,-385.90817,-385.901239,-385.900295,-385.939388,28.482,-1924.372437665,-1936.910694994,-1947.579603012,-1794.70711545 +gdb_110134,COC1C(CO)C1C=O,1.84257,1.32499,0.91562,3.1785,74.02,-0.2467,-0.0288,0.2179,1328.0498,0.156538,-460.133914,-460.123827,-460.122883,-460.169673,35.253,-1792.6771238351,-1803.2337077421,-1813.9026157601,-1665.3492726451 +gdb_100370,CCC(C)(CC=O)C#C,2.19315,1.17537,1.01551,2.2459,85.03,-0.2517,-0.0322,0.2196,1307.9333,0.178133,-387.071532,-387.060661,-387.059717,-387.10767,39.359,-2026.5409430091,-2038.3839203661,-2050.238820394,-1886.5920033021 +gdb_98104,OCC(=O)C(=N)N1CC1,3.72046,1.02443,0.82914,4.1756,72.54,-0.2566,-0.07,0.1866,1350.1179,0.134479,-455.124412,-455.115228,-455.114284,-455.159223,32.617,-1626.1820433921,-1635.527534929,-1645.010450937,-1511.270085276 +gdb_58018,CC(C)C(C#C)C(C)=O,1.85048,1.44325,0.9419,2.1711,85.18,-0.2428,-0.0209,0.2219,1341.9115,0.177841,-387.086318,-387.075266,-387.074322,-387.122579,39.806,-2035.8192910831,-2047.5486893111,-2059.403589339,-1895.947534983 +gdb_31205,COc1c(cc[nH]1)C#C,2.25079,1.73606,0.98621,2.0275,80.92,-0.1849,0.0306,0.2155,1146.6543,0.123716,-400.7437,-400.734884,-400.73394,-400.777754,32.53,-1672.9044810051,-1681.5935981281,-1690.483518131,-1564.7671100531 +gdb_75943,CC1C(=N)OCC=C1C,2.24661,1.54233,1.15269,3.1447,82.71,-0.2442,0.0111,0.2553,1163.0636,0.170991,-403.177014,-403.167775,-403.166831,-403.211318,34.11,-1944.127676003,-1956.105567795,-1967.367471818,-1809.405258757 +gdb_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_43415,O=C1C=CNCC2CC12,2.44547,1.74709,1.19597,5.5626,80.19,-0.2143,-0.0229,0.1914,1049.3607,0.150845,-401.965911,-401.958333,-401.957389,-401.997823,29.956,-1812.00126349,-1823.244342243,-1833.320254256,-1689.148806488 +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_37,COC=O,48.62351,4.67298,4.38187,3.92,29.47,-0.2814,0.0074,0.2888,293.917,0.061327,-229.013797,-229.009003,-229.008059,-229.041086,13.885,-746.737592527,-750.838991351,-754.988080859,-700.09924112 +gdb_45030,O=C1CC2CC2C(=O)C1,2.40383,1.67052,1.16352,3.0216,72.8,-0.2428,-0.0281,0.2147,1054.799,0.136412,-421.86737,-421.859662,-421.858718,-421.900186,29.501,-1762.4368376161,-1772.7097874551,-1782.192703463,-1646.889212883 +gdb_11587,CC(=N)OCC1CO1,5.90578,0.94907,0.86453,2.5653,66.79,-0.2678,0.0311,0.2989,1323.8393,0.140505,-400.979435,-400.97079,-400.969846,-401.013673,30.04,-1587.6598933911,-1597.343612279,-1606.827155796,-1475.138117056 +gdb_103074,CCC1(C)C(C)C1(C)O,1.98946,1.30495,1.10935,1.3946,89.41,-0.2369,0.0712,0.3081,1326.778,0.225212,-389.489452,-389.477846,-389.476902,-389.525211,43.326,-2288.1042644611,-2303.0402336791,-2317.267117727,-2121.1755752991 +gdb_55817,CC(=O)CC1C2COC12,3.84007,0.92365,0.85722,2.3396,75.64,-0.238,-0.0087,0.2293,1403.669,0.157351,-422.998842,-422.989863,-422.988918,-423.034011,32.493,-1844.5940809501,-1855.846572338,-1866.514852847,-1717.1520231221 +gdb_130443,[NH3+]CC1=NOC(O)=C1[O-],3.12202,1.32388,0.96051,2.5083,64.94,-0.1991,0.0053,0.2045,1158.258,0.113223,-491.062321,-491.054019,-491.053075,-491.095156,30.889,-1450.886149224,-1459.007370702,-1467.3042947,-1347.849171424 +gdb_17504,OC12CC1C1CC21O,3.0082,2.4925,1.68087,1.1345,63.68,-0.2008,0.0618,0.2627,790.7178,0.129399,-383.654305,-383.647163,-383.646219,-383.684953,28.968,-1532.5846834791,-1542.323623159,-1551.214170671,-1424.803737639 +gdb_93066,CC1CC=CCC(=O)N1,2.13482,1.62302,0.99183,3.7563,81.52,-0.2301,0.006,0.2362,1216.7768,0.172542,-403.193231,-403.18458,-403.183636,-403.226737,33.195,-1954.3039894561,-1966.6508565401,-1977.912760563,-1819.0808200281 +gdb_47990,O=CC#CC1C2COC12,4.8712,0.7693,0.73229,4.743,79.98,-0.2511,-0.0581,0.193,1506.4686,0.111214,-420.550609,-420.54239,-420.541446,-420.584806,28.847,-1564.0090791811,-1572.1842664331,-1580.481190431,-1462.699006149 +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_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_118840,CCCC1(C)CC1CC,2.46056,0.82681,0.69826,0.0842,97.48,-0.2536,0.0865,0.3402,1821.6858,0.250297,-353.562456,-353.550939,-353.549995,-353.599562,42.465,-2470.248164346,-2487.0177148621,-2502.43059092,-2291.049791707 +gdb_11861,C1CC12CC(C2)CO,5.78365,1.06329,1.00871,1.3341,76.08,-0.2594,0.0772,0.3365,1217.6943,0.176781,-348.973464,-348.965066,-348.964121,-349.006696,31.687,-1868.850441345,-1881.356068206,-1892.6179722289,-1736.205078889 +gdb_82935,CC1C2CC3CC3C12C,2.03613,1.74311,1.43096,0.1805,88.4,-0.2318,0.0813,0.313,1104.9323,0.20725,-351.137123,-351.128581,-351.127637,-351.169474,34.844,-2204.033118677,-2219.1152974921,-2232.15618953,-2048.592864287 +gdb_127758,Cn1c2cn[nH]c2nn1,3.67612,1.65026,1.14725,2.5707,70.06,-0.2433,-0.0318,0.2115,984.7414,0.104614,-429.029391,-429.022503,-429.021559,-429.060803,25.668,-1394.094702197,-1402.214668657,-1409.91859665,-1296.694010235 +gdb_64655,OC1(CC#C)C2CC1O2,3.62434,1.21248,1.09352,1.2504,74.15,-0.2403,0.0395,0.2799,1130.2581,0.133781,-421.717233,-421.709063,-421.708118,-421.749902,32.124,-1668.2245188831,-1678.2075595641,-1687.689848063,-1552.5846503271 +gdb_63090,CC1(C)C2CNC(=O)N12,2.62361,1.53816,1.30203,4.6967,75.65,-0.2445,0.038,0.2825,1064.3973,0.159725,-419.237144,-419.228465,-419.22752,-419.270086,32.954,-1833.2556208291,-1844.6957374081,-1855.3640179171,-1704.055910292 +gdb_31420,COC1=CC(=N)NC=N1,3.99655,1.1729,0.91199,4.1414,79.19,-0.2007,-0.031,0.1697,1232.3343,0.126409,-434.106257,-434.098274,-434.097329,-434.13905,29.638,-1602.8612989161,-1612.071876018,-1620.961168512,-1493.3164252771 +gdb_45785,C1CC12C=CCC(=O)N2,2.93334,1.4214,1.04316,3.7116,80.93,-0.2255,0.0126,0.2381,1150.3641,0.149042,-401.984062,-401.976178,-401.975234,-402.016851,30.845,-1823.3911793491,-1834.442240348,-1844.518152361,-1701.0890477401 +gdb_29196,CC1=COC(=N)C=C1N,3.08463,1.37731,0.9585,5.0143,83.25,-0.19,-0.0223,0.1677,1192.798,0.137146,-418.051491,-418.043206,-418.042262,-418.083953,32.337,-1717.099312366,-1727.009562003,-1736.492478011,-1600.969359281 +gdb_37406,C1C2C1C1CC3CC1C23,3.40183,1.75494,1.65987,0.1973,83.95,-0.2505,0.088,0.3385,925.0487,0.187954,-349.925833,-349.919798,-349.918854,-349.955728,27.666,-2071.7893619811,-2086.6676003711,-2098.522500399,-1928.1789072591 +gdb_32741,CCNc1c(nco1)C,3.18453,1.04119,0.8122,2.758,80.6,-0.1932,0.0225,0.2157,1438.4043,0.159382,-419.242218,-419.232818,-419.231874,-419.27745,33.436,-1836.439601495,-1847.4272840851,-1858.096192103,-1708.676886568 +gdb_84601,CC1C=CC2NC12C#N,2.54709,1.59548,1.22593,3.1866,78.34,-0.2557,-0.0126,0.2432,1051.2205,0.137247,-380.869654,-380.861789,-380.860845,-380.901871,30.323,-1739.6708110961,-1749.8452420221,-1759.32815803,-1623.6431419781 +gdb_35119,C#CC1C=CCCC=C1,2.83904,1.26677,1.01005,0.8044,89.16,-0.2435,0.0099,0.2534,1229.8651,0.159897,-348.721719,-348.713184,-348.712239,-348.755472,32.797,-1944.0486098691,-1955.5809702711,-1966.24925078,-1816.2300466411 +gdb_12162,NC1C(OC1=O)C#C,3.64064,1.56249,1.20275,3.0018,61.15,-0.2502,-0.0043,0.2459,955.6312,0.094525,-398.574611,-398.566876,-398.565932,-398.606891,27.719,-1334.314429803,-1341.014970905,-1348.126530402,-1247.30591439 +gdb_66029,CC1(NCC1C#N)C#C,2.80627,1.24204,1.12198,4.4536,79.39,-0.249,0.0052,0.2542,1146.6461,0.134805,-380.828505,-380.819438,-380.818494,-380.862237,33.581,-1713.849443255,-1723.269608363,-1732.752524371,-1598.772450272 +gdb_8424,CC1(C)CC2CC2C1,3.48688,1.65216,1.63951,0.1822,80.51,-0.261,0.0837,0.3446,957.2297,0.201462,-313.078918,-313.070899,-313.069955,-313.110531,32.468,-2071.35700828,-2085.8781940491,-2098.326717591,-1924.580770653 +gdb_101974,CNC(C=O)(C=O)C#N,1.5894,1.57422,1.31647,3.0516,67.72,-0.2651,-0.0867,0.1785,1108.4304,0.108889,-453.946223,-453.936422,-453.935478,-453.981481,33.115,-1514.709462105,-1521.890675101,-1530.187599099,-1413.448962284 +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_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_96653,CN=C(C1OCCO1)N,3.07961,1.21025,1.01847,2.9089,73.34,-0.2311,0.0285,0.2596,1233.7663,0.159467,-456.339822,-456.330544,-456.3296,-456.374973,33.324,-1761.011137168,-1772.074748347,-1782.743656365,-1632.94157034 +gdb_59867,CC(C)NC(=O)N(C)C,3.00795,0.92013,0.78793,3.4871,85.19,-0.2255,0.0657,0.2912,1584.9212,0.203682,-421.651807,-421.640234,-421.63929,-421.688993,40.631,-2092.7751454681,-2105.9534619771,-2118.994354015,-1939.496659583 +gdb_50563,O=CC1CCC2CC1C2,2.98697,1.31089,1.14718,2.9025,81.6,-0.2421,-0.0197,0.2224,1149.2681,0.184991,-387.0988,-387.090883,-387.089939,-387.131745,31.079,-2043.651858421,-2057.3484973641,-2069.203397392,-1901.6992824771 +gdb_56213,[O-]C(=O)CCC1C[NH2+]C1,2.83258,1.21923,1.02844,6.331,74.67,-0.2415,0.03,0.2715,1215.3695,0.173218,-440.300178,-440.29181,-440.290866,-440.333492,31.829,-1884.7383417161,-1897.262166338,-1908.524070361,-1749.138666888 +gdb_120277,COCC1C2OC2C1C,3.10646,1.07036,0.92725,1.0615,78.73,-0.2474,0.0836,0.331,1347.6422,0.180944,-424.174972,-424.165543,-424.164599,-424.209549,34.553,-1954.7746212061,-1967.521839032,-1979.37673906,-1813.590116278 +gdb_104331,CCC1(C)OCC=C1C,2.13287,1.46504,1.15696,1.5631,87.83,-0.2234,0.0268,0.2503,1235.2673,0.20384,-388.314041,-388.303836,-388.302892,-388.348872,38.136,-2178.374903176,-2192.412907015,-2205.453799053,-2024.234847434 +gdb_27605,c1c(cncc1O)C#N,3.54662,1.21274,0.90372,3.7629,75.46,-0.2591,-0.0671,0.192,1169.4689,0.091496,-415.679743,-415.672628,-415.671683,-415.711412,26.784,-1484.509336462,-1491.599560653,-1498.709865132,-1394.6236922841 +gdb_42207,O=C(C#C)C1=NCCN1,3.54574,1.18658,0.90197,1.8828,76.52,-0.2297,-0.0837,0.146,1229.3439,0.112776,-416.793712,-416.785445,-416.784501,-416.827086,29.867,-1555.6832897691,-1563.82772908,-1572.124653078,-1453.4965866641 +gdb_9364,COCCC(=O)CO,7.94919,0.73083,0.68062,2.8024,66.04,-0.247,-0.0116,0.2354,1618.7786,0.14993,-422.06967,-422.059544,-422.0586,-422.106804,33.244,-1656.211486587,-1665.85441739,-1675.930956912,-1538.8735786771 +gdb_55820,CC(=O)NC1C2COC12,3.81494,0.99137,0.90354,2.2499,73.89,-0.2339,0.0328,0.2667,1327.6664,0.14687,-439.068634,-439.059782,-439.058838,-439.103979,31.747,-1739.785017734,-1750.2280225121,-1760.303934525,-1618.830775457 +gdb_59137,CC(O)C1C2C3CN2C13,4.14217,1.0805,0.99616,1.1462,79.34,-0.2309,0.0687,0.2996,1256.7601,0.170604,-403.042718,-403.034448,-403.033504,-403.075685,32.174,-1859.855727339,-1872.441675352,-1883.703579375,-1724.2943305601 +gdb_81059,NC(=O)C12CC(N1)C2O,2.59439,1.43669,1.26269,3.2106,69.38,-0.2435,0.016,0.2596,1054.7071,0.136963,-455.106124,-455.097973,-455.097029,-455.139094,31.43,-1614.7061588001,-1624.6998671341,-1634.182783142,-1498.638956615 +gdb_85609,CC1NC(=O)CCC=C1,2.18747,1.59128,1.00643,3.7237,81.31,-0.2352,0.0093,0.2445,1213.8591,0.172566,-403.196091,-403.187422,-403.186478,-403.2296,33.282,-1956.098665196,-1968.4342371181,-1979.696141141,-1820.877378295 +gdb_94988,CC1OCC2C3C1CN23,2.76777,1.75423,1.52533,1.7584,76.84,-0.2302,0.0759,0.3062,968.6962,0.173421,-403.104996,-403.097597,-403.096653,-403.136432,30.092,-1898.9357328411,-1912.068241193,-1923.330145216,-1762.413619783 +gdb_72240,OC12CN3CCC1(O)C23,2.61944,1.94247,1.3699,2.5127,70.4,-0.2183,0.0548,0.2731,955.239,0.148564,-439.031734,-439.024228,-439.023284,-439.063007,30.878,-1716.629935634,-1727.917567526,-1737.993479539,-1593.120476709 +gdb_11125,CCC1CN(C1)C=O,6.5583,0.97078,0.90629,4.4213,74.51,-0.2381,0.0284,0.2664,1301.3676,0.165248,-365.079259,-365.070452,-365.069508,-365.114166,30.588,-1786.633584656,-1797.993380083,-1808.66291561,-1661.4166737421 +gdb_17741,C1OC11C2C3OC2C13,6.57005,1.68575,1.62768,1.8171,60.77,-0.2368,0.0799,0.3167,783.2097,0.106762,-382.407475,-382.401732,-382.400787,-382.437159,23.128,-1378.039256923,-1386.878976206,-1394.582904199,-1283.024354179 +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_101341,CCC1NC1C(O)CO,3.35684,0.77071,0.71344,3.5178,79.47,-0.2468,0.0588,0.3056,1684.5114,0.192986,-441.453267,-441.442729,-441.441784,-441.489835,38.185,-1980.460447103,-1993.399682683,-2005.846951207,-1833.5317247891 +gdb_132267,Cc1cc(=O)[nH]c(c1)F,1.93507,1.74828,0.92371,3.4835,72.68,-0.2183,-0.0319,0.1864,1177.6881,0.112694,-461.991894,-461.984109,-461.983165,-462.024351,29.379,-1595.4127670861,-1603.859665735,-1612.156589733,-1492.7899452261 +gdb_55987,NC(=O)CC1NCC1=O,3.48723,0.97923,0.80823,4.7418,70.6,-0.2395,-0.0386,0.2008,1361.2597,0.135794,-455.170675,-455.161784,-455.16084,-455.205395,32.184,-1655.212492259,-1664.7418439331,-1674.224759941,-1540.2434308241 +gdb_55062,NC(=O)N1CC1CC#N,2.48352,1.36229,1.02719,1.9812,69.13,-0.2566,0.0223,0.2789,1148.8427,0.123959,-434.09296,-434.083795,-434.082851,-434.128074,32.312,-1594.517311743,-1602.9861732071,-1611.87609321,-1486.428886493 +gdb_42630,O=C1C2C3CC1(C#C)N23,2.74859,1.77177,1.30962,2.8438,73.44,-0.2488,-0.0231,0.2257,950.2792,0.100264,-399.46875,-399.461587,-399.460643,-399.500289,27.779,-1500.7135013691,-1508.662785381,-1516.366713374,-1404.368907054 +gdb_125623,Cc1c(c([nH]n1)N)C#C,2.00888,1.88082,0.97873,2.9956,81.45,-0.2009,0.0206,0.2215,1159.0632,0.124309,-396.931322,-396.92222,-396.921276,-396.964862,33.648,-1629.763864764,-1638.272886804,-1647.162806807,-1520.94376402 +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_39845,C1NC11C2NC2C2OC12,2.92741,1.76378,1.38994,2.0182,71.46,-0.2375,0.0603,0.2978,948.5854,0.138028,-417.924756,-417.917986,-417.917042,-417.955758,27.708,-1637.571959251,-1648.432885023,-1657.915801031,-1520.525843026 +gdb_133278,CN=C1NN=C(F)C=N1,5.19695,1.02857,0.8632,0.8799,72.01,-0.218,-0.0871,0.1309,1241.0071,0.100812,-474.144224,-474.136292,-474.135348,-474.177538,28.355,-1381.521931873,-1388.986778937,-1396.69070693,-1285.454069027 +gdb_86253,CC1CC(O)C=C1C=O,2.93962,1.13909,0.8784,3.2536,80.53,-0.2498,-0.0595,0.1903,1314.8476,0.158351,-423.05286,-423.043718,-423.042774,-423.086907,33.745,-1878.4908621121,-1889.641069533,-1900.309977551,-1750.344739186 +gdb_11298,OC1CNC(C1)C#N,4.88639,1.3551,1.2236,4.0137,64.91,-0.2399,0.0248,0.2646,981.1242,0.132023,-379.928856,-379.921049,-379.920105,-379.962305,28.227,-1543.992797099,-1553.313815785,-1562.204363297,-1437.609313802 +gdb_107869,OCC12NC3C1C(=O)C23,2.94811,1.42369,1.13984,2.891,68.73,-0.2333,-0.0024,0.231,1063.1625,0.124246,-437.795783,-437.788133,-437.787189,-437.828335,29.064,-1568.911179489,-1578.331344597,-1587.2212646,-1459.575266347 +gdb_122620,OCCOC1CNC1=O,3.57909,0.87004,0.73455,3.2204,69.98,-0.2411,0.017,0.2581,1505.4081,0.146904,-476.220663,-476.211301,-476.210357,-476.256177,32.933,-1698.5087307321,-1708.631078411,-1718.706990424,-1577.404513804 +gdb_95394,CC1NCC=C(C)C1=O,2.23254,1.64193,1.1202,2.7652,81.95,-0.2123,-0.0462,0.1661,1157.8409,0.171587,-403.182104,-403.17304,-403.172095,-403.215752,34.105,-1947.321696813,-1959.4094026801,-1970.670679194,-1812.187633663 +gdb_23325,ON=C1CC2CCC1O2,3.40887,1.28707,1.19941,1.4206,73.98,-0.2449,0.009,0.2539,1087.428,0.149832,-439.059568,-439.052208,-439.051263,-439.091397,29.428,-1734.0960211401,-1745.4752693461,-1755.55055385,-1610.935457219 +gdb_104076,COC1(C)CN=C(N)O1,2.75791,1.29615,1.14979,2.4072,72.63,-0.223,0.0594,0.2823,1167.6453,0.15889,-456.372188,-456.362947,-456.362003,-456.405991,34.654,-1781.3210934621,-1792.407922474,-1803.076830492,-1652.405644502 +gdb_51579,O=COC1CC1C1CC1,2.39327,1.16162,0.85291,3.9048,77.08,-0.2605,0.0045,0.265,1362.7591,0.157963,-423.014788,-423.005758,-423.004814,-423.049815,32.677,-1854.6003394641,-1865.820827893,-1876.489735911,-1727.069175358 +gdb_64752,OC1(CC#C)CNC1=O,2.73174,1.31022,1.11472,2.8519,70.95,-0.2376,0.0215,0.2591,1121.5376,0.122039,-437.865663,-437.856505,-437.85556,-437.899727,33.403,-1612.7615084091,-1621.2353899451,-1630.124682439,-1504.3743888751 +gdb_104709,C1C(=O)OC1(CO)CO,2.93803,1.13699,0.97564,2.2354,64.16,-0.2766,0.0033,0.2798,1216.0078,0.134657,-496.117359,-496.108373,-496.107429,-496.151744,32.786,-1645.9554794911,-1655.42521781,-1664.908133818,-1530.8803690351 +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_21273,COc1nc(no1)N,7.27807,1.38368,1.17239,1.2691,56.76,-0.2318,0.0165,0.2483,964.4223,0.096397,-431.917927,-431.910627,-431.909682,-431.949566,26.03,-1252.197347045,-1259.169599544,-1266.280531532,-1164.170384525 +gdb_70903,CC12CC3(C)CCN1C23,2.65508,1.67744,1.28705,1.3534,85.5,-0.2298,0.0861,0.3159,1093.7926,0.195131,-367.196523,-367.18824,-367.187296,-367.228568,33.704,-2092.7029819331,-2107.0585053261,-2119.506401359,-1943.4480837561 +gdb_102567,CCC(CO)C1CC1C,1.75078,1.16652,0.86133,1.3447,89.47,-0.2559,0.0772,0.333,1526.7394,0.227318,-389.474326,-389.463111,-389.462167,-389.511633,40.907,-2278.6125633271,-2293.7938885641,-2308.020772612,-2112.6552580971 +gdb_46655,O=C1NCC2C(C#N)C12,2.40947,1.62149,1.42786,5.3624,69.2,-0.2573,0.001,0.2583,965.6205,0.115006,-416.852279,-416.84486,-416.843916,-416.884438,27.827,-1592.4346093721,-1601.1111763151,-1609.408100313,-1489.485482832 +gdb_56185,CC(=N)OCC1CCC1,4.48761,0.71582,0.65271,2.4624,84.65,-0.2622,0.0368,0.299,1779.4739,0.1937,-404.351096,-404.341225,-404.340281,-404.387154,35.6,-2053.023077827,-2066.381489419,-2078.829385452,-1906.030349595 +gdb_26607,c1[nH]c(=O)c(c(n1)N)N,2.41165,1.89876,1.0662,2.1748,74.07,-0.1906,-0.0194,0.1712,1045.4214,0.11648,-450.206812,-450.199126,-450.198182,-450.238631,29.899,-1517.356295067,-1525.864062089,-1534.160986087,-1413.577601629 +gdb_112303,CCC1OC(=O)N2CC12,2.96527,1.33364,1.02783,5.0758,71.74,-0.2735,0.0153,0.2888,1182.9558,0.148328,-439.10938,-439.10126,-439.100315,-439.142438,30.362,-1765.3534994481,-1776.255840814,-1786.3311253181,-1642.964144088 +gdb_85245,CC1OC(=O)C2(N)CC12,2.67719,1.59078,1.15382,3.3184,71.87,-0.2452,0.0112,0.2564,1086.5235,0.148472,-439.120264,-439.111904,-439.11096,-439.152858,32.097,-1772.1833074041,-1782.93504661,-1793.010958623,-1649.502787868 +gdb_51692,N=COC1CC(=O)CO1,3.80156,0.95871,0.92484,3.6043,67.36,-0.2573,-0.0349,0.2224,1288.1084,0.123489,-475.042598,-475.034238,-475.033294,-475.076871,29.678,-1587.113960561,-1596.08796677,-1604.977886773,-1478.601966736 +gdb_75461,CC1=CCOC1(C)C=O,2.22493,1.57946,1.26593,2.635,78.2,-0.2287,-0.0325,0.1962,1096.7916,0.156415,-423.050546,-423.041052,-423.040108,-423.084783,34.423,-1877.0388062861,-1887.968130539,-1898.637038557,-1749.01191007 +gdb_104365,CCC1(C)OCOC1=N,2.42515,1.43492,1.18715,1.5902,75.71,-0.2657,0.0239,0.2896,1153.2901,0.170231,-440.311577,-440.302238,-440.301294,-440.345664,34.518,-1891.8913168071,-1903.80583019,-1915.067734213,-1756.776706436 +gdb_3554,CC1C2CC3C2N13,4.927,2.9229,2.61882,1.64,63.05,-0.2338,0.0928,0.3265,607.3641,0.138387,-288.573876,-288.568129,-288.567184,-288.603011,23.037,-1510.367727334,-1520.9820420691,-1529.872589581,-1404.282938321 +gdb_81210,OC1C2CC11OC(=O)C21,3.54533,1.37634,1.26495,3.0097,65.95,-0.2681,-0.0137,0.2544,994.4932,0.112007,-457.651191,-457.644203,-457.643259,-457.682417,27.884,-1490.4493366561,-1499.3963599781,-1507.6932839761,-1387.0189107131 +gdb_125045,Cc1c(=O)cn[nH]c1N,2.28211,1.88334,1.03987,6.2703,76.35,-0.214,-0.0293,0.1847,1088.571,0.125775,-434.10325,-434.094832,-434.093888,-434.136045,31.532,-1600.974379353,-1609.91199004,-1618.801910043,-1491.430760732 +gdb_127982,CN=c1n(c(no1)O)C,3.36494,1.30348,0.9507,3.1218,70.15,-0.2109,0.0336,0.2445,1194.136,0.123163,-471.19534,-471.185942,-471.184998,-471.231128,31.906,-1522.0858304,-1530.4078547581,-1539.297774761,-1414.164322544 +gdb_83410,NC(=O)C12OCC1C2O,2.79223,1.39903,1.18014,3.574,65.54,-0.2435,0.0093,0.2529,1067.5538,0.123622,-475.005921,-474.997403,-474.996458,-475.039123,31.72,-1564.0988129681,-1572.973672755,-1581.862965249,-1454.914757004 +gdb_48534,O=CC12C3C=CC1CN23,3.12704,1.49984,1.4694,2.6824,74.29,-0.2395,-0.0395,0.2,954.7505,0.125371,-400.709418,-400.702546,-400.701602,-400.740814,27.074,-1651.3922174671,-1661.301212086,-1670.191132089,-1541.5869275931 +gdb_50042,O=CC1NC11CCCC1,3.56246,0.99631,0.91291,3.5627,80.56,-0.2438,-0.0241,0.2197,1340.5455,0.171777,-403.150777,-403.142249,-403.141305,-403.184805,32.131,-1927.66372237,-1940.087773061,-1951.349677084,-1792.76811264 +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_121660,C1CC1C(=O)CCCO,5.95097,0.5778,0.5548,3.8042,81.16,-0.2429,-0.0081,0.2348,2013.3048,0.180621,-424.232301,-424.22198,-424.221036,-424.269073,36.33,-1990.7490846671,-2002.9365644651,-2014.791464493,-1850.941961994 +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_61542,CC1(CC(O)C=O)CO1,3.58639,0.90692,0.80191,2.3862,73.08,-0.2687,-0.0401,0.2286,1434.8772,0.155928,-460.152791,-460.143105,-460.142161,-460.188019,35.084,-1804.5226112281,-1815.330826244,-1825.999734262,-1676.861552759 +gdb_77903,CC1C2C(O)C2(C)C1O,2.16444,1.49285,1.40268,2.8053,78.45,-0.2429,0.0625,0.3054,1110.8798,0.18166,-424.20097,-424.191553,-424.190609,-424.234272,36.513,-1971.0886001881,-1983.843348122,-1995.69824815,-1829.104021285 +gdb_19254,CC1C2NC2C1C=O,3.21791,1.82217,1.42101,4.0093,68.34,-0.227,-0.0203,0.2067,910.9174,0.14185,-363.823259,-363.815561,-363.814617,-363.855738,28.472,-1626.33390057,-1636.61249799,-1646.096041507,-1512.964359576 +gdb_26313,Cc1cc(c[nH]1)C(C)C,3.78148,0.95325,0.81608,1.8294,90.81,-0.1905,0.051,0.2415,1504.4244,0.194066,-367.267454,-367.257488,-367.256544,-367.30255,37.176,-2137.212822812,-2150.5122485581,-2162.960144591,-1989.8724545941 +gdb_104425,CCC1(C)CCCC=C1,2.82905,1.1455,1.02843,0.2228,94.68,-0.2351,0.0315,0.2666,1349.477,0.229942,-352.384879,-352.375232,-352.374288,-352.418779,38.036,-2359.1596185671,-2375.3255054251,-2389.552389473,-2191.320413846 +gdb_45815,N=C1NC=NC2COC12,2.62914,1.90981,1.26555,2.7647,72.82,-0.2417,-0.0225,0.2192,970.8712,0.12771,-434.061855,-434.054761,-434.053817,-434.093721,27.178,-1574.998644298,-1584.767076901,-1593.656996904,-1464.872069816 +gdb_128405,C[NH2+]CC1=C([O-])C=NN1,3.52854,1.08103,0.85149,4.88,75.81,-0.1987,0.0253,0.224,1339.4369,0.150097,-435.270566,-435.261968,-435.261024,-435.304039,31.904,-1705.624055283,-1716.2258198381,-1726.3017318511,-1583.134925992 +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_97479,CCC#CC#CC(C)C,5.66596,0.45006,0.42797,0.1046,109.83,-0.2242,0.0016,0.2258,2646.1859,0.179976,-349.92909,-349.917839,-349.916895,-349.969071,39.086,-2073.833158794,-2085.4383102401,-2097.293210268,-1936.551759846 +gdb_73155,CC12OCC1OC21CC1,2.62244,1.65925,1.39302,1.2976,75.28,-0.2303,0.0638,0.2941,1021.1914,0.157834,-422.971944,-422.963741,-422.962797,-423.004464,31.934,-1827.7153438681,-1839.45478224,-1850.123690258,-1698.6110146991 +gdb_25018,N=C1NC=C(O1)C1CN1,4.03599,1.13013,0.94293,2.4902,75.09,-0.1932,0.0177,0.2108,1213.8778,0.125911,-434.061285,-434.0533,-434.052355,-434.094356,29.696,-1574.640964168,-1583.850286252,-1592.739578746,-1465.270538031 +gdb_60902,CN(C=O)C12CC1CC2,3.14618,1.1331,1.0396,3.6345,80.57,-0.2379,0.0287,0.2665,1245.2898,0.170903,-403.143877,-403.134929,-403.133985,-403.177959,33.14,-1923.33391027,-1935.494407181,-1946.756311204,-1788.472186026 +gdb_40442,C1NC1C12COCC1N2,3.53813,1.2306,1.1179,1.5223,74.98,-0.2382,0.0719,0.3101,1145.9764,0.16196,-419.152934,-419.145205,-419.144261,-419.185645,29.855,-1780.4130879391,-1792.449338068,-1803.118246086,-1651.068422823 +gdb_94817,OC1CCC2(CO2)C1O,2.76123,1.50732,1.13171,3.2491,70.34,-0.2497,0.0547,0.3044,1095.8625,0.15991,-460.151541,-460.143406,-460.142462,-460.184573,32.175,-1803.7382249781,-1815.5197064531,-1826.188614471,-1674.6991567451 +gdb_4859,COc1cnc([nH]1)O,5.71981,1.33964,1.15699,2.4017,59.91,-0.1971,0.053,0.2502,997.5556,0.107776,-415.882058,-415.874432,-415.873488,-415.914574,27.267,-1378.293398068,-1385.950262886,-1393.654818388,-1284.4393869741 +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_126449,CCc1cc(on1)C#C,4.89862,0.90048,0.79858,2.9006,83.46,-0.2474,-0.0423,0.205,1422.2963,0.12321,-400.722171,-400.713623,-400.712679,-400.756018,31.172,-1659.394839744,-1668.252129279,-1677.142049282,-1551.127574429 +gdb_48807,O=CC12CN1CC2C#N,2.26686,1.54248,1.14035,3.4312,70.94,-0.2702,-0.0549,0.2153,1074.4246,0.112403,-416.780416,-416.772507,-416.771563,-416.813321,28.739,-1547.339930105,-1555.709017638,-1564.005941636,-1444.858925279 +gdb_1611,CN(C)C(=N)C=O,4.81982,1.94966,1.44909,3.5222,61.23,-0.2335,-0.0683,0.1652,826.9346,0.123837,-341.835805,-341.827772,-341.826828,-341.868118,27.441,-1389.450508088,-1397.740529487,-1406.038708503,-1291.481292972 +gdb_3570,C1OC2C3NC3C12,5.39413,2.9941,2.78965,3.0039,55.96,-0.2296,0.0639,0.2935,554.0052,0.115414,-324.485913,-324.480807,-324.479863,-324.51449,20.615,-1318.836920318,-1328.075735325,-1335.780918336,-1225.516919383 +gdb_19664,OC1C2CC3OC2C13,4.45415,2.05419,1.93748,2.2342,62.66,-0.2376,0.0701,0.3077,735.6903,0.132838,-383.690029,-383.684173,-383.683229,-383.719659,24.378,-1555.001814995,-1565.547731249,-1574.438278761,-1446.5820649931 +gdb_92685,CC1=CCC(O)CC1=O,2.45927,1.46341,1.10576,3.1328,78.8,-0.2423,-0.0525,0.1897,1155.7258,0.159077,-423.071194,-423.062339,-423.061395,-423.104672,33.484,-1889.9956121181,-1901.3259146221,-1911.99482264,-1761.4924365711 +gdb_93141,OC1CC=CCC2OC12,2.45908,1.62171,1.12083,1.3707,76.39,-0.2447,0.0216,0.2663,1108.8584,0.160545,-423.011199,-423.003144,-423.0022,-423.043858,31.453,-1852.348209663,-1864.1805193671,-1874.849427385,-1723.3311042451 +gdb_30869,Cc1c(oc(n1)N)OC,2.41117,1.43662,0.94338,1.8087,73.26,-0.191,0.0388,0.2298,1239.0199,0.135481,-455.175605,-455.16636,-455.165416,-455.209777,33.101,-1658.3061116291,-1667.613325117,-1677.096241125,-1542.993175262 +gdb_96140,CC1OCCC2CC1C2,2.46438,1.66912,1.25543,1.0724,84.92,-0.2451,0.0799,0.325,1115.606,0.208563,-388.292064,-388.284045,-388.283101,-388.323985,33.145,-2164.584137883,-2179.993876396,-2193.034768434,-2008.618030951 +gdb_90876,OC1CC2C3OC(C1)C23,2.70478,1.8109,1.60946,3.0985,72.99,-0.2409,0.071,0.3119,926.0766,0.162452,-422.997825,-422.991055,-422.990111,-423.028579,28.774,-1843.955904297,-1856.5945630661,-1867.263471084,-1713.743394234 +gdb_129695,C1CC1c2c(nn[nH]2)N,2.98381,1.38015,0.99593,4.6629,75.1,-0.2036,0.0074,0.2111,1165.0751,0.138399,-414.172948,-414.164817,-414.163873,-414.206317,30.473,-1632.43956314,-1642.445821654,-1651.928737662,-1516.518570552 +gdb_50263,O=CC1CN2CC(C2)O1,3.34699,1.39961,1.27499,2.3413,71.6,-0.222,-0.0321,0.1899,1028.804,0.14868,-439.046104,-439.03869,-439.037746,-439.078283,28.835,-1725.6472399641,-1736.992602684,-1747.068514697,-1602.706304193 +gdb_5173,c1cc(oc1)NC=O,5.9793,1.46401,1.17606,2.8904,63.98,-0.2061,-0.0074,0.1987,937.4761,0.096818,-398.650032,-398.643327,-398.642383,-398.68135,24.502,-1381.641786092,-1388.988661464,-1396.100220961,-1294.029607021 +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_47577,O=C1NCCC2CC2O1,2.69062,1.64469,1.22348,4.913,71.79,-0.2468,0.0515,0.2983,1038.1715,0.150349,-439.103706,-439.095989,-439.095045,-439.136267,29.762,-1761.793013382,-1772.948240875,-1783.024152888,-1639.091786049 +gdb_109232,CCC1=CCC2C(C)C12,2.66241,1.19583,1.07164,0.204,91.65,-0.2155,0.0286,0.2441,1306.5383,0.206307,-351.166829,-351.157568,-351.156624,-351.200908,35.643,-2222.6739010311,-2237.3049008751,-2250.345792913,-2068.3179821931 +gdb_20385,C1CNc2c1[nH]nn2,4.93597,2.09412,1.50904,4.9354,63.23,-0.1991,0.0021,0.2012,783.5134,0.111865,-374.885544,-374.879624,-374.878679,-374.915515,22.848,-1356.281637366,-1365.009032538,-1372.712960531,-1260.7264493731 +gdb_90325,CC1OC2=NCC(O)C12,2.63639,1.70743,1.2577,2.722,72.01,-0.2537,0.0138,0.2675,1026.3713,0.148353,-439.060369,-439.052408,-439.051464,-439.092683,30.915,-1734.598655849,-1745.600771146,-1755.676683159,-1611.742433793 +gdb_75909,CC1C(=O)CCC11CO1,2.66309,1.44263,1.13437,2.8272,74.73,-0.2404,-0.0219,0.2186,1124.1683,0.158456,-423.043262,-423.034715,-423.033771,-423.076756,32.39,-1872.4680307301,-1883.991606006,-1894.660514024,-1743.974895327 +gdb_109393,CCC1=NCCCCO1,2.8962,1.19528,0.95192,1.8096,84.63,-0.233,0.0194,0.2524,1334.8496,0.19544,-404.371084,-404.361872,-404.360928,-404.405517,34.513,-2065.565727719,-2079.3376677421,-2091.785563775,-1917.553297362 +gdb_88093,OC1CC11CCN2CC12,3.25419,1.25715,1.18001,2.0229,78.64,-0.2239,0.0765,0.3004,1135.0132,0.172236,-403.108383,-403.100376,-403.099432,-403.140688,32.06,-1901.0611058241,-1913.812088704,-1925.073992727,-1765.084298087 +gdb_10920,CC1C2CC2(C)C1O,3.16396,1.84472,1.48162,1.3033,75.0,-0.2423,0.0722,0.3145,953.2312,0.176037,-348.982713,-348.974047,-348.973103,-349.015175,32.994,-1874.654272086,-1886.9917265351,-1898.254258067,-1741.5257277001 +gdb_104184,OCC1(O)CCC(O)C1,2.59452,1.21622,1.11963,1.6022,73.82,-0.2493,0.0679,0.3172,1205.4037,0.182241,-461.370336,-461.360852,-461.359908,-461.404713,36.454,-1940.6914367191,-1953.403514041,-1965.258414069,-1799.1254063191 +gdb_126296,CCC1=CC(=O)ON=N1,3.54576,1.14901,0.92416,4.8615,71.74,-0.275,-0.1031,0.1719,1234.4816,0.11097,-453.933399,-453.925183,-453.924239,-453.966823,29.582,-1506.6622866891,-1514.8381014501,-1523.1350254481,-1404.250935362 +gdb_128731,COc1c(=O)ncon1,2.76884,1.64545,1.03887,3.5019,63.47,-0.2647,-0.0688,0.1959,1058.2298,0.08899,-489.868418,-489.860836,-489.859892,-489.901009,26.96,-1329.5528915111,-1336.348813981,-1343.459745969,-1239.733763287 +gdb_44292,O=C1CC2C3C4C1C2N34,3.72264,1.73968,1.49679,1.8333,69.67,-0.2334,-0.0237,0.2096,875.0921,0.12715,-400.714311,-400.708326,-400.707382,-400.744652,24.881,-1654.4626190041,-1664.9282141061,-1673.818134109,-1543.9953071351 +gdb_100563,OCC(O)C(=O)C1CC1,3.25134,0.938,0.80133,2.9154,73.8,-0.2556,-0.0334,0.2222,1446.0396,0.157979,-460.164936,-460.155465,-460.154521,-460.200118,34.539,-1812.1437080331,-1823.086837484,-1833.755745502,-1684.45378415 +gdb_126178,CCC(O)C1=NNC=N1,3.9765,1.01285,0.86958,4.0662,73.37,-0.2551,0.0012,0.2563,1343.2696,0.148779,-435.295438,-435.286484,-435.28554,-435.329883,32.175,-1721.231459131,-1731.609830482,-1741.6857424951,-1599.352268588 +gdb_50757,O=CC1OCOCC=C1,3.37316,1.18736,0.91945,2.5424,71.45,-0.2509,-0.0333,0.2176,1224.4473,0.13531,-458.956044,-458.947839,-458.946895,-458.989655,29.887,-1681.4047179191,-1691.365168276,-1700.848084284,-1566.099939169 +gdb_15905,CCC1C(C)CC1O,2.5279,1.76413,1.1806,1.4598,78.2,-0.2525,0.0722,0.3247,1108.5526,0.199555,-350.200614,-350.191296,-350.190352,-350.234075,35.086,-2011.046490781,-2024.7519148501,-2037.200438392,-1865.1738661141 +gdb_15709,CC1COCC1CO,2.69034,1.79385,1.25728,2.0885,70.29,-0.2393,0.0759,0.3152,1024.5822,0.177652,-386.139304,-386.13063,-386.129686,-386.172746,31.651,-1836.240681142,-1848.57248801,-1859.835019542,-1703.471071904 +gdb_63305,CC1(C)CC(=O)C2CN12,2.59072,1.52192,1.26141,2.5314,78.76,-0.2394,-0.0211,0.2183,1087.6828,0.170355,-403.160214,-403.151748,-403.150804,-403.192702,33.679,-1933.5855248031,-1946.0484810521,-1957.310385075,-1797.7235512131 +gdb_101456,CCC(C)C1CCC=C1,3.22534,0.9374,0.77081,0.1778,94.96,-0.233,0.0296,0.2626,1587.1666,0.229354,-352.379166,-352.369132,-352.368188,-352.41443,37.979,-2355.57465965,-2371.4977005251,-2385.724584573,-2188.591377205 +gdb_49299,C1COC(=O)C(=C1)C=O,2.64786,1.47716,0.97931,4.7569,69.62,-0.2575,-0.0856,0.1719,1135.8951,0.112925,-457.818807,-457.811038,-457.810094,-457.851479,28.236,-1595.6298852001,-1604.0868239931,-1612.383747991,-1493.106837271 +gdb_34065,N#CC12NC3=NCC1C23,4.18663,1.42787,1.23152,3.8534,73.51,-0.2519,-0.0808,0.1711,966.9868,0.101341,-395.595097,-395.588348,-395.587404,-395.626129,26.475,-1419.122271153,-1427.330716382,-1435.034644375,-1322.099339609 +gdb_82982,OC1C2CC3OCC1C23,2.56385,1.8989,1.57249,2.442,73.18,-0.2341,0.0622,0.2963,928.9313,0.161856,-423.000836,-422.993698,-422.992754,-423.032394,28.939,-1845.845333896,-1858.253069353,-1868.921977371,-1716.137341069 +gdb_58794,CC(O)C12CC(=O)C1O2,3.79764,1.08124,0.9701,2.4816,69.06,-0.2482,-0.0313,0.2169,1223.2445,0.133213,-458.935937,-458.927137,-458.926193,-458.969842,32.622,-1668.7873944561,-1678.374476958,-1687.857392966,-1553.6671033521 +gdb_43126,O=C1C2OC=NC1C=C2,2.40875,2.01961,1.93083,2.9183,65.25,-0.2331,-0.0343,0.1988,817.4413,0.103449,-436.695362,-436.689046,-436.688102,-436.725914,24.971,-1506.238718114,-1514.71887474,-1522.4228027331,-1409.018748744 +gdb_27239,OC1=C2CCN2C(=N)O1,2.23051,2.00995,1.09132,2.866,70.24,-0.1837,0.0358,0.2195,1044.9765,0.113484,-453.92213,-453.914508,-453.913564,-453.954266,28.75,-1499.590887768,-1508.1394428751,-1516.4363668731,-1396.371304849 +gdb_12608,CN1C(=N)OCC1=O,3.26436,2.28336,1.36672,1.0508,60.88,-0.2594,-0.0081,0.2512,845.6595,0.108443,-415.921111,-415.913818,-415.912873,-415.952898,25.914,-1402.799507045,-1410.66533236,-1418.369260353,-1308.48804189 +gdb_18030,C1NC2=NCCOC12,3.87989,2.21882,1.55428,1.2916,66.1,-0.233,0.0194,0.2523,808.7039,0.133565,-379.898944,-379.892478,-379.891534,-379.929519,25.105,-1525.222747891,-1535.385256146,-1544.275803658,-1417.035803728 +gdb_65627,NC1(CC2OCC12)C#N,3.36217,1.2698,1.18064,1.6724,72.24,-0.2555,0.017,0.2724,1079.3691,0.136852,-417.973359,-417.96527,-417.964325,-418.006161,30.598,-1668.0707791781,-1678.104020579,-1687.586309078,-1552.154179153 +gdb_57689,CC(C)(C#N)OCC#C,2.94647,0.90383,0.81903,4.6339,79.22,-0.2707,0.0088,0.2795,1455.3082,0.143124,-401.912013,-401.901554,-401.90061,-401.948789,37.142,-1778.1797834081,-1787.615008732,-1797.690920745,-1658.379530182 +gdb_4584,c1c(ncc(n1)N)N,5.89562,1.57764,1.24766,1.9724,70.54,-0.1916,-0.0304,0.1612,915.9922,0.110257,-374.959663,-374.952781,-374.951837,-374.9903,26.86,-1402.791976937,-1410.915708451,-1418.620263953,-1307.654709938 +gdb_704,C1NC1C1CN1,8.59504,2.64585,2.63113,2.8886,53.03,-0.2328,0.0704,0.3032,550.0663,0.121976,-266.553159,-266.547497,-266.546553,-266.582241,20.774,-1252.611502985,-1261.500795479,-1269.206605999,-1161.997948367 +gdb_69162,CC12CN1C(=O)C2(C)C,2.0894,1.74118,1.37327,4.0502,78.7,-0.2376,-0.0054,0.2322,1071.3822,0.16878,-403.145621,-403.136171,-403.135227,-403.179135,35.638,-1924.428285966,-1936.273773359,-1947.535677382,-1789.21013661 +gdb_8819,CCC(=O)C(O)C#N,3.0416,1.47574,1.08282,3.8059,61.96,-0.2922,-0.0545,0.2377,1075.6843,0.116245,-399.827458,-399.818588,-399.817644,-399.861881,30.427,-1492.635578012,-1500.401001887,-1508.698553394,-1393.600852614 +gdb_72419,CC12CCC(O1)C(=O)C2,2.79842,1.61118,1.33504,2.7643,74.09,-0.2314,-0.017,0.2144,1023.3458,0.16021,-423.069268,-423.061565,-423.060621,-423.101172,30.86,-1888.7870297841,-1900.840222656,-1911.5091306741,-1759.2961550711 +gdb_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_119075,CCC1(CCC1)COC,1.90982,1.27407,0.91956,0.904,89.47,-0.2516,0.0776,0.3292,1444.0393,0.227748,-389.476421,-389.465791,-389.464847,-389.512471,39.034,-2279.9271946821,-2295.4756126841,-2309.702496732,-2113.181110639 +gdb_78457,CN1C2C1C1CC2C1O,3.78808,1.26028,1.18045,1.515,79.34,-0.2122,0.0808,0.293,1129.1504,0.172227,-403.081346,-403.073681,-403.072737,-403.112862,31.654,-1884.095144991,-1897.0607359491,-1908.322639972,-1747.623232653 +gdb_67437,CC12C3CC1CC=C2C3,2.25081,1.93648,1.78098,0.6416,87.91,-0.2129,0.0032,0.2161,961.8383,0.184222,-349.9144,-349.906942,-349.905998,-349.945572,31.297,-2064.615051584,-2078.6003446671,-2090.455244695,-1921.8059258551 +gdb_17017,O=CC1C2NC1C2=O,5.84726,1.33875,1.25036,1.9756,60.86,-0.2515,-0.0359,0.2156,925.101,0.095327,-398.54086,-398.534186,-398.533242,-398.572164,24.197,-1313.135373544,-1320.501701695,-1327.613261192,-1225.514409347 +gdb_27702,Cc1[nH]c(c(n1)O)C#C,2.94151,1.29416,0.90381,2.8694,81.64,-0.1922,-0.0002,0.1919,1232.6588,0.111897,-416.8313,-416.822425,-416.82148,-416.865716,32.293,-1579.270098061,-1587.0330119,-1595.329308389,-1477.737259334 +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_100591,CCC(O)C(=N)NC=O,4.12391,0.8291,0.70908,3.6814,74.9,-0.2495,-0.0239,0.2257,1576.7758,0.158415,-456.380835,-456.370878,-456.369934,-456.416448,35.529,-1786.747163785,-1797.384696353,-1808.053604371,-1658.967506115 +gdb_100317,CCC(O)(CO)C1CC1,1.89113,1.5384,1.04619,1.8799,80.92,-0.258,0.0684,0.3264,1267.2749,0.204365,-425.413734,-425.403458,-425.402514,-425.448512,39.252,-2104.25730515,-2118.250128341,-2131.291020379,-1949.827967759 +gdb_131264,c1c(c(n[nH]1)C2CC2)O,2.95391,1.34171,0.9898,0.6109,75.37,-0.207,0.0248,0.2318,1181.0124,0.137429,-418.00812,-417.999834,-417.99889,-418.042298,30.926,-1689.883619527,-1699.7932416551,-1709.276157663,-1574.830471886 +gdb_127538,Cn1nc2c(n1)CNC2,4.78694,1.24145,1.01057,1.1046,76.0,-0.2311,-0.005,0.2261,1159.0292,0.139674,-414.180207,-414.172395,-414.17145,-414.213562,28.173,-1636.994650971,-1647.201084856,-1656.683373355,-1521.064873257 +gdb_91268,CC1CC2NC(=O)OC12,2.9682,1.46154,1.19638,4.8475,71.14,-0.2548,0.0524,0.3072,1073.515,0.149415,-439.133681,-439.125853,-439.124908,-439.166504,29.982,-1780.6025956571,-1791.6881696511,-1801.7634541551,-1658.065775682 +gdb_101165,CCC(C)C1C(C)N1C,2.33022,1.06613,0.86651,1.3473,92.88,-0.21,0.0739,0.2839,1521.0044,0.238369,-369.591084,-369.579624,-369.578679,-369.627556,42.001,-2339.6083206541,-2355.5244589301,-2370.343711474,-2166.3894812761 +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_7158,COCC(O)C#CC,2.52038,1.14305,0.82421,2.0791,73.6,-0.2486,0.0374,0.2859,1413.1076,0.150136,-384.89667,-384.886207,-384.885263,-384.934489,34.443,-1684.32828235,-1693.7603701291,-1703.836909651,-1567.676241777 +gdb_26690,Cc1c(c(c([nH]1)C)O)O,2.28303,1.55171,0.93721,2.3607,77.69,-0.1739,0.0467,0.2205,1238.0367,0.145556,-439.122593,-439.112315,-439.111371,-439.157454,36.589,-1773.6447758651,-1783.192952809,-1793.268864822,-1652.386819232 +gdb_20918,CCn1nc(nn1)N,5.29754,1.41867,1.20553,2.5814,64.25,-0.2295,-0.0108,0.2188,997.9353,0.120775,-392.158144,-392.150561,-392.149617,-392.190501,27.234,-1378.393799508,-1386.965572448,-1395.263123955,-1277.342260184 +gdb_126300,CCc1cc(n[nH]1)CC,3.74572,0.8691,0.79371,2.3953,86.67,-0.2275,0.0295,0.257,1567.4005,0.183529,-383.312776,-383.303064,-383.302119,-383.348734,35.039,-2017.048614366,-2029.6182471451,-2041.472519664,-1876.6265328731 +gdb_68824,CC12CC1(C)C1(CC1)O2,2.55291,1.50248,1.25358,1.652,83.62,-0.219,0.0819,0.3009,1133.0,0.180181,-387.046385,-387.03724,-387.036295,-387.079573,35.636,-2010.7609741861,-2023.6870320771,-2035.541304596,-1868.9608829291 +gdb_46269,O=C1NCC11CC2CC12,3.00469,1.51705,1.24292,3.5602,76.18,-0.2332,0.0326,0.2657,1042.6687,0.148835,-401.937819,-401.930042,-401.929098,-401.970264,29.948,-1794.373280662,-1805.4914851241,-1815.567397137,-1671.855285957 +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_70517,CC12NC1CC=CC=C2,2.77563,1.59868,1.18648,1.6399,87.42,-0.2061,-0.0207,0.1853,1102.8703,0.172745,-366.001324,-365.993205,-365.992261,-366.033791,32.27,-1970.556472556,-1983.237801937,-1994.49970596,-1834.937344949 +gdb_100973,CCC(O)C1(C)CN1C,2.39562,1.08527,0.99031,1.4878,86.05,-0.2214,0.0675,0.289,1404.552,0.214348,-405.522422,-405.511223,-405.510279,-405.558475,41.186,-2160.1890648471,-2174.491249975,-2188.125138018,-1999.822237298 +gdb_106972,CC1=CCC2(CO)CC12,3.86775,1.04762,0.9362,1.7043,84.51,-0.221,0.0262,0.2472,1326.6875,0.182694,-387.093549,-387.084584,-387.08364,-387.126969,34.637,-2040.3568086621,-2053.3958181731,-2065.250718201,-1898.702299493 +gdb_28396,NC1=CN=C(O)OC1=N,3.30915,1.45127,1.00992,1.6614,71.47,-0.1955,-0.0293,0.1662,1084.4137,0.102872,-470.050653,-470.04314,-470.042196,-470.08245,29.189,-1431.636055631,-1439.363828966,-1447.067756959,-1334.581121128 +gdb_100406,CC(=NC1(CC1)C)OC,2.70919,1.05046,0.94923,0.7564,85.62,-0.2239,0.0287,0.2526,1395.2947,0.19136,-404.34492,-404.334375,-404.333431,-404.380629,38.452,-2049.147582243,-2062.0830527691,-2074.530948802,-1901.9358533701 +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_38661,C1C2CC3N=COC3C12,3.01678,1.84008,1.49863,1.7871,73.3,-0.2456,0.0238,0.2694,918.0892,0.151825,-401.965532,-401.95899,-401.958046,-401.996461,26.771,-1811.763437579,-1823.656615656,-1833.732527669,-1688.29413923 +gdb_118950,CC1(CCO)CCC1O,2.86999,0.89418,0.84456,1.2618,81.82,-0.2524,0.0745,0.3269,1500.1335,0.203731,-425.410307,-425.399666,-425.398722,-425.445931,39.3,-2102.1068318071,-2115.8706142131,-2128.9115062511,-1948.20836703 +gdb_95460,CC1OCC=C1CC#C,3.00684,1.16021,0.94114,1.4667,83.42,-0.2306,0.0116,0.2422,1278.8616,0.157426,-385.863136,-385.853825,-385.85288,-385.897833,34.185,-1896.113197359,-1907.157983268,-1917.826263777,-1768.630978955 +gdb_8930,OCC(O)C(O)C#C,3.80303,1.26196,1.00103,1.6984,62.98,-0.2611,0.0283,0.2895,1125.3694,0.127106,-420.821504,-420.812043,-420.811099,-420.855576,33.798,-1500.8277080071,-1509.110826807,-1518.001374319,-1394.939329311 +gdb_71376,CC12CN3C1C2(C)C3=O,2.6032,1.79966,1.28079,4.5873,76.03,-0.2362,0.0057,0.2419,1020.8436,0.146622,-401.911826,-401.90346,-401.902516,-401.94449,31.703,-1778.0624392251,-1788.8110408861,-1798.886952899,-1655.681868991 +gdb_43942,O=C1CC23OC(C=C2)C13,3.40937,1.59636,1.49375,0.8718,70.12,-0.2435,-0.0495,0.1941,901.1302,0.111679,-420.500505,-420.493917,-420.492973,-420.531311,27.048,-1532.568368245,-1541.767022676,-1550.063946674,-1429.130412194 +gdb_11726,OC1CC2(NC12)C=O,5.24668,1.4101,1.24568,2.4485,63.87,-0.2565,-0.036,0.2204,943.8627,0.118562,-399.760767,-399.753557,-399.752612,-399.792309,27.037,-1450.786375293,-1459.593464108,-1467.890388106,-1349.943796466 +gdb_31606,CCc1nc(cn1C)C,2.7562,1.21641,0.9128,3.3517,87.23,-0.2027,0.0376,0.2403,1365.6715,0.182478,-383.328156,-383.31811,-383.317166,-383.363695,35.729,-2026.699702786,-2039.0597475591,-2050.914647587,-1886.014695022 +gdb_98341,COC(=O)C(O)CC#C,3.51543,0.88522,0.74145,3.0702,71.9,-0.257,-0.0067,0.2503,1497.9358,0.132267,-458.956769,-458.946521,-458.945577,-458.992976,35.459,-1681.8596619441,-1690.538111414,-1700.021027422,-1568.183896558 +gdb_43432,N=C1NC(=O)C=C1C#N,3.33542,1.29216,0.93135,3.4515,72.76,-0.2895,-0.1171,0.1725,1125.952,0.079266,-431.732838,-431.725536,-431.724592,-431.764892,26.72,-1369.222755473,-1375.306455228,-1381.824391211,-1285.956076227 +gdb_118204,COCC(C)NC(C)=O,2.79638,0.83901,0.7217,3.799,81.38,-0.2361,0.0411,0.2772,1669.5116,0.191363,-441.518613,-441.507155,-441.50621,-441.557392,39.125,-2021.4656502171,-2033.8275775171,-2046.274846041,-1875.924350302 +gdb_113060,CCC1OC(CC)C1=O,2.15783,1.15503,0.85146,1.2009,80.33,-0.2487,-0.0283,0.2204,1456.4898,0.179981,-424.239277,-424.229134,-424.228189,-424.27521,36.076,-1995.1265874511,-2007.425763851,-2019.28003637,-1854.792984727 +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_17826,CN1CC1C1COC1,4.57268,1.26527,1.09546,1.7607,71.86,-0.229,0.0769,0.3059,1111.7605,0.165403,-364.999739,-364.991518,-364.990573,-365.033251,29.574,-1736.734068976,-1748.461584677,-1759.130492695,-1610.641783007 +gdb_54740,CC(=O)C1C2CC(=O)N12,3.17766,1.37871,1.1883,5.4101,70.59,-0.2461,-0.0433,0.2028,1070.3185,0.122361,-437.881317,-437.873049,-437.872104,-437.914583,30.36,-1622.5845342951,-1631.6168988411,-1640.506191335,-1513.6966625791 +gdb_101524,CC(CO)NC(=O)C#C,2.79198,0.92736,0.78517,4.2225,77.47,-0.2512,-0.0196,0.2316,1477.7654,0.144872,-439.076674,-439.066269,-439.065324,-439.113061,36.703,-1744.8301900941,-1754.298673395,-1764.373957899,-1624.5298121951 +gdb_35567,C#CC1CC2OCCC12,2.82811,1.45919,1.2339,1.0753,79.66,-0.2449,0.0457,0.2906,1073.1939,0.16037,-385.853452,-385.845574,-385.84463,-385.886063,31.082,-1890.0364002031,-1901.9804065091,-1912.649314527,-1761.245198025 +gdb_42907,O=C1C(C2CN12)N1CC1,3.30267,1.44097,1.18295,2.5442,72.7,-0.2253,-0.0203,0.205,1056.8112,0.136179,-417.942277,-417.934539,-417.933595,-417.974884,29.223,-1648.56654444,-1658.8200415,-1668.3029575081,-1532.5275801601 +gdb_81560,CC(=O)N1C2CC1C2O,2.7054,1.51222,1.33455,3.0468,73.24,-0.2371,0.0073,0.2444,1038.3217,0.1467,-439.04278,-439.034365,-439.033421,-439.076001,31.789,-1723.561400048,-1734.278626259,-1744.354538272,-1601.2743286551 +gdb_101212,CCC(C)N1CC(=O)C1,2.762,1.03727,0.78722,2.7849,84.14,-0.228,-0.0216,0.2064,1481.2866,0.191873,-404.343279,-404.333345,-404.332401,-404.378355,36.77,-2048.117839974,-2061.4367184991,-2073.884614532,-1900.508897904 +gdb_45026,N=C1OC(=O)NC2CC12,2.48154,1.85302,1.1783,4.2793,68.01,-0.2619,-0.0029,0.259,1001.5611,0.114845,-453.98791,-453.980713,-453.979769,-454.01993,27.63,-1540.868429788,-1549.68367622,-1557.980600218,-1437.576055825 +gdb_83503,OC1C2COC1C(=O)C2,2.88213,1.5078,1.45711,2.5767,66.98,-0.2354,-0.0313,0.2041,965.8987,0.13754,-458.980161,-458.972922,-458.971978,-459.011672,28.817,-1696.5383524721,-1707.104976523,-1716.587892531,-1579.915804822 +gdb_2336,CCCC1CN1C,5.22346,1.39639,1.22988,1.2192,71.85,-0.2198,0.0846,0.3043,1048.1442,0.182492,-291.01475,-291.006271,-291.005326,-291.047664,30.688,-1786.334890372,-1798.7890614951,-1810.051593027,-1655.879534326 +gdb_16216,C1CC12CCNC2=O,3.07176,2.27478,1.49868,3.6523,68.82,-0.2386,0.0336,0.2722,860.2162,0.144627,-363.903291,-363.896167,-363.895223,-363.934626,27.346,-1676.554700858,-1687.193488444,-1696.677031961,-1562.467289568 +gdb_109118,CN1C(=O)CN=C1CO,3.17936,1.24965,0.91239,1.6388,70.84,-0.2524,-0.019,0.2334,1225.0507,0.135817,-455.194815,-455.185879,-455.184935,-455.228742,31.758,-1670.360559519,-1679.861673288,-1689.344589296,-1554.893883447 +gdb_125399,Cc1conc(c1=O)N,2.43637,1.81507,1.04728,0.8674,72.38,-0.2317,-0.0527,0.1789,1077.3315,0.112558,-453.958249,-453.950024,-453.94908,-453.990878,30.706,-1522.2558853391,-1530.426052519,-1538.722976517,-1419.345664357 +gdb_25092,N=C1C=CNC(=O)C=N1,3.44352,1.37288,0.98723,2.7162,77.2,-0.2405,-0.0892,0.1513,1105.3273,0.103732,-432.902113,-432.894803,-432.893859,-432.93535,27.128,-1475.101721534,-1482.9575067051,-1490.661434698,-1379.206423663 +gdb_114294,COC1CC2C(C#C)C12,2.27506,1.53803,1.12859,1.6239,81.52,-0.2378,0.0533,0.2911,1152.4512,0.157728,-385.812054,-385.803166,-385.802222,-385.845712,33.5,-1864.058782621,-1875.369004837,-1886.037912855,-1735.924582366 +gdb_43215,O=C1C2CCC3CC2C13,2.77469,1.78962,1.5838,3.1324,77.86,-0.2308,-0.0086,0.2222,933.6023,0.162671,-385.893789,-385.887129,-385.886185,-385.924568,27.989,-1915.3482307361,-1928.0565430041,-1938.725451022,-1785.4074320701 +gdb_77844,CC1C2C(C#N)N2C1=N,2.14614,1.6067,1.50858,3.9668,74.28,-0.269,-0.022,0.247,997.1224,0.124313,-396.898117,-396.889948,-396.889004,-396.930867,30.275,-1608.927428419,-1618.0219163561,-1626.911836359,-1499.611595565 +gdb_69706,CC12CN1C1C2NC1=O,3.96918,1.36473,1.23817,4.252,72.37,-0.2414,0.0094,0.2507,1033.0509,0.136391,-417.969064,-417.961459,-417.960515,-418.000892,29.792,-1665.375628023,-1675.71258378,-1685.195499788,-1548.8478342321 +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_11580,CC(=O)C#CC1CN1,6.27316,0.83615,0.78247,2.4996,76.23,-0.2546,-0.0534,0.2012,1432.7389,0.11739,-362.623194,-362.614595,-362.613651,-362.657786,29.123,-1501.1339323991,-1509.070038722,-1517.367590229,-1402.461279694 +gdb_38664,C1C2OC3C=CCC3C12,2.96699,1.78209,1.46949,1.5822,78.01,-0.2272,0.0183,0.2455,951.6375,0.162359,-385.889564,-385.882772,-385.881827,-385.920666,28.181,-1912.6970052111,-1925.322486291,-1935.9907668,-1782.958891952 +gdb_114032,CC12CC(CO)C1C2O,2.79884,1.13864,0.96755,1.7411,78.94,-0.2376,0.0677,0.3053,1305.5749,0.181573,-424.189838,-424.18026,-424.179316,-424.223844,36.355,-1964.1031700001,-1976.756888985,-1988.611789013,-1822.560357433 +gdb_95366,CC1CCC2CCCC12,2.43169,1.53801,1.09559,0.1412,91.15,-0.2937,0.0761,0.3698,1228.6088,0.232994,-352.398063,-352.389646,-352.388702,-352.430829,34.376,-2367.432697223,-2384.3704201511,-2398.597304199,-2198.8818972961 +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_68068,CC12CC(C)(C1)N=CO2,2.86477,1.68016,1.28481,2.0141,78.86,-0.2443,0.0224,0.2667,1049.6959,0.171304,-403.164159,-403.156121,-403.155177,-403.19589,32.731,-1936.0610478081,-1948.7925779091,-1960.054481932,-1799.7240499051 +gdb_105177,CCC1(CN1C)C#CC,2.32637,1.0179,0.83275,0.9847,93.4,-0.2207,0.0515,0.2723,1538.3666,0.191059,-367.162524,-367.151443,-367.150498,-367.200586,39.172,-2071.368303442,-2083.968056653,-2096.415325177,-1925.889126918 +gdb_116010,CCC1OCC=C1CO,2.47792,1.14599,0.82547,2.2979,81.84,-0.224,0.0263,0.2503,1428.4284,0.181218,-424.228881,-424.218954,-424.218009,-424.264323,35.561,-1988.6030038871,-2001.037722231,-2012.89199475,-1847.961294244 +gdb_127888,CN=c1nc([nH]nn1)O,3.95778,1.21976,0.94727,3.3287,72.53,-0.2359,-0.0682,0.1677,1171.5714,0.101194,-466.163227,-466.155284,-466.154339,-466.19611,28.901,-1341.402143958,-1348.859460914,-1356.562761398,-1244.668494063 +gdb_123208,COCCNCCC#N,5.78281,0.48305,0.46042,5.1159,82.33,-0.2363,0.0383,0.2746,2332.9223,0.181619,-420.401116,-420.390365,-420.389421,-420.438639,36.556,-1935.806906663,-1947.723930082,-1959.57883011,-1796.110853083 +gdb_72623,CC12COC1(C)C2C#C,2.47469,1.43639,1.19527,1.5065,83.34,-0.2237,0.0424,0.2661,1131.2058,0.156179,-385.826488,-385.817121,-385.816176,-385.859974,35.481,-1873.116247527,-1884.125892932,-1894.794173441,-1744.874115724 +gdb_6399,CCC(O)CC(C)=O,4.21394,1.01793,0.92886,3.5297,72.33,-0.2377,-0.008,0.2297,1325.0861,0.173773,-386.167896,-386.15782,-386.156876,-386.203558,35.483,-1854.18241847,-1865.63445772,-1876.896989252,-1722.805879212 +gdb_75615,CC1C(=O)N(C)C1(C)C,1.82374,1.71395,1.14741,3.7869,83.62,-0.236,0.0408,0.2768,1210.1139,0.191723,-404.391114,-404.380487,-404.379543,-404.426337,38.578,-2078.134732989,-2091.018747777,-2103.46664381,-1930.618034742 +gdb_5357,c1ccc(cc1)C=O,5.256,1.56596,1.2065,3.2146,73.64,-0.2541,-0.062,0.1921,932.1798,0.10962,-345.487298,-345.480999,-345.480055,-345.517825,23.879,-1564.804760593,-1573.296212381,-1581.000767883,-1470.5748716081 +gdb_1743,CC1(CC1)CC=O,5.1991,1.62501,1.46843,2.707,64.67,-0.2448,-0.0204,0.2244,873.8066,0.14641,-309.71992,-309.712065,-309.711121,-309.752243,28.279,-1613.939970311,-1624.120048818,-1633.604219844,-1503.2222823511 +gdb_48212,O=CC(C1CO1)C1CO1,2.22697,1.32255,0.916,0.6423,68.88,-0.2535,-0.039,0.2144,1255.6964,0.133301,-458.911192,-458.902182,-458.901238,-458.946667,31.155,-1653.2596842511,-1662.7149898631,-1672.197905871,-1539.124582277 +gdb_130044,c1c2c(no1)CN=C2N,3.42216,1.60159,1.09936,3.6729,69.81,-0.2362,-0.0327,0.2035,1009.6227,0.104065,-432.867438,-432.860762,-432.859818,-432.89834,26.318,-1453.342846959,-1461.596472836,-1469.300400829,-1355.982315573 +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_5716,c1c2c(co1)CCC2,4.6815,1.95306,1.42828,1.2248,70.01,-0.214,0.0203,0.2343,850.6709,0.134099,-346.641374,-346.635287,-346.634343,-346.67145,24.351,-1661.146217363,-1671.5478065471,-1680.438354059,-1553.262360047 +gdb_122496,CCOCC1NC1C=O,4.54222,0.6199,0.57164,2.6023,79.05,-0.2514,-0.0289,0.2225,1943.0794,0.16842,-440.256627,-440.246437,-440.245493,-440.293485,35.167,-1857.409697257,-1868.790200481,-1880.052104504,-1724.033914325 +gdb_34305,N#CC12CCC(CC1)N2,3.17539,1.43692,1.27596,4.5728,78.39,-0.2552,0.0233,0.2786,1046.6564,0.163755,-382.099852,-382.092541,-382.091597,-382.131472,29.476,-1883.779507964,-1896.078684364,-1906.747592382,-1754.006254201 +gdb_7424,CC(C)C(=O)C(=O)N,3.30257,1.51544,1.19178,1.126,65.19,-0.2382,-0.0623,0.1759,1044.5689,0.140188,-401.060419,-401.051109,-401.050164,-401.094578,33.016,-1638.4780822471,-1647.74450765,-1657.227423658,-1525.906732701 +gdb_114930,COC1CC=C(C1)C#C,4.26329,0.89676,0.81567,1.6053,88.39,-0.2253,-0.0143,0.211,1447.4729,0.157826,-385.865369,-385.856203,-385.855259,-385.899692,33.994,-1897.514424956,-1908.65019967,-1919.319107688,-1769.797518186 +gdb_16064,CC1N2CCC12CO,3.63214,1.63426,1.40194,1.9765,70.97,-0.2304,0.0805,0.311,964.4633,0.165767,-365.015807,-365.007667,-365.006723,-365.048182,30.857,-1746.816883588,-1758.5952275181,-1769.264763045,-1620.011119886 +gdb_84433,CC1C=CC2(C)CC12C,2.42628,1.60255,1.20037,0.2392,90.83,-0.2207,0.0235,0.2442,1165.876,0.205039,-351.168824,-351.159403,-351.158459,-351.202024,37.158,-2223.925781486,-2238.4563798901,-2251.497271928,-2069.0182822371 +gdb_9459,OC1(COC1=N)C#C,2.9948,1.80401,1.66804,1.3948,61.14,-0.2723,-0.0054,0.2669,836.4222,0.093542,-398.546925,-398.539182,-398.538238,-398.57896,28.125,-1316.941215629,-1323.636736659,-1330.748296156,-1229.778960511 +gdb_45289,O=C1NC2CC3OCC123,3.00087,1.66752,1.28826,3.1014,69.11,-0.251,0.0141,0.2652,968.1433,0.125783,-437.856717,-437.849735,-437.848791,-437.888105,27.319,-1607.147812895,-1616.987154015,-1625.877074018,-1497.081479277 +gdb_22016,Cc1c(=NO)cn[nH]n1,2.52679,1.61708,0.99202,0.4922,77.17,-0.2004,-0.0367,0.1638,1117.6293,0.11316,-450.070358,-450.062165,-450.06122,-450.10312,30.37,-1431.730181981,-1439.91980194,-1448.216098429,-1328.54322953 +gdb_100710,CC(C[NH3+])C(O)C([O-])=O,3.01402,0.97277,0.87515,18.1183,75.49,-0.159,-0.0477,0.1113,1380.2088,0.170291,-477.380233,-477.370144,-477.3692,-477.415924,36.159,-1798.2977219481,-1809.740976072,-1821.0028800951,-1663.9336123411 +gdb_28407,c1cc(oc(=O)c1O)O,3.29656,1.42487,0.99486,2.2589,66.8,-0.2058,-0.0449,0.1609,1076.1776,0.089413,-493.769629,-493.762296,-493.761352,-493.80128,28.203,-1428.4370147491,-1435.389814469,-1442.500746457,-1338.3882182311 +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_126856,CCN1N=NC=NC1=N,2.90114,1.5762,1.10735,0.7804,75.59,-0.2483,-0.0906,0.1577,1076.4325,0.125839,-430.22815,-430.220262,-430.219318,-430.261046,28.983,-1518.475143614,-1527.744706562,-1536.634626565,-1408.634713236 +gdb_131270,c1c(c(n[nH]1)OC=O)O,3.35042,1.16583,0.87848,4.1664,62.34,-0.2278,-0.0105,0.2173,1204.3097,0.089405,-489.90864,-489.900655,-489.899711,-489.941831,28.377,-1354.792558509,-1361.335594852,-1368.44652684,-1265.349935685 +gdb_95978,CC1CC[NH2+]C1C([O-])=O,2.30341,1.5419,1.09516,5.2246,74.16,-0.2394,0.0224,0.2618,1155.1475,0.173001,-440.334906,-440.326312,-440.325368,-440.368705,32.578,-1906.5304742681,-1918.9124818561,-1930.174385879,-1771.235141305 +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_91321,CC1CC2CC(C)(O)C12,2.46563,1.51778,1.18539,1.374,85.28,-0.249,0.0677,0.3167,1171.6492,0.20494,-388.270178,-388.260844,-388.2599,-388.304027,36.902,-2150.8504759091,-2165.4350400871,-2178.475932125,-1996.0942063291 +gdb_113749,OCC1NC1C(O)C#C,3.57022,0.86592,0.76518,3.153,74.73,-0.2524,0.0227,0.2751,1477.0637,0.145484,-439.003127,-438.993134,-438.99219,-439.039125,35.852,-1698.6787856711,-1708.4058026801,-1718.481714693,-1578.1343067711 +gdb_88725,OC1CC1C1OC1C#N,3.50835,1.0052,0.84903,4.5452,70.48,-0.2768,0.0008,0.2777,1313.6512,0.122944,-437.847293,-437.838693,-437.837749,-437.881351,31.28,-1601.2341680791,-1610.0581996371,-1618.94811964,-1492.8432834911 +gdb_24204,C1C2OC1C1=C2NC=C1,4.18542,1.55905,1.3551,2.6315,74.73,-0.1887,0.0363,0.2249,940.1753,0.127994,-400.714347,-400.708058,-400.707114,-400.745082,25.961,-1654.485209328,-1664.760041694,-1673.649961697,-1544.2651360051 +gdb_97105,CN=C1OCC11CN1C,2.541,1.36651,1.03569,0.9293,80.44,-0.237,0.0164,0.2534,1222.6402,0.158147,-419.166656,-419.157364,-419.15642,-419.201006,33.355,-1789.023766437,-1800.079219999,-1810.748128017,-1660.707588572 +gdb_41502,C1OC2C=CC=CC=C12,3.1884,1.61422,1.13281,1.469,84.03,-0.2152,-0.0419,0.1733,1049.5574,0.137987,-384.681521,-384.674539,-384.673595,-384.712771,27.931,-1782.490770238,-1793.2199191201,-1802.702835128,-1666.216490083 +gdb_89781,OC1CC2(CO2)C1C#N,2.4758,1.50675,1.08254,4.4055,69.13,-0.2788,0.0144,0.2932,1099.8447,0.123352,-437.858225,-437.849955,-437.849011,-437.891373,30.786,-1608.0940964671,-1617.125205995,-1626.015125998,-1499.132178689 +gdb_62388,CC1(C#N)C2CC1CC2,2.42797,1.80219,1.34315,3.9596,82.04,-0.295,0.0297,0.3247,1028.7756,0.173327,-366.025219,-366.01731,-366.016366,-366.057168,31.726,-1985.550800111,-1998.3639063821,-2009.625810405,-1849.606622842 +gdb_54929,C#CC1CN(C1)C(=O)N,4.81553,0.87583,0.789,3.3016,76.7,-0.2395,0.0335,0.273,1412.3073,0.1357,-417.995043,-417.985988,-417.985044,-418.029517,33.096,-1681.677684334,-1691.104752041,-1700.587668049,-1566.810279357 +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_83235,CN1C2CCC(C)(C)C12,2.35199,1.53561,1.31154,1.1658,88.38,-0.2135,0.0749,0.2884,1149.7271,0.217603,-368.400924,-368.391516,-368.390572,-368.434136,37.21,-2220.623829128,-2236.0505103841,-2249.684398427,-2058.730272182 +gdb_118981,CCCC1(C)COC=N1,3.11727,0.96502,0.91567,1.2835,82.65,-0.2466,0.0248,0.2714,1426.0628,0.194051,-404.376136,-404.366465,-404.36552,-404.411193,35.634,-2068.735903187,-2082.2198165791,-2094.667085103,-1921.1150384461 +gdb_80688,CC1C2NC(C=O)=NC12,3.50826,1.18402,1.14722,2.7786,76.35,-0.2261,-0.0663,0.1598,1129.9905,0.136095,-418.0156,-418.007292,-418.006348,-418.048641,30.774,-1694.577386847,-1704.4732037771,-1713.956119785,-1578.810761473 +gdb_44347,O=C1CC2C3CC(=C1)N23,3.85612,1.54639,1.26505,4.1996,76.39,-0.235,-0.058,0.1771,969.3102,0.125744,-400.687871,-400.681209,-400.680264,-400.718913,26.82,-1637.871281044,-1647.9120525531,-1656.801345047,-1527.843852984 +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_24269,C1C2OC3=C(NC=C3)C12,4.01365,1.60679,1.25273,2.7911,74.87,-0.1774,0.0422,0.2197,968.2665,0.127539,-400.750733,-400.744208,-400.743264,-400.781363,27.012,-1677.3177518021,-1687.444492044,-1696.334412047,-1567.031790034 +gdb_83357,CC12CCC(CO1)C2O,2.16442,1.92363,1.5539,1.4276,76.51,-0.2404,0.0729,0.3133,996.7382,0.18448,-424.246519,-424.238494,-424.23755,-424.278324,32.848,-1999.671007629,-2013.2992480911,-2025.154148119,-1856.7470477531 +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_118279,COCC(O)CCC#C,2.71017,0.70117,0.58167,2.1067,82.26,-0.2542,0.0603,0.3145,1913.8374,0.178726,-424.179051,-424.167925,-424.166981,-424.216293,39.095,-1957.3342304171,-1969.01656547,-1980.871465498,-1817.822036974 +gdb_79429,CN1C2C3OC2(C=O)C13,2.88564,1.57304,1.16086,3.486,70.53,-0.2347,-0.0462,0.1885,1040.4296,0.121515,-437.759046,-437.751233,-437.750289,-437.791627,29.25,-1545.8583813561,-1555.176262497,-1564.0661825,-1436.540665975 +gdb_68319,CC12CN(C1)C2CC#N,2.95449,1.20825,1.01046,3.0506,79.97,-0.2436,0.0298,0.2734,1217.7652,0.159822,-382.010627,-382.002156,-382.001212,-382.044269,32.005,-1827.790017439,-1839.3612833991,-1850.030191417,-1699.285586874 +gdb_25457,c1c(n(cn1)C=O)C#N,2.28291,1.73341,0.98528,1.1883,70.0,-0.2747,-0.0873,0.1874,1072.0954,0.079331,-431.731366,-431.724175,-431.723231,-431.76352,25.4,-1368.299062225,-1374.4524154791,-1380.970351462,-1285.095133879 +gdb_14306,CC1C2CC(O)CN12,2.98977,1.98452,1.75493,1.2832,70.26,-0.214,0.0685,0.2824,862.2535,0.166948,-365.040577,-365.032979,-365.032035,-365.072067,29.772,-1762.360281518,-1774.4787353261,-1785.148270853,-1634.9991723511 +gdb_79120,CC1C2C3OC(=O)C2C13,5.22259,1.20832,1.11823,4.6303,71.96,-0.2628,0.0042,0.267,1094.5088,0.137558,-421.821878,-421.814967,-421.814023,-421.85307,27.586,-1733.8901981881,-1744.6632727001,-1754.1461887081,-1617.323498839 +gdb_20174,C1C=CC2C3OC1C23,3.51069,2.76258,2.035,1.5583,68.19,-0.2178,0.0211,0.2389,707.8569,0.133204,-346.573242,-346.56758,-346.566636,-346.602615,23.786,-1618.392774175,-1629.0610546841,-1637.951602196,-1510.0677780321 +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_87985,CC1(O)COC11CC1O,2.22056,1.61015,1.32803,2.1705,70.95,-0.2348,0.0516,0.2864,1061.3537,0.156773,-460.119169,-460.110051,-460.109107,-460.152851,35.014,-1783.4245036301,-1794.589143758,-1805.258051776,-1654.793316247 +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_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_103479,COC1(C)C2OCC12O,2.31089,1.68773,1.21928,1.5097,71.63,-0.2202,0.0584,0.2786,1083.309,0.156307,-460.09671,-460.087335,-460.086391,-460.130317,34.963,-1769.3312789991,-1780.334649314,-1791.003557332,-1640.6530284411 +gdb_53438,CC#CC1OCCC1O,2.45157,1.12751,0.93258,1.9158,79.34,-0.248,0.0339,0.2818,1351.6286,0.158384,-423.002813,-422.993045,-422.992101,-423.039637,34.134,-1847.0859191891,-1857.843305976,-1868.512213994,-1720.6823887561 +gdb_70100,CC12OC1C=CC21CC1,2.45435,1.89752,1.33124,1.8956,80.52,-0.2323,0.0037,0.2359,1013.9646,0.159174,-385.870655,-385.862813,-385.861869,-385.902447,31.722,-1900.83143753,-1912.79803416,-1923.466942178,-1771.526305481 +gdb_29515,Cc1coc2c1COC2,3.13393,1.50412,1.03608,1.6709,75.17,-0.2126,0.0195,0.2321,1123.7158,0.137315,-421.844633,-421.836827,-421.835883,-421.877209,28.857,-1748.1691654831,-1758.3806194401,-1767.863535448,-1632.47093859 +gdb_103149,CCC1(C)C(O)CC1=O,1.88671,1.53327,1.17998,2.8389,78.79,-0.2334,-0.018,0.2155,1192.4223,0.179443,-424.239072,-424.228796,-424.227852,-424.274099,37.822,-1994.9979481061,-2007.2136658091,-2019.068565837,-1854.095822228 +gdb_112973,CCC1CC(O1)C1CN1,3.86948,0.91222,0.8295,2.1061,82.35,-0.2394,0.0733,0.3128,1487.9532,0.194522,-404.311896,-404.30253,-404.301585,-404.346968,34.501,-2028.4247250271,-2042.1000286641,-2054.547297188,-1880.8132729211 +gdb_13138,CCCC1OCC1C,3.80224,1.11215,0.94559,1.6664,78.64,-0.2393,0.0859,0.3252,1329.7215,0.199475,-350.198107,-350.188641,-350.187697,-350.233129,33.874,-2009.473325718,-2023.0858784551,-2035.534401997,-1864.5802426001 +gdb_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_88873,CN1CC1C1CCCO1,3.47244,1.09251,0.96002,2.3061,82.65,-0.2164,0.0765,0.2929,1323.1426,0.195294,-404.320133,-404.311016,-404.310072,-404.355235,33.626,-2033.59351666,-2047.4250700381,-2059.872966071,-1886.000889824 +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_57526,CC1(CC1)CC(C)(C)O,2.64216,1.06941,0.99239,1.4237,88.85,-0.254,0.0619,0.3159,1396.2126,0.2259,-389.490322,-389.479399,-389.478455,-389.52558,42.257,-2288.650197291,-2304.014755156,-2318.241639204,-2121.40712612 +gdb_76591,CC1C(C#CC=O)N1C,2.99925,0.82238,0.80484,2.791,87.87,-0.2367,-0.0631,0.1736,1516.2295,0.144741,-401.89623,-401.886199,-401.885254,-401.93212,34.666,-1768.2758088611,-1777.9796080371,-1788.054892541,-1647.9195826611 +gdb_127489,Cn1c(nc(n1)N)C#N,3.2618,1.32252,0.94736,3.8149,73.44,-0.2321,-0.051,0.1811,1156.486,0.102989,-429.089363,-429.081164,-429.08022,-429.122289,29.378,-1431.727671945,-1439.024974106,-1446.728902099,-1335.277028609 +gdb_78280,CN1C2C3C(O)C3(O)C12,3.39249,1.36741,1.18635,2.7748,71.88,-0.2316,0.0573,0.2888,1073.3117,0.14636,-439.002524,-438.994141,-438.993197,-439.034913,32.763,-1698.300397744,-1709.0377042431,-1719.113616256,-1575.491238863 +gdb_61315,OC(CC#N)CN1CC1,2.68742,0.92857,0.75367,3.2812,76.7,-0.2584,0.0331,0.2915,1505.6204,0.158805,-419.188875,-419.179527,-419.178582,-419.223962,33.854,-1802.966388908,-1813.986701966,-1824.654982475,-1675.112685176 +gdb_37058,C1C23CCOC12C=CC3,3.11469,1.74052,1.48029,1.503,78.56,-0.2155,0.016,0.2314,955.0956,0.161929,-385.883432,-385.876553,-385.875608,-385.914254,28.864,-1908.8491200231,-1921.4200078201,-1932.088288329,-1778.9353042441 +gdb_109524,CCN1C(C#N)C1C#N,1.99457,1.47245,1.14178,4.5374,74.61,-0.278,-0.0252,0.2528,1142.4593,0.123344,-396.919782,-396.910719,-396.909775,-396.954032,31.926,-1622.522410904,-1631.055905795,-1639.945825798,-1514.14784155 +gdb_132526,Cc1ccc(nc1O)F,3.16114,1.35284,0.95294,1.8079,71.6,-0.2292,-0.0187,0.2105,1144.8766,0.113031,-461.997473,-461.989815,-461.988871,-462.02973,29.035,-1598.9136397971,-1607.4402320891,-1615.7371560871,-1496.165316137 +gdb_89749,CC1OC2(CC2)C11CN1,2.29046,1.65294,1.17854,1.9128,79.66,-0.2247,0.0684,0.2931,1128.7338,0.169894,-403.088592,-403.079919,-403.078975,-403.121806,33.594,-1888.6420752051,-1900.9751370911,-1912.237041114,-1753.235673149 +gdb_78148,CC1C2N1C(=N)NC2=O,2.17906,1.78978,1.05784,1.4895,72.87,-0.258,-0.0201,0.2379,1108.0359,0.125686,-434.098691,-434.090971,-434.090027,-434.13091,29.459,-1598.113565822,-1607.4891777911,-1616.379097794,-1488.208502017 +gdb_53107,CC#CC1C(C=O)N1C,2.42081,1.14208,1.00189,1.2849,84.31,-0.2281,-0.0364,0.1917,1304.1983,0.144216,-401.89843,-401.888213,-401.887268,-401.934881,34.916,-1769.6563286611,-1779.2434111631,-1789.318695667,-1649.6521350101 +gdb_58358,CC(C)N(C=O)C1CC1,1.75625,1.43027,1.03249,3.92,84.02,-0.2245,0.0307,0.2552,1314.241,0.192958,-404.357263,-404.347162,-404.346218,-404.392804,37.218,-2056.89292583,-2070.1070103521,-2082.554906385,-1909.575775445 +gdb_107064,COC12CC1C(C)CC2,3.69386,1.08921,0.96646,0.9352,85.69,-0.242,0.0873,0.3294,1338.3808,0.205929,-388.288809,-388.279545,-388.278601,-388.322426,35.898,-2162.5415960881,-2177.1700858961,-2190.210977934,-2007.63974442 +gdb_15252,CCC1C(O)C1C=O,3.22624,1.30105,1.10836,2.8409,70.15,-0.2408,-0.0183,0.2225,1128.6634,0.151868,-384.934145,-384.925184,-384.92424,-384.968095,32.033,-1707.8441821251,-1718.218788422,-1728.295327944,-1588.764309231 +gdb_50229,O=CC1CC2C3CC3N12,3.00178,1.56945,1.35871,1.7851,74.43,-0.2231,-0.0275,0.1956,989.8653,0.14785,-401.876806,-401.8694,-401.868456,-401.908797,29.027,-1756.0870740451,-1767.4380843461,-1777.513996359,-1633.284190254 +gdb_54914,CC1([NH3+])CC(C1)C([O-])=O,3.4657,1.11568,0.98613,6.8572,75.55,-0.2363,0.0326,0.2689,1252.0634,0.171345,-440.319576,-440.31074,-440.309796,-440.352782,34.309,-1896.9107612981,-1909.1409117081,-1920.4028157311,-1761.2433154981 +gdb_97657,CC1OC1(C)C#CCO,4.22065,0.66125,0.62261,2.5017,83.5,-0.2458,0.0255,0.2713,1841.3698,0.155119,-422.974087,-422.96329,-422.962346,-423.011451,37.315,-1829.0600956551,-1839.1717756811,-1849.840683699,-1702.9954200821 +gdb_1436,CCC(=O)CC#N,8.78603,1.31135,1.16546,5.6727,58.49,-0.2718,-0.0345,0.2373,976.7854,0.111155,-324.614082,-324.60597,-324.605025,-324.648331,26.819,-1399.264121339,-1406.616644292,-1414.321199794,-1309.503351452 +gdb_121954,CC(CC#C)OCCO,2.17444,0.93214,0.73161,2.1059,81.04,-0.2588,0.0514,0.3102,1609.2024,0.178894,-424.183375,-424.172429,-424.171484,-424.220889,38.919,-1960.0475793331,-1971.8428660061,-1983.6971385251,-1820.7060683381 +gdb_121079,OCCC1COC(=N)C1,5.46331,0.71048,0.64988,3.777,77.14,-0.2552,0.0315,0.2868,1685.7716,0.171653,-440.303153,-440.293921,-440.292977,-440.337908,33.579,-1886.6051809911,-1898.5868378371,-1909.84874186,-1751.909746632 +gdb_14982,OCC1CCN=CO1,4.53949,1.45955,1.1651,1.1957,64.97,-0.2512,0.0209,0.2721,1006.8511,0.144055,-401.010248,-401.002764,-401.001819,-401.042214,27.843,-1606.9953282081,-1617.4075850451,-1626.890501053,-1493.047851425 +gdb_122090,CCOCC(NC)C#N,1.98167,1.08302,0.826,3.7942,80.25,-0.2371,0.03,0.2671,1511.026,0.18079,-420.397634,-420.386634,-420.38569,-420.435348,37.633,-1933.621920325,-1945.3826940031,-1957.237594031,-1794.0457209641 +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_58461,CC(O)C1(C)CC(C)C1,2.72196,0.98081,0.97623,1.469,88.71,-0.2524,0.0695,0.3219,1445.4853,0.226888,-389.492508,-389.481776,-389.480831,-389.527729,41.077,-2290.021931965,-2305.5063440491,-2319.732600588,-2122.755642961 +gdb_17851,C1CC2(C1)C1CCC21,4.61634,1.57751,1.48565,0.1396,78.8,-0.2405,0.0925,0.3331,948.7305,0.178643,-311.827701,-311.820494,-311.819549,-311.85917,28.589,-1914.058699741,-1927.3123173301,-1938.574221353,-1780.5630625901 +gdb_62554,CC1(C)C2(C)CCC12C,1.76195,1.55535,1.55107,0.2538,93.59,-0.2303,0.0817,0.312,1181.1504,0.22712,-352.345265,-352.334817,-352.333872,-352.379432,40.461,-2334.301477041,-2349.9647291901,-2364.190985729,-2166.6298172231 +gdb_16119,N#CC12CC1OCC2,4.45893,1.65637,1.45627,3.7852,65.49,-0.2551,0.0284,0.2834,864.0104,0.120769,-362.665786,-362.659123,-362.658179,-362.69655,25.473,-1527.8607957271,-1537.0117594741,-1545.309310981,-1426.78603857 +gdb_71972,CC12CN3CC1(C#C)C23,2.8017,1.66248,1.2047,1.415,83.71,-0.2223,0.0335,0.2558,1051.2221,0.146987,-364.708241,-364.700219,-364.699275,-364.740334,31.827,-1786.986872223,-1797.9519644891,-1808.027876502,-1664.504018022 +gdb_127452,Cn1c(cc(n1)C=O)N,3.77145,1.10984,0.86371,6.6378,77.03,-0.2226,-0.0378,0.1848,1279.6528,0.124824,-434.094419,-434.085667,-434.084723,-434.128011,31.259,-1595.432847374,-1604.160870055,-1613.050790058,-1486.389353426 +gdb_11387,COC1OC(=O)C=C1,4.56923,1.5563,1.23156,3.9421,60.23,-0.2728,-0.0534,0.2194,944.5938,0.107045,-419.713954,-419.70676,-419.705815,-419.745814,25.668,-1433.6817349711,-1441.610311186,-1449.314239179,-1339.776268139 +gdb_3382,O=CC1C2CCN12,4.73811,2.71453,2.31044,1.8446,58.4,-0.2445,-0.0377,0.2067,617.1312,0.113849,-324.530103,-324.523969,-324.523025,-324.56007,22.571,-1346.566543028,-1355.160278783,-1362.865461794,-1254.118779603 +gdb_74293,CC1=CC(N)(CC1)C#N,2.66312,1.16316,1.10302,4.7757,82.87,-0.2462,-0.0024,0.2438,1233.8092,0.159659,-382.099293,-382.09009,-382.089146,-382.13315,34.446,-1883.428730433,-1894.540659805,-1905.209567823,-1755.059214303 +gdb_130206,c1c(c(n[nH]1)N)N2CC2,3.02359,1.44424,1.02931,1.7786,75.63,-0.1865,0.0374,0.2239,1131.6878,0.138365,-414.16841,-414.160191,-414.159247,-414.201443,31.029,-1629.591927298,-1639.54296502,-1649.025881028,-1513.460091686 +gdb_29159,NC1=COC(=N)C(O)=C1,3.20874,1.39707,0.9747,3.2333,75.75,-0.1888,-0.032,0.1569,1134.3868,0.114186,-453.978386,-453.970688,-453.969743,-454.010263,30.273,-1534.892034072,-1543.392898495,-1551.689194984,-1431.509926322 +gdb_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_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_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_42790,O=C1C2CC1C(=O)CO2,2.47369,1.72292,1.42236,3.1664,66.18,-0.2487,-0.0544,0.1943,942.9677,0.112649,-457.770165,-457.762874,-457.761929,-457.802339,27.42,-1565.1065924221,-1573.863480517,-1582.159777006,-1462.271045011 +gdb_118013,COCC(C)C(C)C#C,3.33281,0.80222,0.67824,1.4273,89.27,-0.2542,0.055,0.3091,1711.3169,0.201899,-388.251908,-388.240458,-388.239513,-388.288857,40.983,-2139.3858864791,-2152.6426416131,-2165.682906142,-1986.5748947991 +gdb_88572,CC1NC1C1=CCCC1,3.29442,1.00559,0.96354,1.305,89.96,-0.2165,0.026,0.2425,1375.4162,0.195602,-367.207394,-367.198381,-367.197437,-367.24166,34.122,-2099.524632272,-2113.422074095,-2125.869970128,-1951.663431584 +gdb_56808,CC(C#C)C1C(C)C1O,2.25961,1.31803,0.97896,1.2597,84.58,-0.251,0.0488,0.2997,1292.6122,0.179791,-387.042715,-387.032372,-387.031428,-387.07786,38.551,-2008.4580161561,-2020.6323182651,-2032.487218293,-1867.8859600121 +gdb_25454,C#Cc1nccn1C=O,2.29191,1.75217,0.99301,0.9808,77.1,-0.2423,-0.0677,0.1747,1088.1538,0.08952,-415.628908,-415.6214,-415.620456,-415.661124,27.541,-1452.6099164471,-1459.453529601,-1466.564461589,-1363.067519692 +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_92866,CN1CC=CC(=O)C1=N,2.37593,1.82231,1.04699,5.1239,79.05,-0.2238,-0.0722,0.1515,1105.3091,0.137285,-418.043088,-418.034732,-418.033788,-418.076495,30.441,-1711.8263542391,-1721.6920507371,-1731.174966745,-1596.2893971591 +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_8349,O=CCC12CC(C1)O2,5.17624,1.29003,1.25676,2.9518,65.57,-0.2431,-0.026,0.2171,991.0781,0.128982,-383.679348,-383.671991,-383.671047,-383.711961,26.969,-1548.2993913661,-1557.9034166111,-1566.793964123,-1441.751500711 +gdb_4733,c1c(nc(o1)C#N)N,6.85909,1.38347,1.15256,5.5698,62.84,-0.2308,-0.06,0.1709,934.526,0.073831,-393.615452,-393.608849,-393.607905,-393.646206,24.063,-1199.410034947,-1205.04318324,-1210.968750727,-1124.454712406 +gdb_5361,c1c(cncn1)C=O,5.5809,1.61137,1.25035,1.601,63.77,-0.269,-0.0872,0.1818,874.8874,0.086076,-377.580268,-377.574108,-377.573164,-377.610836,22.017,-1325.935929635,-1332.736244668,-1339.25480816,-1244.486516453 +gdb_102140,CC(=O)C(CO)CC#N,2.66384,1.05104,0.8352,3.352,73.23,-0.2626,-0.0363,0.2263,1373.0563,0.144977,-439.117143,-439.106939,-439.105994,-439.15321,35.427,-1770.2248518151,-1779.819464425,-1789.894748929,-1649.723671036 +gdb_46839,O=C1CCC2CC1C=C2,2.68314,1.75355,1.44677,2.9921,78.76,-0.2231,-0.0173,0.2058,971.7583,0.162623,-385.932152,-385.925118,-385.924174,-385.963459,28.912,-1939.421358503,-1951.894982405,-1962.563890423,-1809.811884589 +gdb_93221,CC1CC(O)C(=O)CN1,2.68693,1.30242,0.9487,2.2831,75.69,-0.2258,-0.0292,0.1966,1255.3348,0.171771,-440.310645,-440.301856,-440.300912,-440.343898,33.91,-1891.3064784191,-1903.566121752,-1914.828025775,-1755.6685255421 +gdb_132714,C#Cc1ccc(cn1)F,5.85506,0.99484,0.85035,1.9079,78.35,-0.2432,-0.0456,0.1977,1225.0001,0.089223,-423.596722,-423.589596,-423.588652,-423.6284,27.23,-1484.457253215,-1491.541202316,-1498.652134304,-1394.972587288 +gdb_32298,CNc1cncoc1=O,2.80768,1.52538,0.99513,2.6581,74.24,-0.2098,-0.0443,0.1655,1126.0029,0.113593,-454.001446,-453.993362,-453.992418,-454.034508,29.205,-1549.362391612,-1557.621037561,-1565.917961559,-1446.723882027 +gdb_96588,CC1CCOCCCO1,2.29045,1.4405,1.0214,1.1054,82.09,-0.2391,0.0793,0.3184,1260.4159,0.20704,-425.419927,-425.410886,-425.409942,-425.453438,35.187,-2108.143468387,-2122.911265193,-2135.952157231,-1952.919077093 +gdb_11623,CC(O)CCC1CC1,5.24198,0.81883,0.74838,1.4368,78.97,-0.2571,0.0741,0.3311,1572.3766,0.19899,-350.197461,-350.187844,-350.186899,-350.232341,35.365,-2009.067954904,-2022.585753782,-2035.033649815,-1864.085765508 +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_87830,CC1NC11CC2OC12C,2.81683,1.34965,1.15561,1.3598,79.51,-0.2379,0.0691,0.307,1165.5208,0.169336,-403.091974,-403.083043,-403.082099,-403.125249,34.178,-1890.764310643,-1902.935475207,-1914.19737923,-1755.396186636 +gdb_99225,CNC(=[NH2+])OCC([O-])=O,4.79499,0.70896,0.6226,16.7378,72.04,-0.1667,-0.0277,0.1391,1721.2892,0.13283,-492.271777,-492.261109,-492.260165,-492.309476,35.943,-1581.979054414,-1590.392695086,-1599.875611094,-1468.623318618 +gdb_46252,N=C1OCC11CN2CC12,3.18163,1.47857,1.22388,1.5241,72.51,-0.243,0.0133,0.2563,1031.5869,0.137354,-417.950238,-417.942891,-417.941947,-417.982227,28.408,-1653.5621435891,-1664.060996668,-1673.543912676,-1537.135378747 +gdb_106327,COC12CC(C)C1C2O,2.86821,1.22823,1.05427,1.7797,79.2,-0.2308,0.0661,0.2969,1248.0508,0.180654,-424.180583,-424.170891,-424.169947,-424.21479,36.239,-1958.2955742051,-1970.8777571641,-1982.732657192,-1816.8788909471 +gdb_45605,O=C1OC2COCOC12,2.70078,1.76905,1.4569,4.2579,60.39,-0.2592,-0.0006,0.2586,913.8245,0.114081,-494.911507,-494.904465,-494.903521,-494.943548,26.133,-1517.1241167371,-1526.0366270641,-1534.3335510621,-1413.949086957 +gdb_24429,c1[nH]c2c(n1)NCCC2,3.40003,1.57799,1.12331,3.5191,78.06,-0.1761,0.0393,0.2154,1062.3401,0.15286,-398.178629,-398.171491,-398.170546,-398.209997,28.738,-1784.608613113,-1796.1271683171,-1806.202452821,-1661.054601049 +gdb_131475,OC1C=CN2N=CN=C12,3.40289,1.70341,1.19154,2.8634,68.47,-0.2427,-0.0482,0.1945,959.5141,0.103955,-432.878167,-432.871462,-432.870518,-432.909394,25.571,-1460.07539102,-1468.3108191361,-1476.014747129,-1362.9188000591 +gdb_100945,CCC(O)C(CO)OC,2.45264,1.03668,0.86618,2.228,78.73,-0.2501,0.07,0.3201,1475.2975,0.203938,-462.55217,-462.541274,-462.54033,-462.588173,39.611,-2054.4512883111,-2068.054428413,-2081.095320451,-1900.5346257731 +gdb_85407,CC1NC(=O)CC(C)=C1,1.8697,1.65546,0.93247,3.7323,83.46,-0.2363,0.0162,0.2525,1289.8845,0.171304,-403.212423,-403.20326,-403.202316,-403.246655,34.327,-1966.347142184,-1978.37272466,-1989.634628683,-1831.57954429 +gdb_57629,CC(C)(CN1CC1)C#N,3.04307,0.96178,0.92774,4.0112,83.62,-0.2499,0.0407,0.2906,1386.31,0.181219,-383.259315,-383.249365,-383.24842,-383.294104,36.741,-1983.501355717,-1995.9216413541,-2007.775913873,-1842.345716203 +gdb_26015,c1c[nH]cc1NC(=O)N,5.0145,0.97804,0.81918,2.4349,73.6,-0.1853,0.0433,0.2287,1329.3512,0.1267,-434.140221,-434.131914,-434.13097,-434.173447,31.546,-1624.174014592,-1633.181278778,-1642.071198781,-1514.90085235 +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_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_68187,CC12CC(C1)C(C)(C)O2,2.76993,1.3946,1.38306,1.2779,85.45,-0.2319,0.0894,0.3212,1129.7953,0.204915,-388.290974,-388.281921,-388.280977,-388.323761,36.601,-2163.9001530731,-2178.6610472801,-2191.701939318,-2008.4774689351 +gdb_111804,CCC1C2COC1CO2,2.90588,1.33628,1.27498,1.4681,76.94,-0.241,0.0796,0.3206,1127.3077,0.184661,-424.228981,-424.221,-424.220056,-424.261605,31.411,-1988.665754787,-2002.3216056451,-2014.176505673,-1846.255724782 +gdb_25410,c1coc(=O)c(n1)C=O,2.88506,1.56974,1.01661,4.2492,68.01,-0.2601,-0.119,0.1411,1047.9845,0.077178,-472.664475,-472.657272,-472.656328,-472.696813,25.66,-1350.523614782,-1356.669437928,-1363.187373911,-1267.5393145861 +gdb_88329,CC1OC1C(=N)NC=O,3.13507,1.02945,0.95433,3.7364,71.54,-0.2569,-0.0301,0.2268,1283.6074,0.135345,-455.159603,-455.150635,-455.149691,-455.193856,32.117,-1648.2647126111,-1657.7457460921,-1667.2286621001,-1533.0026044731 +gdb_115756,COC1COC1CC#C,3.52898,0.93269,0.78438,2.907,78.58,-0.2455,0.0539,0.2994,1467.8966,0.156476,-422.956769,-422.946965,-422.946021,-422.992535,34.579,-1818.1928947931,-1828.927691256,-1839.596599274,-1691.125459838 +gdb_54475,CC(=O)C12CC1N=CN2,3.17484,1.46398,1.15629,3.7974,74.45,-0.2281,-0.0221,0.2059,1063.0562,0.135597,-418.024213,-418.015859,-418.014914,-418.057228,31.295,-1699.982121864,-1709.84907338,-1719.331361879,-1584.1991812561 +gdb_7784,CC1CCCC(=O)N1,3.06175,1.81441,1.21576,3.9383,72.4,-0.2337,0.0336,0.2673,1014.2542,0.167699,-365.124863,-365.117052,-365.116108,-365.157009,29.904,-1815.2505050921,-1827.2352994831,-1837.90483501,-1688.3010418291 +gdb_93832,CC1CCC(C)C(O)C1,2.26362,1.28922,0.98676,1.3925,88.24,-0.2575,0.0739,0.3314,1346.2185,0.229944,-389.522535,-389.512745,-389.5118,-389.556307,38.649,-2308.8641447081,-2324.9396702701,-2339.165926809,-2140.6885951631 +gdb_93925,CC1CCC(O1)C(C)=O,3.28285,1.08913,0.93995,2.9951,79.25,-0.2299,-0.0091,0.2208,1345.0481,0.181184,-424.262309,-424.252585,-424.251641,-424.297759,35.143,-2009.5793747391,-2022.1414774101,-2033.996377438,-1868.942685168 +gdb_6599,OC12CC(C1)(C2)C=O,5.49273,1.33977,1.30551,3.4648,66.87,-0.2512,-0.0279,0.2233,951.3944,0.129772,-383.699312,-383.691976,-383.691032,-383.730977,27.855,-1560.8269810421,-1570.4441839761,-1579.334731488,-1453.684211855 +gdb_6608,CC1(CC2(C1)CC2)C,4.04266,1.40623,1.29741,0.1467,82.61,-0.2598,0.0851,0.3449,1077.7607,0.199363,-313.056338,-313.04773,-313.046786,-313.088973,33.983,-2057.18785506,-2071.3394380281,-2083.78796157,-1911.0529316311 +gdb_92111,CC1OC2CC3(O)C2C13,2.7457,1.63309,1.37456,1.6056,74.29,-0.2346,0.0736,0.3081,1009.8734,0.159864,-422.998281,-422.990639,-422.989695,-423.029892,31.214,-1844.2420484011,-1856.333519322,-1867.00242734,-1714.5673135511 +gdb_88996,CC1CN1CC1CCC1,4.10341,0.79824,0.73379,1.059,90.53,-0.2196,0.0904,0.31,1662.39,0.217449,-368.372929,-368.363277,-368.362333,-368.408177,36.291,-2203.056714673,-2218.330283733,-2231.964171776,-2042.440766051 +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_92717,CC1=CCC(O)C1C=O,2.07194,1.77531,1.10503,2.6204,77.79,-0.2378,-0.0203,0.2174,1130.3703,0.157935,-423.051153,-423.042076,-423.041132,-423.085115,33.66,-1877.4197042491,-1888.6106997551,-1899.279607773,-1749.220243058 +gdb_131947,Cc1c(cno1)N(=O)=O,2.80192,1.60291,1.02604,2.1401,64.6,-0.2912,-0.0891,0.2021,1053.3433,0.088281,-489.801414,-489.793703,-489.792759,-489.834711,26.787,-1287.5072784751,-1294.222252284,-1301.3331842721,-1198.1311716051 +gdb_132660,c1c(cnc(c1F)N)F,3.14676,1.32644,0.93378,1.6668,65.46,-0.2151,-0.0265,0.1886,1107.5823,0.089354,-502.053196,-502.04603,-502.045086,-502.084729,27.812,-1388.716322558,-1395.773916281,-1402.8848482691,-1298.663760986 +gdb_16657,OC1CN2CC2C1=O,2.91547,2.37909,1.7219,1.0079,61.05,-0.2423,-0.0361,0.2062,781.4147,0.119883,-399.78706,-399.780252,-399.779308,-399.817984,26.071,-1467.28546943,-1476.344816863,-1484.64236837,-1366.0550900411 +gdb_56423,CC(C#N)C#CCC=O,3.82878,0.59571,0.54502,2.6533,79.53,-0.2628,-0.0392,0.2236,1951.8573,0.121089,-400.742135,-400.731985,-400.731041,-400.78024,33.757,-1671.9224294201,-1679.7744495371,-1688.66436954,-1566.327097427 +gdb_55520,C(=N)(C(=O)NC(=N)N)N,3.55852,1.02631,0.79832,4.5867,71.48,-0.2265,-0.0464,0.1801,1359.1866,0.125354,-467.44612,-467.436752,-467.435807,-467.480722,34.303,-1518.577427581,-1526.9176497,-1535.806942194,-1409.551503885 +gdb_11698,O=CC12CC1C(=O)N2,4.05171,1.70549,1.37221,3.4319,60.91,-0.2577,-0.0478,0.2099,861.0392,0.094411,-398.596024,-398.588956,-398.588012,-398.627588,25.663,-1347.7512800201,-1354.8703696251,-1361.981929122,-1260.293468163 +gdb_55326,NC(=O)C1CCC1C#C,2.01751,1.69174,1.0816,2.9322,77.9,-0.245,0.0166,0.2617,1141.6101,0.147094,-401.940043,-401.930993,-401.930049,-401.974593,33.978,-1795.768860678,-1806.088246183,-1816.164158196,-1674.571772418 +gdb_110626,CC12C(CO)C1C1OC21,2.42252,1.41972,1.08936,2.8345,74.74,-0.2251,0.0562,0.2814,1169.3668,0.157379,-422.934227,-422.925482,-422.924538,-422.967802,33.371,-1804.0475869151,-1815.446915409,-1826.115823427,-1675.605279741 +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_98097,CNC(=O)C(=O)C1CO1,4.35427,0.90762,0.79455,2.3551,68.72,-0.2457,-0.0761,0.1696,1419.6707,0.122633,-475.037985,-475.028608,-475.027664,-475.073541,31.803,-1584.219261544,-1592.5550911001,-1601.445011103,-1476.512361766 +gdb_114881,COC1CC2CCC=C12,3.95615,1.06492,0.91159,1.1563,86.77,-0.2226,0.0203,0.2429,1348.7183,0.183238,-387.064397,-387.055857,-387.054913,-387.097812,32.575,-2022.063666294,-2035.36936713,-2047.224267158,-1880.40601958 +gdb_35962,C#CC1CCCOCO1,3.19465,1.19103,0.92755,1.9649,77.85,-0.2566,0.0374,0.294,1258.9197,0.159524,-422.984131,-422.975506,-422.974562,-423.017913,32.494,-1835.3627960511,-1846.8374256251,-1857.506333643,-1707.0503832401 +gdb_42746,O=C1C2CC1(C=C2)C#C,2.79787,1.59376,1.31807,2.3506,78.13,-0.2418,-0.0053,0.2364,986.6135,0.111731,-383.442616,-383.43517,-383.434226,-383.474343,29.349,-1632.918352507,-1641.5792317251,-1649.876155723,-1530.314355917 +gdb_88490,CC1NC1C1(CO1)C#C,2.52823,1.29695,1.13647,2.5045,78.61,-0.2493,0.0242,0.2736,1171.8426,0.145459,-401.861507,-401.852432,-401.851488,-401.895415,34.032,-1746.4868138541,-1756.7905116341,-1766.866423647,-1624.8868648161 +gdb_130426,c1nc(n(n1)C=O)CN,2.08585,1.79321,1.00918,4.7287,69.35,-0.2649,-0.0565,0.2084,1117.6099,0.114815,-450.154399,-450.146385,-450.145441,-450.18748,28.471,-1484.46666585,-1492.76860992,-1501.065533918,-1381.47988877 +gdb_111313,CCC1C2OC2C1(C)O,2.30997,1.35137,1.14104,1.1066,77.95,-0.2454,0.0724,0.3178,1212.629,0.180037,-424.191748,-424.182186,-424.181241,-424.225749,36.412,-1965.3017121901,-1977.965471319,-1989.819743838,-1823.755762078 +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_67833,CC12N=COC11CC2C1,2.61908,2.11969,1.65736,1.4506,74.91,-0.2489,0.0075,0.2564,886.5886,0.149132,-401.872347,-401.865496,-401.864552,-401.90305,28.68,-1753.289011414,-1764.98828921,-1775.064201223,-1629.677896031 +gdb_74711,CC1=NC2CC(C2)CO1,2.94682,1.57274,1.24199,2.039,80.76,-0.232,0.0335,0.2654,1077.6414,0.172487,-403.154022,-403.145829,-403.144884,-403.188172,31.257,-1929.699989075,-1942.3342552811,-1953.595531795,-1794.880935443 +gdb_74463,CC1=CC2(CN2)C(=O)C1,2.8693,1.37557,1.00855,4.1444,81.6,-0.2269,-0.0217,0.2053,1194.755,0.147206,-401.960129,-401.951734,-401.950789,-401.993136,31.849,-1808.373006452,-1819.103410352,-1829.178694856,-1686.2076718051 +gdb_128647,COC1=NN(C)C(=N)N1,3.59415,1.18051,0.89874,3.2901,73.54,-0.1808,0.0524,0.2331,1271.5842,0.135863,-451.331531,-451.321989,-451.321045,-451.366919,32.97,-1595.275970124,-1604.39618593,-1613.8791019381,-1480.365894535 +gdb_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_86230,CC1CC(O)C(O1)C#N,2.04058,1.47161,0.99188,3.0469,72.35,-0.2752,0.0141,0.2893,1222.3039,0.147174,-439.102662,-439.093628,-439.092684,-439.137598,32.937,-1761.1378939861,-1771.4666921261,-1781.5426041391,-1639.9270005281 +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_72025,CC12OC3OC1C1C3C21,2.89256,2.14014,1.87993,2.122,68.62,-0.261,0.0923,0.3533,822.3641,0.138099,-421.804339,-421.798211,-421.797267,-421.834453,26.238,-1722.8843178371,-1734.148731896,-1743.631647904,-1605.641163786 +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_69427,CC12CC1C(CC2)C#C,2.71815,1.26038,1.18569,0.674,87.59,-0.2525,0.056,0.3085,1189.5967,0.182767,-349.931757,-349.923041,-349.922097,-349.964676,34.733,-2075.506725297,-2088.7026120581,-2100.557512086,-1933.7938577911 +gdb_78637,CC12CC=C3C1C2C3O,3.17212,1.52882,1.18529,1.9727,82.63,-0.2162,-0.0352,0.181,1071.4467,0.158764,-385.792178,-385.78438,-385.783435,-385.823803,31.882,-1851.586413737,-1863.5806207631,-1874.248901272,-1722.1764876851 +gdb_77937,CC1C2N(C)C1C2(C)O,2.21598,1.69593,1.1013,2.066,84.74,-0.1943,0.0711,0.2654,1189.2967,0.191427,-404.263029,-404.253203,-404.252259,-404.296913,37.879,-1997.7602427241,-2011.146892221,-2023.594788254,-1849.4033099261 +gdb_7900,CC1OC(=N)C(=O)O1,3.57577,2.00266,1.37946,3.3302,56.72,-0.2839,-0.0611,0.2228,853.6139,0.095771,-435.78991,-435.78298,-435.782036,-435.821388,25.038,-1332.7406372311,-1339.9456955691,-1347.057255066,-1244.972835928 +gdb_7590,CC(C)C1(C)OC1C,2.6107,1.58457,1.39409,1.7231,78.02,-0.2531,0.082,0.3352,1077.7512,0.197232,-350.20572,-350.195698,-350.194754,-350.240192,36.877,-2014.250551735,-2027.5142094681,-2039.96273301,-1869.012338667 +gdb_19605,CC1C2C3N2C1C3=O,3.24914,2.39949,1.77352,3.1168,64.26,-0.248,-0.0152,0.2328,768.2297,0.119496,-362.622149,-362.615656,-362.614712,-362.652664,25.06,-1500.478185494,-1509.735825771,-1518.033377278,-1399.2471785961 +gdb_38599,C1C2OC3C4OC(C14)C23,3.20815,2.14986,1.83674,1.701,68.43,-0.2318,0.0714,0.3033,797.4768,0.140275,-421.790606,-421.785233,-421.784289,-421.820045,23.935,-1714.2667367401,-1726.0049200941,-1735.487836102,-1596.600014114 +gdb_33247,COCCc1cocn1,5.84661,0.68505,0.65096,1.3189,74.49,-0.2427,0.0032,0.2459,1708.5441,0.147863,-439.104946,-439.096081,-439.095136,-439.140033,30.863,-1762.5711245421,-1773.0059717031,-1783.0812562071,-1641.4549849431 +gdb_66083,OC1(CNC1C=O)C#N,2.24065,1.38975,1.11497,4.2876,66.76,-0.2526,-0.0483,0.2043,1115.1229,0.110707,-453.92331,-453.91439,-453.913445,-453.957612,31.442,-1500.3313483881,-1508.065396813,-1516.361693302,-1398.470949963 +gdb_131243,c1c([nH]c2n1ncn2)O,5.49667,1.34228,1.07883,4.7366,64.91,-0.2111,0.0317,0.2428,1007.8783,0.09239,-448.950325,-448.94346,-448.942516,-448.981423,26.052,-1356.751014098,-1363.9968605211,-1371.107792509,-1265.890848443 +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_93240,CC1COC(=N)C(C)C1,2.65628,1.2992,0.92443,3.0769,83.99,-0.2537,0.0218,0.2755,1321.3623,0.195118,-404.382829,-404.373568,-404.372624,-404.41669,35.341,-2072.9358209241,-2086.677013006,-2099.124909039,-1924.564455419 +gdb_47333,C1C(=CC(=O)CN1)C#N,3.17083,1.18761,0.88721,2.5856,76.86,-0.2399,-0.099,0.141,1220.9534,0.11445,-416.841264,-416.833469,-416.832525,-416.874011,28.687,-1585.5225977371,-1593.9632212961,-1602.260145294,-1482.942446489 +gdb_36262,N#CCN1C2C3NC2C13,5.54101,1.00326,0.97293,3.1516,73.14,-0.2395,0.0174,0.257,1196.8198,0.125119,-396.807958,-396.800806,-396.799862,-396.840161,27.424,-1552.351844488,-1562.0845090781,-1570.974429081,-1442.692764211 +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_90529,CC1NC2C(OC12)C#N,4.65207,1.06325,0.97485,4.8267,73.36,-0.2474,0.0006,0.2479,1214.5156,0.13637,-417.969196,-417.961141,-417.960197,-418.002032,30.201,-1665.4584592111,-1675.513035918,-1684.995951926,-1549.563194492 +gdb_15786,CC(CC=O)C1CC1,4.57733,1.01605,0.89167,2.8237,76.07,-0.2466,-0.0188,0.2278,1309.4587,0.17491,-349.006381,-348.997169,-348.996225,-349.041036,32.933,-1889.506155098,-1901.500989633,-1912.763521165,-1757.7537379491 +gdb_66299,CC1(OCOC1=O)C=O,2.09687,1.74472,1.4558,1.8934,61.35,-0.2631,-0.0564,0.2067,972.49,0.110497,-494.942667,-494.93414,-494.933196,-494.976218,29.859,-1536.6772971771,-1544.6579566391,-1552.9548806371,-1434.4498059871 +gdb_52976,CC#CC12NC1C1OC21,4.91182,0.90095,0.84322,3.5912,80.65,-0.2121,0.0216,0.2337,1388.496,0.122236,-400.618437,-400.61006,-400.609116,-400.653534,30.617,-1594.300821138,-1603.265414712,-1612.155334715,-1486.817942073 +gdb_97590,CCC#CC(O)C1CN1,3.33859,0.73314,0.65609,2.7251,84.82,-0.2372,0.0312,0.2684,1784.3604,0.16957,-403.090371,-403.079925,-403.078981,-403.1277,36.539,-1889.7584137161,-1900.9789021451,-1912.240806168,-1756.9342111951 +gdb_58934,CC(C)C12CC3CN1C23,3.2732,1.28244,1.17576,1.5088,85.25,-0.2317,0.0846,0.3164,1181.1161,0.194473,-367.155916,-367.147326,-367.146382,-367.189004,33.847,-2067.2217239701,-2081.3846021001,-2093.832498133,-1918.6213176801 +gdb_104116,CCC1(C)CCC(=O)O1,2.43013,1.28789,1.1274,4.2896,78.28,-0.2602,0.0183,0.2785,1223.1537,0.181946,-424.294927,-424.285623,-424.284679,-424.328921,35.17,-2030.0474633011,-2042.8731197521,-2054.72801978,-1888.4971206261 +gdb_88777,CC1OC1C1CN=CO1,3.42709,1.25837,1.08802,2.8111,72.09,-0.2514,0.0214,0.2728,1148.8769,0.147955,-439.076355,-439.067993,-439.067049,-439.11038,30.249,-1744.6300147231,-1755.380498911,-1765.456410924,-1622.8474605661 +gdb_22582,CC1=CCC(=NO)CC1,3.82837,0.98814,0.83503,0.824,85.6,-0.2329,0.015,0.248,1405.9142,0.170997,-403.138727,-403.129775,-403.128831,-403.172388,34.259,-1920.1022389201,-1932.2602257951,-1943.522129818,-1784.9763333871 +gdb_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_11159,C1CC(=O)C=C1C#N,5.65406,1.31241,1.07929,2.435,69.27,-0.2631,-0.0948,0.1684,1003.0939,0.096422,-361.517779,-361.510872,-361.509928,-361.549374,24.789,-1435.3276910781,-1442.5484371411,-1449.659996638,-1348.145355672 +gdb_59438,CC(C)C1NC1C(C)=O,2.62295,1.05803,0.93939,3.6531,84.03,-0.2387,-0.0166,0.2221,1407.872,0.19157,-404.351749,-404.341177,-404.340233,-404.387803,38.225,-2053.432841204,-2066.3513689871,-2078.79926502,-1906.4376029361 +gdb_53152,CC#CC1C2CC1C2=O,6.13071,0.78932,0.76944,3.4578,83.41,-0.2368,0.0084,0.2452,1499.7424,0.135004,-384.631278,-384.622648,-384.621704,-384.666135,31.08,-1750.9628355511,-1760.6578496011,-1770.140765609,-1636.9519803591 +gdb_19405,CC1N2CC2C11CO1,3.16412,2.13265,1.60439,2.3386,67.75,-0.2339,0.0761,0.31,848.1416,0.141762,-363.789825,-363.782599,-363.781655,-363.820974,27.941,-1605.353764664,-1615.928546332,-1625.412089849,-1491.1496367 +gdb_121124,COCC1CCC(O)C1,3.12822,0.897,0.85562,1.0226,82.36,-0.2448,0.0702,0.315,1504.3236,0.206045,-425.429541,-425.419702,-425.418758,-425.464949,36.312,-2114.176339913,-2128.443384537,-2141.484276575,-1960.142333192 +gdb_92330,CC1CC2OCC(O)C12,2.05542,1.92518,1.23076,1.0971,76.98,-0.2427,0.0579,0.3006,1084.4911,0.183644,-424.21511,-424.206616,-424.205672,-424.248137,33.269,-1979.9615774481,-1993.295516189,-2005.150416217,-1837.80443357 +gdb_27219,c1c2c(c([nH]1)N)CC=C2,3.26657,1.56672,1.07105,1.4511,83.2,-0.1793,0.0142,0.1936,1083.5507,0.139148,-380.909745,-380.902082,-380.901138,-380.941976,29.962,-1764.828274415,-1775.1294621591,-1784.612378167,-1648.809390423 +gdb_33742,N#CC12CC(O1)C1CC21,3.31993,1.57312,1.32748,4.6763,72.45,-0.2791,-0.0042,0.2749,964.3474,0.126045,-400.71045,-400.703798,-400.702854,-400.741357,27.188,-1652.039806755,-1662.0868533541,-1670.976773357,-1541.92766498 +gdb_118881,CCOC1(C)CC2OC12,2.86318,1.15116,0.99858,2.5962,78.78,-0.2467,0.0835,0.3302,1303.8937,0.179849,-424.181352,-424.171905,-424.170961,-424.21581,35.404,-1958.7781286261,-1971.5140512901,-1983.368951318,-1817.518950127 +gdb_32881,c1c(c[nH]c1CCO)N,5.09357,0.73666,0.68194,2.7279,80.29,-0.1716,0.051,0.2227,1645.0229,0.160008,-419.231375,-419.221669,-419.220725,-419.266613,35.378,-1829.635521408,-1840.4311862441,-1851.100094262,-1701.876571535 +gdb_58500,CC(O)C1(C)CC1C=O,1.91343,1.35585,1.1246,3.9928,80.62,-0.2325,-0.0084,0.2241,1241.7159,0.17955,-424.229025,-424.218747,-424.217802,-424.264003,37.983,-1988.693365183,-2000.907827868,-2012.762100387,-1847.7604913641 +gdb_132553,Cc1cnc(nc1F)O,3.17239,1.4116,0.98284,1.8424,67.15,-0.2519,-0.0366,0.2153,1109.5121,0.101635,-478.051809,-478.044284,-478.04334,-478.084107,27.805,-1484.405797477,-1492.126668213,-1499.8305962061,-1388.060575653 +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_83173,CC1C2NCC(=N)OC12,2.90281,1.43082,1.22513,3.3437,77.2,-0.2252,0.03,0.2552,1091.9785,0.161105,-419.194222,-419.18605,-419.185106,-419.227046,31.528,-1806.3216795311,-1818.0799431731,-1828.748851191,-1677.047922932 +gdb_57033,OC(C#C)C1CNC1=O,2.47131,1.36084,0.91956,2.7494,71.42,-0.2493,0.0255,0.2748,1211.9712,0.122462,-437.859179,-437.849945,-437.849001,-437.893767,33.059,-1608.6927400531,-1617.1189309051,-1626.008850908,-1500.6344352351 +gdb_114143,CCC1CC2(NC12)C#C,4.88041,0.8942,0.82552,1.2707,88.5,-0.2213,0.0324,0.2536,1447.4338,0.169981,-365.941577,-365.932457,-365.931513,-365.975316,34.919,-1933.064692333,-1945.1178852051,-1956.379789228,-1798.2437561741 +gdb_65308,CC1(NC11CCC1)C=O,2.82896,1.20247,1.06773,2.7448,81.65,-0.2536,-0.03,0.2236,1225.0123,0.169502,-403.130495,-403.121314,-403.12037,-403.164648,34.15,-1914.936584832,-1926.950872146,-1938.212776169,-1780.119413727 +gdb_31001,Cc1c(cc([nH]1)N)CO,2.41413,1.23164,0.85883,0.9538,81.89,-0.1752,0.0506,0.2258,1356.6405,0.159227,-419.23692,-419.226896,-419.225952,-419.272587,35.983,-1833.1150588131,-1843.711175787,-1854.380083805,-1705.625310301 +gdb_103096,CCC1(C)C(C)C1C#N,1.79786,1.47846,1.12375,4.1904,87.14,-0.2747,0.0337,0.3084,1260.5839,0.192458,-367.23405,-367.223537,-367.222593,-367.269181,38.507,-2116.2515121761,-2129.2076904991,-2141.655586532,-1968.9331067731 +gdb_65268,CC1(CO1)C1CCCO1,3.27917,1.13454,1.10725,1.4602,77.95,-0.248,0.0758,0.3238,1223.9315,0.182576,-424.216918,-424.208002,-424.207058,-424.251156,33.422,-1981.0961137201,-1994.1652436631,-2006.020143691,-1839.698883241 +gdb_25365,c1c(nc2n1CC2)C=O,5.88208,1.05635,0.90586,7.3954,77.91,-0.2365,-0.034,0.2025,1220.7204,0.114382,-416.821547,-416.814285,-416.813341,-416.853719,26.571,-1573.1500027841,-1581.9250886401,-1590.222012638,-1470.209033861 +gdb_53049,CC#CC12CNC1CO2,3.55809,0.9884,0.8832,2.8064,82.56,-0.224,0.0236,0.2475,1383.3571,0.146912,-401.871354,-401.862408,-401.861464,-401.906969,32.075,-1752.665894977,-1763.0505414181,-1773.126453431,-1632.1371038021 +gdb_103276,CC1CC2C1C2(O)CO,4.00668,0.97704,0.95766,2.0139,79.45,-0.2374,0.0631,0.3005,1344.2734,0.181459,-424.192281,-424.182912,-424.181968,-424.225974,36.042,-1965.6361744871,-1978.4210428531,-1990.275942881,-1823.8969516031 +gdb_38397,C1C2CC3(CC4OC34)N12,3.94797,1.3426,1.32305,0.9661,74.76,-0.2366,0.0769,0.3135,1020.0504,0.148254,-401.854887,-401.847836,-401.846892,-401.886226,28.596,-1742.3327042741,-1753.9064802701,-1763.982392283,-1619.1206846151 +gdb_8971,C#CCOC(=O)C#N,5.55922,1.03926,0.88037,4.0119,59.66,-0.2955,-0.076,0.2195,1181.0194,0.069605,-397.385085,-397.377086,-397.376141,-397.418678,26.702,-1215.7277789831,-1220.4855522211,-1226.410492199,-1142.914144659 +gdb_2898,C1CC=C(C1)C=O,6.54071,1.85036,1.48882,3.4213,65.7,-0.2473,-0.0529,0.1944,802.2208,0.126018,-308.551121,-308.544577,-308.543633,-308.581771,23.694,-1508.359698534,-1517.585335852,-1525.883514868,-1409.963149789 +gdb_115686,C[NH2+]C1COC1C([O-])=O,2.39877,1.35057,0.93744,6.5283,68.85,-0.2475,0.014,0.2615,1245.6532,0.147531,-476.217246,-476.208277,-476.207332,-476.252057,31.934,-1696.3645324791,-1706.7334911951,-1716.8087756991,-1574.819176724 +gdb_100301,COC(C)(CO)C(C)C,1.83045,1.40437,1.08554,1.9661,84.59,-0.2474,0.0716,0.3189,1322.6496,0.225815,-426.62067,-426.609132,-426.608188,-426.656761,42.996,-2233.7688876601,-2248.746899981,-2262.973784029,-2066.792507814 +gdb_3061,CCC#CC1CN1,10.21097,1.001,0.97355,1.9313,71.59,-0.2284,0.0381,0.2665,1218.5007,0.136611,-288.589622,-288.58162,-288.580676,-288.624359,27.43,-1520.2484840481,-1529.447765988,-1538.338941009,-1417.6790004531 +gdb_31152,Cc1c[nH]c(c1OC)C,1.96008,1.76746,0.99024,2.0228,83.84,-0.1879,0.0503,0.2382,1239.7005,0.169683,-403.182544,-403.172388,-403.171444,-403.217701,36.192,-1947.5978007731,-1959.000266812,-1970.262170835,-1813.410648704 +gdb_113176,C[NH2+]C1CC1(O)C([O-])=O,3.4213,1.06099,0.94212,12.6193,69.46,-0.1933,0.0032,0.1966,1277.275,0.146058,-476.18794,-476.179069,-476.178125,-476.221868,32.482,-1677.9747537251,-1688.4052083231,-1698.4811203361,-1555.875307523 +gdb_36629,C#CCOC1=NCCC1,6.11717,0.76784,0.6955,1.0453,81.04,-0.2499,0.0293,0.2792,1595.6149,0.147351,-401.931158,-401.92228,-401.921336,-401.965702,32.138,-1790.193443213,-1800.620760266,-1810.696672279,-1668.992589899 +gdb_122021,CCOCC(O)CCO,2.40746,0.67893,0.55213,0.7562,80.07,-0.255,0.0715,0.3264,2045.6896,0.202412,-462.547558,-462.535836,-462.534892,-462.585869,40.519,-2051.5572168031,-2064.642034471,-2077.682926509,-1899.0888450371 +gdb_118118,CCCC(C)C1CN1C,3.1599,0.75189,0.67708,1.2961,93.74,-0.2191,0.0828,0.3019,1826.8078,0.238723,-369.591204,-369.579923,-369.578979,-369.628065,41.194,-2339.6836217341,-2355.7120841211,-2370.531964174,-2166.7088833571 +gdb_132359,Cc1cc(nc(n1)C)F,1.9528,1.78473,0.94333,1.9618,74.54,-0.2582,-0.0321,0.2261,1193.9356,0.123422,-442.115771,-442.107308,-442.106364,-442.149766,30.189,-1660.875760984,-1669.785761275,-1678.6756812781,-1552.4804838331 +gdb_3858,c1c(c([nH]n1)O)N,4.00482,3.27501,1.81907,2.2162,51.4,-0.2101,0.0406,0.2508,641.2727,0.09295,-356.702115,-356.695943,-356.694998,-356.731808,23.1,-1157.297278448,-1164.088808355,-1170.607371847,-1077.432325491 +gdb_41979,C1OC2C3COCC1C23,2.51961,2.06872,1.64834,2.3755,73.37,-0.2223,0.0782,0.3005,903.7171,0.163008,-423.011798,-423.005087,-423.004143,-423.042713,27.552,-1852.7240875541,-1865.3997693541,-1876.068677372,-1722.61260644 +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_31192,CCc1c(cco1)C#N,2.06597,1.60425,0.95369,4.0404,78.33,-0.2418,-0.0246,0.2172,1204.4814,0.125078,-400.806644,-400.798335,-400.797391,-400.840328,30.038,-1712.4024075011,-1721.4096716871,-1730.29959169,-1604.0328582191 +gdb_82881,OC1C2CN3CC2(O)C13,2.77682,1.77209,1.40737,2.0032,70.68,-0.223,0.0634,0.2864,954.1456,0.149359,-439.016153,-439.008951,-439.008006,-439.047233,29.908,-1706.852717905,-1718.331112533,-1728.406397037,-1583.2221497431 +gdb_82061,OC1C2NC2C11COC1,2.89709,1.45152,1.25768,3.6963,70.87,-0.2419,0.0637,0.3056,1045.0518,0.148439,-439.005969,-438.998202,-438.997257,-439.038606,29.902,-1700.462166249,-1711.586018292,-1721.661302796,-1577.8086296 +gdb_15534,CC1=CCOC1C=O,2.7069,2.13119,1.40008,3.5357,67.68,-0.2286,-0.0272,0.2014,908.9344,0.128926,-383.751057,-383.743118,-383.742174,-383.783877,28.039,-1593.2974342471,-1602.536249254,-1611.426796766,-1486.8794379551 +gdb_23270,ON=C1CC2NC2C1O,2.67836,1.47176,1.07236,2.8204,70.91,-0.2435,0.0027,0.2462,1108.7805,0.136688,-455.081869,-455.073794,-455.07285,-455.114858,31.121,-1599.485928005,-1609.527327023,-1619.010243031,-1483.4306484911 +gdb_128729,COc1c(=O)ccon1,2.65509,1.64045,1.02049,2.4787,68.29,-0.2502,-0.0579,0.1923,1089.2134,0.100686,-473.808836,-473.801159,-473.800215,-473.84127,28.01,-1440.768821617,-1448.394310985,-1456.098238978,-1344.473800513 +gdb_54026,CC(=N)N(C=O)C1CC1,2.1758,1.54777,0.97458,0.8592,78.53,-0.2558,-0.0153,0.2405,1224.0752,0.158926,-419.220603,-419.211455,-419.21051,-419.254802,33.819,-1822.87599446,-1834.021809318,-1844.690089827,-1694.465062736 +gdb_68091,CC12OC(C)(C=C1)C=C2,3.07606,1.59125,1.49487,1.4224,78.7,-0.2144,-0.0158,0.1986,999.1062,0.157974,-385.876335,-385.868379,-385.867435,-385.907876,32.875,-1904.39568865,-1916.290749254,-1926.959657272,-1774.933051842 +gdb_26124,CC(O)C1=C(C)C=CO1,2.42825,1.50238,0.97394,1.165,78.88,-0.2137,0.0158,0.2295,1221.2052,0.158338,-423.061194,-423.051893,-423.050949,-423.09572,34.394,-1883.7205221181,-1894.7709556081,-1905.439863626,-1755.874976003 +gdb_36701,N#CCOC1CC2CC12,3.67725,1.05293,0.92312,3.3035,75.78,-0.2675,0.0124,0.2798,1276.6046,0.147733,-401.916222,-401.907885,-401.906941,-401.950162,30.817,-1780.820968789,-1791.587768211,-1801.663680224,-1659.241100039 +gdb_77644,NC1C2(O)CCC12C#N,2.14646,1.41464,1.30246,4.1901,75.58,-0.2368,0.0189,0.2557,1089.7524,0.136067,-417.983914,-417.975092,-417.974148,-418.017049,33.168,-1674.6941366731,-1684.267413977,-1693.750329985,-1558.986497145 +gdb_121055,COCC1CC(=O)CN1,3.61709,0.87359,0.84521,2.9824,75.84,-0.2274,-0.017,0.2104,1453.2546,0.17065,-440.291931,-440.282684,-440.28174,-440.326808,33.516,-1879.563274993,-1891.5355192041,-1902.797423227,-1744.9443967321 +gdb_40835,C1OC1C1CCCCO1,3.4832,1.13696,0.96788,2.2121,78.81,-0.2463,0.0856,0.3319,1279.6797,0.184152,-424.214326,-424.206093,-424.205149,-424.247446,31.832,-1979.4696103921,-1992.9673289821,-2004.82222901,-1837.3708248511 +gdb_114222,COC1CC2(CC2)C=C1,4.55924,0.9404,0.85948,0.9837,87.24,-0.2267,0.0188,0.2455,1423.8985,0.182389,-387.077471,-387.068566,-387.067621,-387.111746,33.788,-2030.2677189601,-2043.344379011,-2055.19865153,-1889.149729986 +gdb_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_55664,NC(=O)CC(C=O)C#C,2.56621,1.11052,0.80008,6.0908,73.38,-0.2404,-0.0157,0.2246,1361.0111,0.120584,-437.891154,-437.881074,-437.88013,-437.927112,35.06,-1628.757340328,-1636.6526585661,-1645.542578569,-1521.5587228401 +gdb_82216,CC1N2CC2C2OC12C,2.52706,1.84564,1.3615,1.2664,77.39,-0.2215,0.0729,0.2944,1019.9636,0.171002,-403.117671,-403.109488,-403.108544,-403.149804,32.505,-1906.889409416,-1919.5299507121,-1930.791854735,-1770.8046701311 +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_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_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_68957,CC12CC1(C=O)N=CN2,2.67698,1.70179,1.26682,4.0876,74.23,-0.2301,-0.0226,0.2075,1005.4762,0.135692,-418.022647,-418.014489,-418.013545,-418.054893,31.271,-1698.9994427701,-1708.9893860501,-1718.4723020581,-1582.7339477411 +gdb_44681,O=C1CC2C=CCOC12,2.51996,1.79112,1.4054,2.7356,73.13,-0.2293,-0.0256,0.2036,966.826,0.137002,-421.832047,-421.824744,-421.8238,-421.863946,28.463,-1740.2713372091,-1750.798428193,-1760.281344201,-1624.148286723 +gdb_92622,CC1CC2CCOC2C1,3.22716,1.22344,1.05635,1.5079,84.3,-0.2394,0.0751,0.3145,1250.3957,0.208848,-388.322922,-388.314698,-388.313754,-388.355729,32.853,-2183.9478106051,-2199.2289097731,-2212.269801811,-2028.5376766471 +gdb_31185,c1c[nH]c(c1C=O)CO,2.68829,1.25737,0.86695,5.6458,76.0,-0.2195,-0.0264,0.1931,1260.1557,0.124969,-437.931565,-437.923095,-437.922151,-437.965246,30.588,-1654.1156065271,-1663.021214255,-1671.911134258,-1545.488151046 +gdb_42410,O=C(OC1CC1)C1CN1,5.12541,0.81579,0.78962,2.2174,74.97,-0.2578,0.0005,0.2583,1494.3571,0.147458,-439.07292,-439.064201,-439.063256,-439.107932,31.394,-1742.4745213081,-1753.000984783,-1763.076269287,-1621.311318534 +gdb_91039,CC1CC2C3OC3C12O,2.15678,1.8513,1.5576,0.9856,73.77,-0.245,0.0668,0.3118,982.4769,0.158084,-422.961651,-422.953498,-422.952554,-422.993732,32.451,-1821.2563937311,-1833.0272075531,-1843.6961155711,-1691.8765881111 +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_130944,c1c[nH]nc1CCC=O,6.09112,0.69361,0.65524,4.2291,75.77,-0.2412,-0.0187,0.2225,1641.1172,0.136686,-418.040045,-418.031424,-418.03048,-418.075639,30.15,-1709.9168443521,-1719.616250965,-1729.099166973,-1595.7522494551 +gdb_38280,C1C2OC1C13CN(C1)C23,3.74982,1.68251,1.6094,1.8997,75.49,-0.2187,0.0573,0.2761,890.7637,0.151011,-401.772237,-401.766346,-401.765402,-401.802086,26.101,-1690.4690854241,-1702.77077186,-1712.846683873,-1566.322077355 +gdb_36917,C(C1CC1)C1CCC=C1,4.28489,0.85518,0.75606,0.2175,91.75,-0.2321,0.0301,0.2622,1577.0035,0.207218,-351.157091,-351.148194,-351.14725,-351.191535,34.13,-2216.563218389,-2231.4226315091,-2244.463523547,-2062.436340336 +gdb_39724,C1CC11C2C3CC1OC23,3.23476,1.66328,1.62341,1.4293,77.39,-0.2281,0.0954,0.3235,931.0707,0.162212,-385.870585,-385.864067,-385.863123,-385.901139,27.987,-1900.7875119001,-1913.5849304461,-1924.253838464,-1770.7055237091 +gdb_61748,CN(CC=O)C(=O)C#N,3.70842,0.90111,0.77833,2.9549,70.03,-0.2697,-0.0645,0.2052,1388.6651,0.109864,-453.976951,-453.967265,-453.966321,-454.01299,32.105,-1533.991558657,-1541.244935188,-1549.541859186,-1433.221143365 +gdb_27897,Cc1nc(cc(n1)O)N,1.9973,1.85549,0.96806,1.6825,76.2,-0.2288,-0.0026,0.2262,1167.8015,0.125905,-434.160089,-434.151784,-434.15084,-434.193533,31.258,-1636.6413634041,-1645.649882608,-1654.539802611,-1527.504998124 +gdb_99515,CC(C)(C)C(CO)C#N,2.0463,1.28232,0.97647,3.3991,81.91,-0.2793,0.0288,0.3081,1327.2377,0.191612,-404.370647,-404.359737,-404.358793,-404.40623,40.184,-2065.2915062861,-2077.9979360271,-2090.44583206,-1918.0007112791 +gdb_115775,COC1CCC1OC=N,2.10744,1.34995,0.91171,4.0842,78.49,-0.249,0.0326,0.2815,1327.784,0.16967,-440.255846,-440.246265,-440.245321,-440.291034,34.13,-1856.9196127281,-1868.6822689331,-1879.944172956,-1722.4958897661 +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_83483,CC1C2CCC1C(=O)O2,2.84786,1.50235,1.44377,4.5526,73.68,-0.2562,0.019,0.2752,1013.238,0.162114,-423.087753,-423.08037,-423.079426,-423.119311,29.623,-1900.3865336491,-1912.6405294011,-1923.3094374191,-1770.6785408221 +gdb_19168,OCC1(CO1)C1CO1,3.96341,1.56018,1.29532,2.4751,60.06,-0.2636,0.0718,0.3354,946.3487,0.129322,-420.820616,-420.812826,-420.811882,-420.852995,28.519,-1500.270480015,-1509.602166354,-1518.4927138661,-1393.319728582 +gdb_99333,CCC(=O)CNCC#N,5.26151,0.63016,0.59539,5.892,77.12,-0.2436,-0.0287,0.2149,1858.4921,0.157209,-419.229464,-419.218979,-419.218035,-419.266881,35.647,-1828.436351709,-1838.743187034,-1849.412095052,-1702.044743947 +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_130750,C1c2c(onn2)C(=O)O1,3.52993,1.67181,1.1427,3.2731,58.48,-0.3014,-0.0955,0.2058,932.2217,0.066746,-488.672198,-488.665902,-488.664958,-488.703071,23.192,-1206.7656954451,-1212.5914890011,-1218.5164289791,-1129.2394685311 +gdb_35207,N#CC1OC11CC2OC12,3.85545,1.15307,1.08044,3.749,66.55,-0.2774,-0.0089,0.2685,1100.3263,0.09974,-436.621359,-436.614005,-436.613061,-436.653582,27.441,-1459.801169587,-1467.629971871,-1475.333899864,-1363.629767756 +gdb_66846,CC12C3C4C1OC2CN34,2.65261,2.0744,1.82071,1.9717,73.2,-0.2211,0.0651,0.2862,865.0468,0.149582,-401.889555,-401.882993,-401.882049,-401.920047,27.505,-1764.087186286,-1775.9678141831,-1786.043726196,-1640.3436665041 +gdb_3724,CCc1cn[nH]n1,7.04001,1.88386,1.66555,0.5055,58.34,-0.2583,-0.0005,0.2579,759.1156,0.116027,-320.770681,-320.764186,-320.763242,-320.801981,22.862,-1336.656293391,-1345.022870888,-1352.728053899,-1244.6848092971 +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_3618,C1C2OCC3C2N13,4.72734,3.70968,2.95494,0.5751,55.2,-0.2337,0.0839,0.3177,525.6907,0.116348,-324.521162,-324.5163,-324.515356,-324.549478,19.753,-1340.955985059,-1350.347912262,-1358.053095273,-1247.472204275 +gdb_19255,CC1C2OC2C1C=O,3.25785,1.82865,1.42449,3.1129,64.52,-0.2426,-0.0285,0.2141,893.9561,0.128978,-383.706662,-383.699039,-383.698095,-383.739088,27.737,-1565.4391721921,-1574.876280043,-1583.766827555,-1458.773937354 +gdb_55503,CC(=N)OC(=O)C(C)=O,3.48866,0.9634,0.88678,2.5894,67.93,-0.2578,-0.0769,0.1809,1358.8509,0.119982,-475.070598,-475.060551,-475.059606,-475.107382,33.736,-1604.6842125611,-1612.599611087,-1621.488903581,-1497.747893835 +gdb_106165,OCC12C3CC1CN2C3,2.77146,1.51755,1.50129,2.2904,77.61,-0.2152,0.0715,0.2867,1012.9829,0.17321,-403.083866,-403.076332,-403.075388,-403.115755,30.382,-1885.6764676711,-1898.724262308,-1909.986166331,-1749.43861619 +gdb_34772,C#CC1CC2C(C#N)N12,2.18137,1.92764,1.26809,3.1912,74.77,-0.2569,-0.0006,0.2563,990.7023,0.112192,-379.591779,-379.583893,-379.582949,-379.62421,29.667,-1565.644367635,-1574.0285153841,-1582.325439382,-1463.1219472151 +gdb_72664,CC12CCC1(CC2)C#N,2.2304,1.48427,1.43933,4.2215,83.15,-0.2759,0.0206,0.2965,1080.2858,0.171346,-366.01718,-366.008467,-366.007523,-366.050843,33.233,-1980.5062552601,-1992.8148442951,-2004.076748318,-1845.6376284171 +gdb_27504,NC1=NC(=[NH2+])[N-]C(=N)O1,2.09918,1.99471,1.02296,5.6679,70.98,-0.2172,-0.01,0.2073,1077.8989,0.102216,-466.256618,-466.248062,-466.247118,-466.290296,30.845,-1400.005836977,-1407.078490916,-1414.782418909,-1303.771056737 +gdb_90715,CC1OC2C1CC2(C)C,3.022,1.2482,1.1936,1.5436,85.39,-0.2359,0.0842,0.3201,1211.1398,0.204767,-388.273202,-388.263929,-388.262985,-388.30663,36.455,-2152.7480631251,-2167.370905352,-2180.41179739,-1997.727612256 +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_120938,COCC1CC2CC12C,3.21848,0.92166,0.83496,0.9235,86.99,-0.2434,0.0872,0.3306,1519.1961,0.204661,-388.255457,-388.245619,-388.244675,-388.290479,36.509,-2141.61291592,-2155.881215562,-2168.9221076,-1987.5927143971 +gdb_130054,C(=O)n1c(nc(n1)N)O,2.68839,1.48487,0.95722,4.471,65.01,-0.2277,-0.0361,0.1916,1119.2157,0.09071,-486.1111,-486.103391,-486.102447,-486.143353,28.475,-1320.96292081,-1327.678522128,-1334.789454116,-1230.571504378 +gdb_51962,O=CNCC(=O)C1CO1,3.12329,0.90468,0.74568,3.1023,67.52,-0.2544,-0.0471,0.2073,1461.4914,0.122397,-475.034681,-475.025606,-475.024661,-475.070458,31.132,-1582.145971808,-1590.671309082,-1599.560601576,-1474.577751519 +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_13680,CC1CN1CCC=O,5.28518,0.85599,0.80465,2.8375,73.75,-0.2333,-0.0213,0.2119,1432.7941,0.163236,-365.040203,-365.03106,-365.030116,-365.075166,31.909,-1762.125593152,-1773.2745455551,-1783.944081082,-1636.943822742 +gdb_78265,CC1C2C1C1(O)C(C)C21,2.45948,1.39435,1.10942,1.263,82.64,-0.203,0.0787,0.2817,1208.6974,0.180756,-387.009959,-387.000733,-386.999789,-387.04325,35.97,-1987.903331352,-2000.7785610141,-2012.633461042,-1846.1678735221 +gdb_39473,C1CC2OC(CO1)C=C2,2.39828,2.09403,1.53882,0.5949,75.21,-0.2346,0.0145,0.2491,933.4333,0.162437,-423.028313,-423.02139,-423.020446,-423.059285,28.572,-1863.0873986891,-1875.630048581,-1886.298956599,-1733.011685588 +gdb_75944,CC1C(=O)CCC=C1C,2.11383,1.68413,1.01536,2.6569,85.04,-0.234,-0.0101,0.2239,1220.1425,0.182417,-387.138663,-387.129498,-387.128554,-387.172675,34.799,-2068.6662496881,-2081.579757399,-2093.434657427,-1927.383225847 +gdb_8914,CCC(N)C(N)C#N,3.56726,1.23731,0.982,4.0153,72.52,-0.2481,0.0367,0.2848,1205.1281,0.165372,-361.246633,-361.236838,-361.235894,-361.281193,34.988,-1730.787166183,-1741.526355209,-1752.195890736,-1604.99231948 +gdb_116570,CCN=C1OC2C(O)C12,3.53506,1.00995,0.92563,1.8503,76.3,-0.2452,0.0142,0.2594,1336.9398,0.146344,-439.043934,-439.035143,-439.034199,-439.078455,32.442,-1724.285545434,-1734.766828261,-1744.842740274,-1602.814235741 +gdb_57731,CC(C)(C=O)OCC=O,3.7558,0.74824,0.72518,1.2105,72.9,-0.2592,-0.0359,0.2233,1589.293,0.152758,-460.170347,-460.159289,-460.158344,-460.209685,37.13,-1815.5391592321,-1825.4864319,-1836.154712409,-1690.457162753 +gdb_106984,CC1N2CC2(CO)C1=O,2.65968,1.3517,1.12314,3.2348,72.74,-0.2432,-0.0246,0.2186,1152.029,0.146299,-439.054198,-439.045203,-439.044259,-439.088152,32.965,-1730.72629781,-1741.0795688011,-1751.155480814,-1608.899190514 +gdb_117451,CCCC(=O)COC=O,5.91895,0.60961,0.56898,5.8378,74.54,-0.2645,-0.0338,0.2307,1932.9769,0.155654,-460.204859,-460.194467,-460.193523,-460.242,35.223,-1837.1957498401,-1847.560943502,-1858.2298515201,-1710.735116088 +gdb_72870,CC12CCC1N(C2)C=O,3.12292,1.20167,1.01894,4.4103,81.68,-0.236,0.0287,0.2647,1233.5826,0.170798,-403.152114,-403.143298,-403.142353,-403.186612,32.64,-1928.502701903,-1940.7460300021,-1952.007306516,-1793.9020214031 +gdb_124383,CC(=O)Oc1cn[nH]n1,5.15071,1.0433,0.87225,1.7157,64.64,-0.2575,-0.0154,0.242,1246.5212,0.101614,-470.037575,-470.029563,-470.028619,-470.071597,27.754,-1423.4294929291,-1430.844139273,-1438.548067266,-1327.770765951 +gdb_10655,CCC1(CN1C)C=O,2.68548,1.80028,1.31323,3.0056,72.92,-0.2369,-0.0219,0.215,1007.2308,0.163274,-365.046422,-365.037415,-365.036471,-365.079665,32.799,-1766.028071623,-1777.2623652501,-1787.931900777,-1639.766985733 +gdb_117453,CCCC(=O)OCC=O,5.75598,0.57008,0.54657,2.9164,74.51,-0.264,-0.0352,0.2288,2027.7979,0.155156,-460.210306,-460.199648,-460.198704,-460.249253,35.357,-1840.6137913631,-1850.8120676311,-1861.4809756491,-1715.2864388651 +gdb_73378,OC12COC3C(C1)OC23,2.49329,2.18775,1.6016,0.7108,65.51,-0.2387,0.0616,0.3003,867.6761,0.137874,-458.932831,-458.926265,-458.92532,-458.963342,27.586,-1666.8383515021,-1677.82728911,-1687.309577609,-1549.5882948521 +gdb_133767,OCC1(CO1)C(F)(F)F,2.00738,1.69014,1.22859,2.8791,50.42,-0.2827,0.047,0.3297,1008.7126,0.09553,-605.296345,-605.2877,-605.286756,-605.330477,30.76,-1331.9154628961,-1338.932896043,-1346.6368240361,-1236.7436829021 +gdb_110831,CCC1C2N1CC2(C)C,3.20222,1.09363,0.98909,1.6263,89.34,-0.2216,0.0753,0.297,1365.6576,0.216644,-368.374776,-368.36495,-368.364006,-368.409003,37.999,-2204.215723796,-2219.3801062901,-2233.013994333,-2042.959088485 +gdb_45023,N=C1OC(=O)CC2NC12,2.44043,1.85344,1.21673,4.2908,67.9,-0.269,-0.0191,0.2499,990.6977,0.1145,-453.969482,-453.962346,-453.961402,-454.00138,27.336,-1529.3046939361,-1538.158218417,-1546.455142415,-1425.935763875 +gdb_98969,CCC(=N)NC(=O)CO,5.15089,0.70942,0.63083,4.0965,75.24,-0.2599,-0.0229,0.2369,1754.5664,0.157973,-456.386412,-456.376205,-456.375261,-456.422637,35.789,-1790.246781478,-1800.7274367961,-1811.396344814,-1662.851159316 +gdb_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_73792,CC1=C(CCNC1=O)N,2.13895,1.78659,1.00794,5.1699,81.44,-0.205,-0.0024,0.2026,1170.4157,0.161234,-419.272058,-419.263158,-419.262213,-419.305274,34.021,-1855.1644700551,-1866.465907145,-1877.134187654,-1726.136696984 +gdb_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_131296,C#CCn1nc(nn1)O,4.27286,1.02062,0.90978,1.2703,65.82,-0.2631,-0.0297,0.2334,1227.4786,0.089304,-448.869713,-448.861903,-448.860959,-448.90302,28.002,-1306.16625859,-1312.819109008,-1319.930040996,-1216.692260316 +gdb_77746,CC1C2C(=O)C(C)C12C,1.89032,1.50662,1.38458,3.3539,83.75,-0.2317,-0.0066,0.2252,1150.7141,0.180598,-387.094657,-387.085024,-387.08408,-387.128558,36.191,-2041.052088634,-2053.671922133,-2065.526822161,-1899.699411294 +gdb_83948,CC1C2CCOC1C2O,2.20152,1.66215,1.40827,0.6661,77.17,-0.2296,0.0726,0.3021,1061.3961,0.184019,-424.208293,-424.199936,-424.198992,-424.240612,33.199,-1975.6838485951,-1989.103756069,-2000.958656097,-1833.0824283451 +gdb_13540,CC(C#N)C1OC1C,2.99536,1.50547,1.14554,2.4029,68.67,-0.2809,0.0278,0.3087,1068.21,0.14049,-363.864689,-363.855883,-363.854939,-363.898553,31.059,-1652.33159844,-1661.914915888,-1671.398459405,-1539.831157411 +gdb_130359,c1c(noc1N=CN)N,7.42838,0.81722,0.73705,3.3354,80.23,-0.2024,-0.0182,0.1842,1461.8938,0.113544,-450.133938,-450.125318,-450.124374,-450.167499,31.352,-1471.627204201,-1479.548877817,-1487.845801815,-1368.941631441 +gdb_130074,C1CC1n2nc(nn2)N,5.6872,1.02417,0.93162,2.3738,73.0,-0.2261,-0.0136,0.2126,1247.192,0.126402,-430.219867,-430.212051,-430.211107,-430.253556,29.027,-1513.277486567,-1522.592230163,-1531.482150166,-1403.934670826 +gdb_94668,OC1COC1COC=O,3.72278,0.90807,0.79755,6.5674,65.95,-0.2616,0.0169,0.2785,1398.5556,0.134005,-496.08778,-496.078516,-496.077572,-496.123274,31.827,-1627.3943907801,-1636.689681597,-1646.172597605,-1513.015187805 +gdb_23801,FC1=CC(=O)NN=N1,4.20078,1.89568,1.30622,0.1837,52.25,-0.2747,-0.093,0.1817,800.522,0.061158,-454.746596,-454.740799,-454.739855,-454.776767,21.335,-1048.4683925781,-1053.718132872,-1059.050704354,-979.663913255 +gdb_104047,CC1(CO)CC2OCC12,3.39134,1.16412,1.07684,2.8855,77.85,-0.2377,0.0692,0.3069,1203.9363,0.181851,-424.184943,-424.175917,-424.174973,-424.218711,34.371,-1961.031513445,-1974.0316173981,-1985.8865174261,-1819.339353736 +gdb_121966,CCOCC(C)CC#N,5.49155,0.57171,0.54501,4.7059,84.67,-0.2651,0.0349,0.3,2049.5189,0.191821,-404.368236,-404.357198,-404.356254,-404.405488,38.294,-2063.7785820871,-2076.404690676,-2088.852586709,-1917.535099601 +gdb_59569,CC(O)C1CC2CN2C1,3.07493,1.18676,1.16274,3.0215,81.0,-0.2152,0.0604,0.2756,1205.7163,0.195406,-404.329877,-404.320924,-404.319979,-404.363444,34.638,-2039.7079643561,-2053.64242921,-2066.089697734,-1891.152111205 +gdb_110391,CCN1C2C3C(C)C2C13,5.43171,0.94607,0.9327,1.1202,87.51,-0.2083,0.0853,0.2936,1390.8588,0.193676,-367.117958,-367.109347,-367.108403,-367.151057,33.712,-2043.402737348,-2057.5524377891,-2070.000333822,-1894.809233657 +gdb_68892,CC12CC1(O)C=CCO2,2.41679,1.83363,1.27455,2.1002,76.92,-0.2169,0.0128,0.2297,1036.0461,0.158142,-423.01141,-423.002926,-423.001982,-423.043723,33.682,-1852.4806140621,-1864.043722405,-1874.712630423,-1723.24639053 +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_59331,CC(O)C1OC(=N)C=C1,3.4544,1.13018,0.90073,3.2028,77.13,-0.2422,-0.0326,0.2096,1281.1944,0.147262,-439.106873,-439.098132,-439.097187,-439.140463,32.762,-1763.7803343851,-1774.2929926621,-1784.3682771661,-1641.724813813 +gdb_113004,CCC1NC(C=O)C1O,3.39503,0.94399,0.83626,4.1283,76.43,-0.2308,-0.0218,0.209,1432.3346,0.169071,-440.266751,-440.256818,-440.255874,-440.302308,35.556,-1863.762598373,-1875.3043714101,-1886.566275433,-1729.570426232 +gdb_119046,CCCC1(CC)CC1C,1.76237,1.10535,0.84839,0.065,96.53,-0.2535,0.081,0.3345,1608.1839,0.250519,-353.561339,-353.549909,-353.548965,-353.598033,42.422,-2469.547236793,-2486.3713805921,-2501.78425665,-2290.090330446 +gdb_89458,CC12COC1(C)C(O)C2,2.16645,1.57563,1.40502,2.1434,78.14,-0.2392,0.0666,0.3058,1088.2859,0.180262,-424.202278,-424.192752,-424.191807,-424.236202,36.137,-1971.90938196,-1984.595731413,-1996.450003932,-1830.315113655 +gdb_105860,COC12C(O)C1NC2=N,2.134,1.65001,1.28833,3.4503,70.9,-0.2297,0.016,0.2457,1059.4693,0.134907,-455.08174,-455.072923,-455.071979,-455.115312,32.494,-1599.4049793441,-1608.980766684,-1618.463682692,-1483.7155375771 +gdb_542,C(COC=O)O,7.43799,2.17321,1.82085,3.2052,44.01,-0.281,0.0033,0.2843,648.7955,0.095121,-343.517848,-343.511052,-343.510108,-343.54935,22.123,-1118.3195569131,-1124.719521204,-1131.239339714,-1042.443678669 +gdb_121710,COCCC(=O)NC=N,6.92367,0.57875,0.53949,3.9213,77.11,-0.2419,-0.0133,0.2287,2012.0355,0.157325,-456.358591,-456.347982,-456.347038,-456.39634,35.39,-1772.7888535891,-1783.0172502891,-1793.6861583071,-1646.3495551431 +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_100557,CCN(C)C(=O)C1CO1,2.96954,1.08007,0.92308,2.6374,76.99,-0.2382,0.0123,0.2504,1351.2986,0.169059,-440.284391,-440.274113,-440.273169,-440.32112,35.475,-1874.8318571331,-1886.157139565,-1897.419043588,-1741.37512554 +gdb_63316,CC1(C)OC(=N)N2CC12,2.61581,1.59341,1.32389,4.3374,76.57,-0.2519,0.032,0.2839,1052.3833,0.15915,-419.210756,-419.202383,-419.201439,-419.243346,32.685,-1816.696913337,-1828.32904767,-1838.997955688,-1687.276319632 +gdb_34010,N#CC12CC1CCC=C2,2.94129,1.38341,1.1636,4.5754,82.19,-0.2526,-0.0053,0.2473,1105.2649,0.150025,-364.832528,-364.824826,-364.823881,-364.864682,30.131,-1864.978083306,-1876.143978452,-1886.219262956,-1742.533507154 +gdb_26105,CC(C)(c1cocn1)O,3.21304,1.2236,1.09619,0.9074,72.93,-0.238,0.0071,0.2452,1162.7279,0.14656,-439.122124,-439.113212,-439.112268,-439.155647,33.37,-1773.3504741441,-1783.755828382,-1793.831740395,-1651.252910469 +gdb_124512,CC(C)c1cnncn1,3.54221,1.11945,1.04486,3.4604,79.65,-0.2347,-0.066,0.1687,1224.2043,0.148281,-398.149023,-398.140507,-398.139563,-398.183101,31.007,-1766.030581659,-1776.6844294611,-1786.760341474,-1644.1771189851 +gdb_32935,CCOc1cnc([nH]1)O,5.2798,0.82134,0.74413,2.5331,71.82,-0.1954,0.055,0.2504,1514.9187,0.135993,-455.17651,-455.167571,-455.166627,-455.21131,32.243,-1658.8740072741,-1668.3732385161,-1677.8561545241,-1543.9551465591 +gdb_49216,C1C(=O)COC(=N1)C=O,4.63321,1.0565,0.87237,1.3197,65.61,-0.255,-0.0761,0.1789,1222.342,0.099612,-473.848155,-473.840013,-473.839068,-473.882547,28.049,-1465.4418479881,-1472.775545671,-1480.478846155,-1370.375489506 +gdb_54127,CC(=O)C1(C)CC(=N)O1,2.78069,1.29742,1.08253,0.8682,73.63,-0.2515,-0.0297,0.2218,1165.895,0.144735,-439.113373,-439.104005,-439.103061,-439.148198,34.154,-1767.8591428851,-1777.9783530191,-1788.054265032,-1646.5785959281 +gdb_44233,O=C1NC2C1CC21CN1,3.97702,1.22289,1.14033,3.3408,72.9,-0.247,0.0218,0.2687,1091.4583,0.137569,-417.980582,-417.973193,-417.972249,-418.01259,28.977,-1672.6032766851,-1683.0757743861,-1692.558690394,-1556.188434514 +gdb_126094,CC1OCC2=CNN=C12,3.09202,1.60805,1.12224,2.8765,74.52,-0.2316,0.0129,0.2445,1060.5476,0.138747,-418.023547,-418.016011,-418.015067,-418.055849,28.629,-1699.5642008701,-1709.9444547481,-1719.427370756,-1583.3338463451 +gdb_90208,CC1OC23CC4C2OC134,3.11558,1.77995,1.55733,2.2532,72.02,-0.2232,0.0374,0.2606,912.8007,0.13459,-421.648765,-421.641768,-421.640824,-421.679728,28.616,-1625.2602326711,-1635.9793414091,-1645.462257417,-1508.549833761 +gdb_74660,CC1=CC2C3CC3C2C1,3.42673,1.33081,1.26494,0.215,87.3,-0.2261,0.0321,0.2582,1117.1815,0.18444,-349.943269,-349.93562,-349.934676,-349.975052,31.411,-2082.730608905,-2096.596047769,-2108.450947797,-1940.3048911751 +gdb_7561,CC(=O)C1(C)CCO1,2.94896,1.76124,1.60695,1.6875,67.44,-0.2314,-0.0146,0.2168,920.0122,0.151026,-384.948511,-384.939565,-384.938621,-384.983029,31.58,-1716.8589764191,-1727.242995351,-1737.319534873,-1598.135528637 +gdb_125856,CC1C=CC2=CC=NN12,3.16353,1.76192,1.20677,2.5084,81.63,-0.2147,-0.0246,0.1901,1010.5301,0.139252,-380.907126,-380.900058,-380.899114,-380.938551,27.807,-1763.1848283441,-1773.8593839431,-1783.342299951,-1646.6601720981 +gdb_35175,N#CC1CC11C2CN1C2,3.67572,1.26743,1.12204,3.441,78.25,-0.2533,0.026,0.2793,1099.4731,0.137233,-380.78377,-380.776435,-380.77549,-380.815696,28.71,-1685.77782814,-1696.2848388361,-1705.767127335,-1569.567553903 +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_81385,OC1C2CC1C(O)CC2,2.38722,1.61268,1.28395,2.1983,77.16,-0.2485,0.0726,0.3211,1077.372,0.184592,-424.217341,-424.209148,-424.208204,-424.249505,33.238,-1981.361550027,-1994.8843689771,-2006.739269005,-1838.6628658821 +gdb_132816,c1cnc(c(c1F)F)O,2.40562,1.81352,1.03401,1.8818,60.56,-0.2448,-0.024,0.2208,1008.7764,0.07741,-521.929959,-521.923108,-521.922163,-521.961322,26.07,-1323.6549344201,-1330.021640734,-1336.538949208,-1240.2332604511 +gdb_105738,CCC1(OCC=C1)C=O,2.24173,1.50568,1.24801,3.1847,77.8,-0.2289,-0.0302,0.1987,1122.3354,0.157119,-423.038135,-423.028956,-423.028012,-423.072443,33.356,-1869.2507920871,-1880.377781675,-1891.046689693,-1741.2684490101 +gdb_115257,COC1CCC(=C1)C#N,3.66164,0.92793,0.76949,4.1989,82.58,-0.2648,-0.0461,0.2186,1454.1251,0.147914,-401.970004,-401.961145,-401.960201,-402.004224,31.828,-1814.5696578271,-1825.0088975511,-1835.084809564,-1693.1654915971 +gdb_3465,OC1C2NC1C=C2,5.53515,2.59997,2.56591,1.9229,57.46,-0.2267,0.0031,0.2298,586.6598,0.116177,-324.522751,-324.51752,-324.516576,-324.551381,21.639,-1341.9530968601,-1351.113473242,-1358.818656253,-1248.666353902 +gdb_116774,COC=NCC(C)CO,3.59002,0.62514,0.58812,2.3712,82.55,-0.2415,0.02,0.2615,1954.8357,0.190929,-441.467677,-441.456102,-441.455158,-441.505794,39.426,-1989.502851793,-2001.7913605401,-2014.239256573,-1843.54614092 +gdb_4484,Cc1cc([nH]c1C)C,3.44773,1.65693,1.14294,1.7494,81.14,-0.1812,0.0517,0.233,1086.5324,0.164733,-327.985786,-327.976512,-327.975568,-328.020156,32.913,-1864.6542886621,-1875.7216648951,-1886.391200422,-1739.356429087 +gdb_59146,CC(C)N1C2C3OC3C12,3.11429,1.33255,1.2245,1.4723,78.62,-0.2138,0.0481,0.2618,1126.844,0.168704,-403.043522,-403.034886,-403.033942,-403.077033,33.509,-1860.360244575,-1872.716524294,-1883.978428317,-1725.140212692 +gdb_41402,C1CC23COC2COC13,2.55457,1.95683,1.41076,2.2499,73.9,-0.2473,0.0715,0.3188,965.3996,0.161478,-422.999035,-422.991965,-422.99102,-423.030407,28.458,-1844.7151901871,-1857.165596256,-1867.833876765,-1714.8904806861 +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_130012,c1c2c([nH]c(n2)N)no1,5.43315,1.31673,1.0615,4.6177,67.77,-0.2146,-0.0106,0.204,1026.5255,0.09263,-448.927846,-448.92123,-448.920286,-448.958578,26.109,-1342.645239287,-1350.047335451,-1357.158267439,-1251.555405338 +gdb_125281,Cc1cc2c(o1)cno2,5.37015,1.2763,1.03788,3.7961,72.0,-0.2263,-0.0269,0.1994,1081.6727,0.102353,-436.683733,-436.676894,-436.67595,-436.715084,25.935,-1498.9414159531,-1507.093385372,-1514.797313365,-1402.222826274 +gdb_132075,OC1=C(F)C=COC1=N,2.40581,1.85257,1.04663,2.9867,67.26,-0.208,-0.0396,0.1684,1019.9168,0.089331,-497.879187,-497.872071,-497.871127,-497.910726,27.473,-1388.3548773741,-1395.443846547,-1402.554778535,-1298.270940352 +gdb_112043,COC1C=CCC1(C)O,2.27038,1.45772,1.11556,1.2661,80.06,-0.2415,0.0171,0.2586,1198.8306,0.180897,-424.226367,-424.216797,-424.215852,-424.260434,36.306,-1987.0254462611,-1999.684185318,-2011.538457837,-1845.520911743 +gdb_58260,CC(C)C(C)C1CCO1,2.8984,0.99966,0.88533,1.4548,88.9,-0.2393,0.078,0.3173,1482.8384,0.227843,-389.480797,-389.470204,-389.46926,-389.517215,39.158,-2282.6731740661,-2298.2448099011,-2312.471693949,-2116.1580133351 +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_116831,CCC#CC#CCOC,12.13968,0.37995,0.37183,1.0305,103.51,-0.2286,-0.0132,0.2155,2941.0819,0.156363,-385.834406,-385.823449,-385.822505,-385.872539,36.667,-1878.0848637891,-1888.0967698841,-1898.765677902,-1752.7587663091 +gdb_117733,CCCC(O)(C=O)C#N,1.99086,1.12617,0.95781,3.4187,73.18,-0.2791,-0.06,0.2192,1354.2322,0.143498,-439.102318,-439.09171,-439.090766,-439.13874,36.46,-1760.9220308901,-1770.263129864,-1780.339041877,-1640.643615806 +gdb_1494,CCNC(=O)C#C,6.26275,1.44102,1.27609,3.6583,62.42,-0.2566,-0.0238,0.2328,937.9822,0.111771,-324.573795,-324.5657,-324.564756,-324.607477,27.757,-1373.983666256,-1381.346856862,-1389.052039873,-1283.867098766 +gdb_92960,OC1CC=CC11CCO1,2.75383,1.52339,1.24957,1.6977,76.67,-0.2327,0.0016,0.2343,1068.9864,0.159827,-423.014572,-423.006397,-423.005453,-423.04768,31.431,-1854.4647975201,-1866.221806144,-1876.890714162,-1725.7294436431 +gdb_42650,O=C1C2C3OC1C23C#N,3.0998,1.46862,1.22265,2.4748,64.8,-0.2617,-0.0428,0.2189,970.0617,0.077382,-435.433726,-435.427057,-435.426113,-435.46515,25.125,-1342.4023933041,-1348.883933765,-1355.401869748,-1259.100573554 +gdb_125933,CC1CC2=NNN=C2C1,4.52494,1.2147,0.99248,1.0422,77.47,-0.2452,-0.0024,0.2428,1181.4668,0.15139,-398.148836,-398.141413,-398.140469,-398.180711,28.965,-1765.913237476,-1777.252952615,-1787.328864628,-1642.677372475 +gdb_3847,N=C1ON=CC=N1,5.8575,3.03769,2.00033,3.4961,52.74,-0.2636,-0.1042,0.1594,578.1077,0.067602,-355.457663,-355.452261,-355.451316,-355.487684,19.151,-1004.244068294,-1009.741674643,-1015.074246125,-937.955900061 +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_90848,CC1CC2C3C=CC1C23,2.9118,1.74953,1.44124,0.3395,85.08,-0.2196,0.0179,0.2375,999.6614,0.185894,-349.964643,-349.957515,-349.956571,-349.99567,30.383,-2096.1429862711,-2110.3353573241,-2122.190257352,-1953.2428717371 +gdb_105102,CCC1(CC1)C2COC2,2.60414,1.15951,0.99516,1.7383,84.77,-0.2419,0.0831,0.325,1329.6231,0.205668,-388.253863,-388.244305,-388.243361,-388.289349,35.639,-2140.6126665741,-2155.0566687361,-2168.097560774,-1986.8836292271 +gdb_76014,CC1C(C#N)C1(N)C#C,2.56714,1.22478,1.07294,3.038,81.57,-0.2407,0.0036,0.2443,1190.5306,0.133788,-380.833315,-380.823533,-380.822589,-380.867639,35.701,-1716.8677615451,-1725.8392577181,-1735.322173726,-1602.16225389 +gdb_111142,CCC1C2OC1C2(C)O,3.46982,1.08201,0.95843,1.8882,79.01,-0.2521,0.0756,0.3277,1324.5522,0.18076,-424.164055,-424.154943,-424.153999,-424.197649,35.389,-1947.9241054531,-1960.870243632,-1972.72514366,-1806.122759178 +gdb_102342,CNC(CO)(C#N)C#N,1.85052,1.45706,1.21166,3.9781,69.64,-0.2774,-0.0206,0.2568,1138.772,0.122624,-434.05896,-434.048998,-434.048054,-434.093858,34.62,-1573.1820057431,-1581.150742534,-1590.040662537,-1464.958038549 +gdb_81936,CC1=C(C)C(O)C2CC12,2.0782,1.80487,1.09149,1.7328,85.02,-0.2171,0.0217,0.2389,1171.3606,0.181981,-387.099076,-387.089801,-387.088857,-387.132579,35.549,-2043.8250509051,-2056.6695326261,-2068.524432654,-1902.2226249831 +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_87525,CC1OC11C2CCC1O2,3.0976,1.42387,1.26995,3.066,74.4,-0.2503,0.0841,0.3344,1073.3637,0.159493,-422.98181,-422.974047,-422.973102,-423.01391,30.602,-1833.9063476621,-1845.9218899941,-1856.590170503,-1704.5384647131 +gdb_28711,Cc1cnc([nH]1)OC=O,6.64518,0.84294,0.7544,4.6624,71.34,-0.2203,-0.0124,0.2078,1435.6516,0.112619,-454.010356,-454.00189,-454.000946,-454.044415,29.572,-1554.953496802,-1562.972434313,-1571.269358311,-1452.94061369 +gdb_54255,[NH3+]C1(CCC=C1)C([O-])=O,2.59881,1.46948,1.26234,4.724,72.68,-0.2432,-0.0083,0.2349,1065.8297,0.149126,-439.131889,-439.123604,-439.12266,-439.164915,31.795,-1779.4780995291,-1790.2769019101,-1800.3528139231,-1657.0686638811 +gdb_80691,OC1C2CC(C=O)=CC12,3.4158,1.13866,1.11268,3.2737,77.7,-0.2416,-0.0633,0.1783,1145.8707,0.135984,-421.832053,-421.824131,-421.823187,-421.864577,30.273,-1740.275102263,-1750.4137651761,-1759.896681184,-1624.544244902 +gdb_73911,CC1=C(CC2CC12)C#N,2.87638,1.38965,1.02555,4.792,85.53,-0.24,-0.0333,0.2068,1167.6074,0.148761,-364.844812,-364.83666,-364.835716,-364.877428,31.124,-1872.6864038621,-1883.5699199581,-1893.645831971,-1750.5317368681 +gdb_34859,N#CC1C2CC1COC2,3.80697,1.23285,1.1459,2.9224,75.72,-0.2681,0.0297,0.2978,1095.45,0.150509,-401.950978,-401.943656,-401.942711,-401.982743,28.646,-1802.6306715931,-1814.03439265,-1824.109677154,-1679.6859707681 +gdb_104749,CCC1(CO)CC1C#N,2.0773,1.31053,0.97406,4.7785,79.95,-0.2776,0.0289,0.3065,1284.2832,0.16992,-403.153587,-403.143664,-403.14272,-403.188437,36.293,-1929.4270226601,-1940.975698296,-1952.237602319,-1795.0472253281 +gdb_120847,CCCC1OC1CCC,3.22934,0.62402,0.56852,1.5665,90.98,-0.2559,0.0939,0.3498,2121.642,0.227074,-389.488436,-389.477286,-389.476342,-389.525944,39.805,-2287.466715317,-2302.6888286391,-2316.915712687,-2121.635539396 +gdb_67984,CC12OC(=O)C3C1OC23,3.20697,1.73176,1.28984,2.5823,64.44,-0.2539,-0.0113,0.2426,942.4146,0.112301,-457.735597,-457.728809,-457.727864,-457.766579,27.036,-1543.4148613101,-1552.4873864321,-1560.7836829211,-1439.831323171 +gdb_23225,ON=C1CCC2CC1O2,3.39645,1.31175,1.11518,1.8551,74.72,-0.2406,0.0065,0.247,1110.6065,0.149218,-439.036945,-439.029345,-439.028401,-439.069135,29.94,-1719.899885033,-1731.128531079,-1741.204443092,-1596.965851861 +gdb_51745,N=COC1CCC1C#N,2.48002,1.20755,0.90483,6.2446,75.62,-0.2726,0.0086,0.2812,1289.0328,0.135797,-418.004036,-417.995189,-417.994245,-418.039106,31.113,-1687.320872771,-1696.87846235,-1706.361378358,-1572.827463158 +gdb_77902,CC1C2C(O)C2(C)C1C,2.0433,1.49695,1.34706,1.5403,85.78,-0.2356,0.0717,0.3072,1170.1966,0.204408,-388.268014,-388.25805,-388.257105,-388.301744,38.476,-2149.492546433,-2163.6817799411,-2176.72204447,-1994.661603282 +gdb_101012,CC(CO)C1(CO)CC1,2.51666,1.02234,0.85064,2.2186,81.01,-0.2548,0.0629,0.3177,1450.9576,0.203978,-425.399887,-425.389167,-425.388223,-425.43567,39.841,-2095.568188027,-2109.282397222,-2122.32328926,-1941.769497181 +gdb_99256,CC(C)CCC(=O)CO,4.33521,0.59785,0.54212,3.0161,83.31,-0.2647,-0.0231,0.2416,2073.9737,0.202322,-425.455428,-425.444157,-425.443213,-425.493777,39.845,-2130.4206653961,-2143.7891171321,-2156.8300091701,-1978.2321626441 +gdb_21749,c1nc2c(o1)non2,5.62892,2.39947,1.68233,3.6125,49.65,-0.3037,-0.0861,0.2177,650.702,0.050979,-429.457388,-429.452638,-429.451693,-429.486266,17.962,-963.890219522,-968.908408995,-973.647356963,-900.872628197 +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_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_67685,OC12C3CNC1=NCC23,2.23188,2.20229,1.66894,2.7716,71.91,-0.2324,-0.0276,0.2048,888.4302,0.138596,-417.936872,-417.930024,-417.92908,-417.967616,28.285,-1645.174858295,-1655.986838365,-1665.469754373,-1527.9668447481 +gdb_26229,CC([NH3+])C1=CC=C([O-])O1,1.71791,1.3442,0.76065,3.1696,85.56,-0.2386,-0.0705,0.168,1479.9144,0.143394,-439.13415,-439.122885,-439.121941,-439.17221,37.617,-1780.8968973781,-1789.8257229391,-1799.9016349521,-1661.6463420361 +gdb_86769,CC1OC(CC#N)C1=O,3.17232,0.99764,0.84254,3.5383,70.67,-0.2736,-0.0528,0.2208,1346.2166,0.122056,-437.899214,-437.890142,-437.889198,-437.934209,31.505,-1633.815062868,-1642.3429101781,-1651.232830181,-1526.0121542131 +gdb_34265,N#CC12NC3COC1C23,4.26276,1.35248,1.22427,4.8356,70.48,-0.2372,0.0006,0.2378,996.0482,0.114919,-416.7604,-416.753739,-416.752795,-416.791475,26.265,-1534.779709961,-1543.931928726,-1552.228852724,-1431.150363665 +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_28536,c1c(c(nc(n1)O)N)O,3.26784,1.43339,0.99667,3.3153,68.67,-0.2079,-0.0132,0.1947,1090.279,0.102924,-470.079511,-470.07177,-470.070826,-470.111359,29.904,-1449.744710353,-1457.329411636,-1465.033339629,-1352.721778809 +gdb_108860,CCC1=CC(C)OC1C,2.70465,1.12928,0.91408,1.5886,89.3,-0.2246,0.0233,0.248,1413.5417,0.204365,-388.315839,-388.305692,-388.304748,-388.351117,37.591,-2179.503164358,-2193.5775637191,-2206.618455757,-2025.6436051391 +gdb_86125,CC1CC(C)C(=O)C1=O,2.4128,1.45509,0.96188,4.4144,76.03,-0.2285,-0.086,0.1425,1239.2562,0.157766,-423.077279,-423.068033,-423.067088,-423.111429,33.877,-1893.814004383,-1904.8989508681,-1915.5672313771,-1765.7325148841 +gdb_4668,c1c(c[nH]c1O)C=O,7.208,1.23745,1.05613,4.6313,63.81,-0.2051,-0.0288,0.1763,1016.6798,0.096137,-398.646593,-398.639442,-398.638498,-398.677908,26.226,-1379.4837826411,-1386.550788999,-1393.662348496,-1291.8697210431 +gdb_96227,CN1CCNC=CC1=O,2.58832,1.5634,1.02598,5.7623,81.15,-0.2054,-0.0005,0.2049,1159.6926,0.161513,-419.245006,-419.236095,-419.235151,-419.278942,32.616,-1838.189096587,-1849.483631078,-1860.152539096,-1709.613129996 +gdb_49440,O=CC1C2CCC3C2N13,2.70822,1.72912,1.60839,3.4021,74.18,-0.2331,-0.0298,0.2033,928.3238,0.149349,-401.915377,-401.908241,-401.907296,-401.947013,28.075,-1780.290723684,-1791.811161415,-1801.886445919,-1657.2650741981 +gdb_48732,O=CC12OC1C1CC2O1,3.21898,1.61606,1.3441,2.7576,65.0,-0.253,-0.0447,0.2083,939.7951,0.112543,-457.702482,-457.695768,-457.694824,-457.733729,26.341,-1522.6349007751,-1531.753861563,-1540.050785561,-1419.217652521 +gdb_77745,CC1C(=O)C2N(C)C12C,1.99169,1.53829,1.40205,2.5976,80.3,-0.2234,-0.0179,0.2055,1112.2478,0.168456,-403.124809,-403.115246,-403.114302,-403.1587,35.467,-1911.3685686581,-1923.143147534,-1934.405051557,-1776.386990195 +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_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_85235,CC1NC(=O)C2(C)NC12,2.66531,1.57446,1.14206,4.0277,76.23,-0.2293,0.0279,0.2572,1115.2354,0.160018,-419.23727,-419.228572,-419.227628,-419.270244,33.206,-1833.3346869631,-1844.762880871,-1855.431788889,-1704.155056714 +gdb_9808,OC(C=O)C1(O)CC1,3.36526,1.61084,1.35324,1.8476,61.13,-0.2597,-0.0416,0.2181,936.3545,0.127806,-420.861889,-420.853561,-420.852617,-420.89465,30.777,-1526.1696589721,-1535.163745469,-1544.054292981,-1419.458615977 +gdb_1923,CC12CC(C1)CC2,4.4049,2.67365,2.32017,0.0761,70.65,-0.2863,0.0864,0.3726,690.2392,0.174209,-273.786179,-273.779919,-273.778975,-273.815657,25.87,-1791.851321991,-1804.81001035,-1815.480173386,-1666.233432826 +gdb_38572,C1C2C3CC4C(C2O3)N14,2.8409,2.1638,2.01099,1.1878,71.87,-0.2284,0.071,0.2994,807.2659,0.152736,-401.924953,-401.919337,-401.918393,-401.954527,24.952,-1786.2997498681,-1798.7740012791,-1808.849913292,-1661.9801768241 +gdb_110532,CCN1C2C3CC1C23C,3.50641,1.17803,1.11811,0.699,86.82,-0.2019,0.0863,0.2883,1240.7493,0.194254,-367.150624,-367.141894,-367.14095,-367.183852,34.089,-2063.900946342,-2077.975973212,-2090.423869245,-1915.388391312 +gdb_65655,CC1(CC2CCO2)CO1,3.78378,0.9356,0.83828,2.454,78.74,-0.2494,0.0753,0.3247,1432.4707,0.181196,-424.191053,-424.181706,-424.180762,-424.226256,34.182,-1964.8655934351,-1977.6642669991,-1989.5191670271,-1824.0739091411 +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_101663,CN(CC(O)CO)C=O,3.74363,0.76182,0.70103,5.9976,73.86,-0.2347,0.0381,0.2728,1626.0198,0.168775,-477.434402,-477.423676,-477.422731,-477.471261,37.281,-1832.289256969,-1843.33278786,-1854.594064374,-1698.658077874 +gdb_108225,CCC12CCC1(C)C2C,2.04128,1.42235,1.117,0.3046,93.61,-0.2312,0.0819,0.3131,1299.9477,0.227776,-352.34584,-352.335439,-352.334495,-352.380708,39.439,-2334.6622947161,-2350.3550397881,-2364.581923836,-2167.4305187071 +gdb_107607,OCC12NC1CNC2=O,2.7432,1.61208,1.15772,4.8632,68.59,-0.2428,0.0143,0.2571,1050.2766,0.138264,-455.1566,-455.148742,-455.147798,-455.188952,30.111,-1646.3803030841,-1656.5578715551,-1666.040787563,-1529.925300337 +gdb_7676,CC1(O)CN2CCC12,3.57348,1.81086,1.64744,2.4227,70.38,-0.2067,0.0689,0.2756,882.4103,0.165247,-365.014367,-365.006577,-365.005632,-365.04626,30.405,-1745.913270628,-1757.911242708,-1768.580150726,-1618.805047588 +gdb_102976,OCC(COC=N)C=O,3.89708,0.71207,0.6276,3.8122,71.77,-0.2626,-0.0437,0.2189,1719.898,0.145021,-476.215705,-476.205508,-476.204564,-476.252797,34.272,-1695.3975411101,-1704.995918774,-1715.071830787,-1575.283533384 +gdb_15676,CCC1OCC=C1C,2.86884,1.76876,1.17599,1.651,77.83,-0.2241,0.0253,0.2494,1077.7959,0.176282,-349.022627,-349.013852,-349.012908,-349.05607,31.964,-1899.700666312,-1911.96972228,-1923.232253812,-1767.187708255 +gdb_88982,CC1NC1CN1CC1C,3.37624,0.85378,0.7676,0.6605,87.35,-0.2188,0.0819,0.3007,1602.1409,0.205085,-384.415812,-384.405721,-384.404777,-384.451635,37.161,-2081.362011776,-2095.4709241321,-2108.51181617,-1927.484254796 +gdb_119797,COCC1=CC2NC2C1,5.00008,0.84524,0.77334,1.5038,82.26,-0.2225,0.0208,0.2433,1520.7512,0.171305,-403.116273,-403.107558,-403.106614,-403.150267,32.387,-1906.012151834,-1918.318858342,-1929.580762365,-1771.0952067981 +gdb_36162,C#CCC12CC3C1CC23,3.56434,1.21879,1.11375,0.5798,85.2,-0.2573,0.0559,0.3132,1156.7016,0.158789,-348.646583,-348.638718,-348.637774,-348.679183,31.292,-1896.9000936451,-1908.8528850771,-1919.521793095,-1768.3580125401 +gdb_13313,C#CCC1COCO1,5.76328,1.20017,1.05989,1.3286,66.12,-0.2538,0.0502,0.304,1084.5598,0.129966,-383.700328,-383.692463,-383.691519,-383.733518,28.071,-1561.4645301861,-1570.749780859,-1579.6403283711,-1455.2787122241 +gdb_80886,CC1C2CC1(O)C1CC21,2.47448,1.71306,1.44257,1.3435,81.08,-0.2417,0.0714,0.313,1028.8426,0.183945,-387.050339,-387.042474,-387.04153,-387.081931,32.979,-2013.2421447721,-2026.9714141831,-2038.826314211,-1870.4405491511 +gdb_65834,CC1(CNC(=O)O1)C#N,3.10949,1.22143,1.16202,4.9832,65.87,-0.283,-0.0046,0.2784,1092.193,0.113005,-454.008169,-453.999982,-453.999038,-454.041126,29.963,-1553.5811346191,-1561.775147141,-1570.072071139,-1450.876736589 +gdb_111053,CCC12CC(O1)C2OC,3.04163,1.15429,0.98591,2.2509,79.99,-0.2299,0.0904,0.3203,1314.774,0.180318,-424.151688,-424.142215,-424.14127,-424.186404,34.856,-1940.16370165,-1952.8833090801,-1964.7375815991,-1799.066420473 +gdb_94599,C[NH+]1CCC1CC([O-])=O,2.9433,1.14216,0.9318,5.6668,76.04,-0.2484,0.022,0.2703,1293.7115,0.17143,-440.302598,-440.293639,-440.292694,-440.336871,33.049,-1886.2569134961,-1898.4098802991,-1909.671156813,-1751.259019799 +gdb_126573,CCCc1nc(on1)N,4.76703,0.81576,0.72999,2.6741,75.19,-0.2402,0.0107,0.2509,1569.9291,0.148202,-435.291551,-435.282538,-435.281593,-435.326002,32.764,-1718.7923316481,-1729.133679968,-1739.208964472,-1596.9169061591 +gdb_130890,c1nc(c(=O)on1)C=O,3.28845,1.52787,1.04319,4.0505,62.26,-0.2712,-0.1452,0.126,1011.0925,0.06456,-488.668283,-488.661062,-488.660118,-488.701049,25.096,-1204.30899771,-1209.554345441,-1215.479285419,-1127.9706453331 +gdb_48651,O=CC12CC1(CO2)C#C,2.56826,1.38055,1.12704,3.9009,76.18,-0.2487,-0.0431,0.2056,1099.3605,0.109836,-420.554554,-420.546317,-420.545373,-420.587526,30.616,-1566.4846021861,-1574.6484942761,-1582.945418274,-1464.4058306291 +gdb_38710,C1C2OC3CC12CC=C3,2.65491,2.14304,1.6125,1.7144,78.45,-0.2325,0.0063,0.2389,897.1149,0.16264,-385.866115,-385.859675,-385.85873,-385.89634,28.136,-1897.98254667,-1910.828910918,-1921.497191427,-1767.694108018 +gdb_97039,CN=C1OCC(=N)N1C,3.18097,1.31441,0.94661,1.8971,80.14,-0.2263,0.0092,0.2355,1233.4118,0.147887,-435.299968,-435.290476,-435.289532,-435.335612,32.566,-1724.074074901,-1734.11484641,-1744.190758423,-1602.947267649 +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_57048,CC(C#C)C1OCC1O,2.35885,1.42585,0.98096,1.5698,77.16,-0.2505,0.0401,0.2906,1221.9934,0.157067,-422.971682,-422.962129,-422.961185,-423.00619,35.261,-1827.5509365101,-1838.4432377321,-1849.11214575,-1699.6940952331 +gdb_11311,CC1CCC(C=O)=C1,5.11925,1.21863,1.03463,3.4963,77.51,-0.2467,-0.0532,0.1935,1141.2469,0.153961,-347.841369,-347.833415,-347.832471,-347.873832,29.311,-1786.302259904,-1797.3093952731,-1807.385934795,-1666.5453047991 +gdb_42711,O=C1C2C=CC11CCC21,2.59625,1.98799,1.65383,2.3999,77.36,-0.2365,-0.0005,0.2361,891.3475,0.137144,-384.634763,-384.628034,-384.62709,-384.665504,27.906,-1753.1497044161,-1764.0376130751,-1773.520529083,-1636.55602218 +gdb_115020,OCC1OC=NC11CC1,2.63411,1.45125,1.06056,0.3146,72.59,-0.2355,0.0141,0.2496,1140.417,0.148309,-439.079901,-439.071721,-439.070776,-439.113088,31.057,-1746.8551616371,-1757.719852463,-1767.795136967,-1624.546754938 +gdb_15842,OCCC(O)C1CC1,4.3696,0.95758,0.83499,0.2623,71.61,-0.257,0.0748,0.3317,1386.983,0.175425,-386.117335,-386.107757,-386.106813,-386.152207,34.279,-1822.4549359211,-1834.219474653,-1845.482006185,-1690.582664553 +gdb_108073,COC12CN3CC1(O)C23,2.68337,1.71123,1.29262,1.4471,71.71,-0.2152,0.0611,0.2762,1015.9966,0.146762,-438.981009,-438.972799,-438.971855,-439.013517,31.613,-1684.799541609,-1695.6454071651,-1705.721319178,-1562.065056299 +gdb_44901,O=C1NC2CC1C2C#N,4.35176,1.1675,1.10754,3.0912,69.94,-0.2626,-0.0107,0.2519,1075.1887,0.114935,-416.826852,-416.819823,-416.818879,-416.858333,27.34,-1576.478938029,-1585.4002334821,-1593.69715748,-1473.1043603871 +gdb_72679,NC12CCC1(OC2)C#N,2.35147,1.51527,1.46404,5.378,73.15,-0.2485,0.0006,0.2492,1014.5007,0.136097,-417.979925,-417.971564,-417.97062,-418.012884,31.491,-1672.191003272,-1682.053562225,-1691.536478233,-1556.37292216 +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_3984,CC(=NO)CCC=O,6.13298,0.79579,0.7401,2.2509,69.61,-0.2463,-0.0258,0.2205,1466.419,0.138576,-400.973076,-400.963491,-400.962547,-401.008934,32.368,-1583.6695636601,-1592.763424088,-1602.246967605,-1472.1643519051 +gdb_48112,O=CC(=O)C1CC2CN12,3.18966,1.22127,1.11946,1.8427,69.85,-0.2474,-0.1021,0.1453,1120.4264,0.123235,-437.844678,-437.836566,-437.835622,-437.878335,29.302,-1599.5932320441,-1608.7234879941,-1617.613407997,-1490.950716347 +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_60492,CC(C)OCCNC=O,4.22475,0.62863,0.57256,4.1687,81.89,-0.2469,0.036,0.2829,1963.2732,0.192105,-441.514038,-441.503089,-441.502144,-441.55203,38.182,-2018.5947965421,-2031.276125923,-2043.723394447,-1872.559647044 +gdb_132469,c1cc(oc(=O)c1O)F,3.32394,1.39177,0.98101,2.7163,62.07,-0.2235,-0.0559,0.1675,1058.0178,0.077239,-517.787527,-517.780625,-517.779681,-517.818962,26.325,-1343.108340929,-1349.443044284,-1355.960980267,-1259.6967071041 +gdb_29,CC#CC,80.28766,3.3688,3.3688,0.0,42.32,-0.2412,0.0684,0.3096,400.2236,0.083896,-155.908941,-155.90318,-155.902236,-155.937641,17.447,-953.948594435,-959.221552562,-964.55663408,-895.336743799 +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_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_127671,Cn1c(ncn1)CC=O,3.11658,1.29155,1.00483,1.3912,71.5,-0.2547,-0.0461,0.2086,1150.9272,0.124985,-434.103166,-434.094641,-434.093697,-434.137563,29.263,-1600.921668597,-1609.792135821,-1618.682055824,-1492.383319394 +gdb_111814,CCC1C2CCC2C1=O,2.64922,1.34742,1.05744,2.7412,82.44,-0.2316,-0.0179,0.2138,1228.5046,0.182458,-387.089685,-387.08081,-387.079866,-387.123823,33.373,-2037.932113886,-2051.0275992071,-2062.882499235,-1896.7281561791 +gdb_38799,C1C2OC3C2C2OC1C32,3.1469,2.168,1.80624,0.714,68.74,-0.2401,0.0648,0.3049,803.0009,0.139661,-421.765901,-421.760401,-421.759457,-421.795451,24.314,-1698.7641268951,-1710.422616606,-1719.905532614,-1581.167057768 +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_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_118185,CCCC(C)NC(C)=O,2.1206,0.87774,0.71934,3.3524,87.65,-0.2386,0.0387,0.2772,1743.4729,0.214913,-405.603008,-405.591258,-405.590314,-405.641705,41.127,-2210.757505121,-2224.71393279,-2238.347820833,-2052.0498113681 +gdb_55248,NC(=O)C1COC(=O)N1,3.33394,1.24282,1.03043,7.2938,61.27,-0.2638,0.0018,0.2656,1122.5969,0.113901,-491.162263,-491.153904,-491.15296,-491.196311,29.798,-1513.6006537021,-1521.686107167,-1529.983031165,-1411.324844319 +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_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_45394,O=C1CC2NCC12C#N,2.19207,1.74075,1.27961,4.6995,71.0,-0.2555,-0.0492,0.2063,1007.2976,0.112955,-416.793336,-416.785595,-416.78465,-416.82599,28.674,-1555.4473463851,-1563.9218554301,-1572.218151919,-1452.8088368 +gdb_53154,CC#CC1C2OC1C2=O,6.74654,0.78392,0.76701,3.2068,76.31,-0.2488,-0.0171,0.2317,1475.5821,0.109954,-420.534653,-420.526035,-420.525091,-420.570031,30.112,-1553.9965455771,-1561.921356738,-1570.218280736,-1453.427560674 +gdb_41599,C1CC2C1C21CC=CC1,3.85383,1.26503,1.1332,0.2161,86.97,-0.2313,0.0326,0.2639,1156.4472,0.18459,-349.936285,-349.928643,-349.927699,-349.969043,30.865,-2078.348086049,-2092.2179174761,-2104.072817504,-1936.5341895941 +gdb_91960,OC1CC2CC2C11CO1,2.32437,1.73519,1.34075,2.3783,74.22,-0.2498,0.0515,0.3013,1027.9696,0.159465,-422.997613,-422.98947,-422.988526,-423.03025,31.787,-1843.8228723891,-1855.599961301,-1866.268869319,-1714.7919617731 +gdb_28717,Cc1[nH]c(cn1)CC=O,3.33601,1.14172,0.86671,2.9958,76.78,-0.2088,-0.0397,0.1691,1301.5943,0.135853,-418.069106,-418.060359,-418.059415,-418.103591,30.971,-1728.152883401,-1737.7732238801,-1747.256139888,-1613.292381023 +gdb_72691,OC12CCC1(CC2)C=O,2.27768,1.50017,1.44031,2.1741,76.65,-0.2372,-0.027,0.2102,1048.8248,0.158177,-423.015644,-423.007033,-423.006089,-423.049205,32.768,-1855.1374871681,-1866.620901868,-1877.289809886,-1726.686394868 +gdb_1613,CC(C#N)N(C)C,3.94854,1.91568,1.64767,4.1669,64.73,-0.2273,0.029,0.2563,833.0949,0.147068,-305.897998,-305.889567,-305.888623,-305.930279,29.885,-1564.810408174,-1574.628413988,-1584.112585014,-1453.70617467 +gdb_116410,COC1CCOCC1=O,2.846,1.31058,0.96574,2.8374,72.44,-0.2292,-0.0268,0.2024,1229.0673,0.158819,-460.167021,-460.158192,-460.157248,-460.200795,32.348,-1813.4520642981,-1824.7980545271,-1835.466962545,-1684.878607743 +gdb_98,C1CC(C1)O,10.09703,4.26865,3.40487,1.4604,45.55,-0.256,0.0801,0.3361,413.9118,0.115063,-232.333258,-232.328097,-232.327153,-232.361103,19.023,-1179.344807163,-1187.659928922,-1194.773370946,-1097.442332483 +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_128594,COc1cnc(nn1)O,5.19577,1.09313,0.90828,2.8195,68.37,-0.2398,-0.072,0.1679,1204.3653,0.101588,-470.018312,-470.010708,-470.009764,-470.050688,27.844,-1411.341787062,-1419.0124570781,-1426.7163850711,-1314.65018027 +gdb_124355,CC(=O)N1N=NOC1=N,2.89834,1.62465,1.0478,2.0898,63.44,-0.2701,-0.0716,0.1985,1045.8759,0.087415,-486.037689,-486.029755,-486.028811,-486.070828,28.021,-1274.896857611,-1281.471269404,-1288.582201392,-1185.061414153 +gdb_100057,CCC(C)(C)C1CCC1,2.81715,1.00527,0.9149,0.0744,95.63,-0.2781,0.0766,0.3547,1492.5418,0.251219,-353.557697,-353.546924,-353.54598,-353.593115,41.449,-2467.2618490151,-2484.4982662271,-2499.911142285,-2287.0042411841 +gdb_72267,CC12OC3CCC1OC23,2.7504,1.86828,1.65934,0.2428,73.23,-0.2377,0.069,0.3068,922.497,0.160898,-423.004108,-422.997026,-422.996082,-423.035103,29.254,-1847.898543344,-1860.341419305,-1871.010327323,-1717.83726295 +gdb_133330,NC1=C(F)N=NNC1=O,2.44388,1.89149,1.06663,2.2754,63.3,-0.2303,-0.0641,0.1663,986.2997,0.078148,-510.100732,-510.093448,-510.092504,-510.132425,27.33,-1217.897077596,-1223.990817495,-1230.508753478,-1133.926960761 +gdb_100539,CN(C)C(=O)C(O)CO,2.02754,1.3354,0.93038,3.5528,73.48,-0.2425,0.0171,0.2596,1317.5941,0.168938,-477.438502,-477.42773,-477.426786,-477.474946,37.703,-1834.8620438691,-1845.876709346,-1857.138613369,-1700.970448539 +gdb_81893,CC1C2NC2(C=O)C1O,3.24335,1.23353,1.05579,2.1406,74.25,-0.251,-0.041,0.21,1167.4978,0.146832,-439.054369,-439.045636,-439.044692,-439.087685,32.545,-1730.8336018491,-1741.3512801981,-1751.427192211,-1608.6061438111 +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_101070,COC(C)C1(CN1)C#N,2.21592,1.24791,1.09481,5.6086,76.63,-0.2701,0.0219,0.2919,1240.5515,0.157395,-419.179281,-419.169352,-419.168407,-419.214566,35.276,-1796.9460675621,-1807.6017978911,-1818.2700784,-1669.2166106121 +gdb_66904,CC12C3N=CN1C=NC23,2.59906,2.17832,1.85477,1.7543,70.76,-0.2306,-0.0276,0.203,831.3444,0.126399,-396.905215,-396.898587,-396.897643,-396.935835,26.748,-1613.381487301,-1623.4429666071,-1632.33288661,-1502.729060277 +gdb_55583,CC(=N)OC(=O)NC=O,4.06387,0.94616,0.77113,6.9602,66.82,-0.2615,-0.0353,0.2262,1400.9558,0.110428,-491.150274,-491.141081,-491.140137,-491.185503,31.309,-1506.0774483011,-1513.63955926,-1521.936483258,-1404.542727047 +gdb_100312,CCC(C)(OC)C1CC1,2.20103,1.26891,1.03788,1.0928,88.55,-0.2427,0.0822,0.325,1344.7075,0.226676,-389.471946,-389.461025,-389.46008,-389.50761,40.951,-2277.1190919071,-2292.4849047901,-2306.711161329,-2110.13078939 +gdb_46036,N=C1CCC(O1)C1CC1,3.61757,1.07041,0.91354,3.3392,80.71,-0.2509,0.0344,0.2852,1322.6183,0.17263,-403.163614,-403.155301,-403.154357,-403.197206,31.746,-1935.719055403,-1948.2780205291,-1959.539924552,-1800.549851749 +gdb_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_69757,CC12OC1C1OC(=N)C21,3.15304,1.5732,1.31943,3.7353,69.45,-0.2596,0.0204,0.2801,988.5506,0.123666,-437.831965,-437.824604,-437.82366,-437.863635,28.719,-1591.6157101271,-1601.217225336,-1610.107145339,-1481.726334047 +gdb_69357,CC12CC(C)(C=O)C1O2,3.55446,1.14813,1.03084,3.5106,76.33,-0.2377,-0.0219,0.2158,1217.2493,0.15608,-423.00877,-422.99956,-422.998616,-423.042512,34.329,-1850.8239903021,-1861.9315271111,-1872.6004351291,-1722.4864771311 +gdb_67949,CC12OC(=N)C1CC=C2,2.35436,1.85293,1.31165,2.9131,77.84,-0.2523,-0.0012,0.2512,1021.1944,0.148545,-401.971398,-401.963667,-401.962722,-402.003422,30.436,-1815.444405373,-1826.591475249,-1836.666759753,-1692.662229379 +gdb_29683,CN1C(=O)OC=NC1=N,2.46409,2.03026,1.12089,1.4629,66.18,-0.2671,-0.0525,0.2146,995.5637,0.1028,-470.07273,-470.065126,-470.064182,-470.105322,27.404,-1445.489571824,-1453.16024184,-1460.8641698331,-1348.933506976 +gdb_95773,CC1CC=C(C)CCO1,3.05583,1.14317,0.88827,0.9816,89.14,-0.2231,0.0249,0.248,1395.0623,0.205775,-388.308827,-388.299335,-388.298391,-388.342918,36.416,-2175.1030712501,-2189.5884890061,-2202.629381044,-2020.4986588481 +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_95709,CC1COCC(=N)OC1,3.03846,1.26006,0.96677,3.6706,77.36,-0.2549,0.0213,0.2762,1249.4169,0.172151,-440.28779,-440.279089,-440.278145,-440.321294,32.895,-1876.964760224,-1889.279624349,-1900.541528372,-1741.4843121061 +gdb_9580,CC1(CC1C#N)C=O,4.29932,1.30005,1.21189,3.1893,67.89,-0.2716,-0.0445,0.2271,1002.2942,0.117304,-362.681524,-362.673395,-362.672451,-362.71412,28.974,-1537.7365323691,-1545.9675679221,-1554.265119429,-1437.8113717 +gdb_131690,c1c(c(no1)CO)CO,1.99106,1.54702,0.91422,2.8284,66.69,-0.2523,-0.0087,0.2436,1220.4245,0.123818,-475.000733,-474.991859,-474.990914,-475.035357,31.192,-1560.8432962761,-1569.494762859,-1578.384055353,-1452.55155811 +gdb_35179,N#CC1OC11C2CC1C2,3.8252,1.22603,1.10655,4.155,74.4,-0.2873,-0.0051,0.2822,1103.5052,0.12487,-400.680259,-400.673047,-400.672103,-400.712129,27.937,-1633.094682536,-1642.790324095,-1651.680244098,-1523.586831928 +gdb_133684,CC(CC(F)(F)F)C#C,2.47766,1.11642,0.9129,2.1481,63.19,-0.2682,0.0471,0.3153,1272.8481,0.118367,-532.234766,-532.225345,-532.224401,-532.269856,33.909,-1566.2831717971,-1574.592018466,-1583.481938469,-1458.8536309971 +gdb_115819,CCC1CCC2(CC2)O1,2.97475,1.12236,0.92373,1.3925,86.51,-0.2195,0.0888,0.3084,1385.4853,0.205698,-388.295373,-388.286076,-388.285132,-388.330701,35.594,-2166.660565164,-2181.2683471751,-2194.309239213,-2012.832381395 +gdb_4388,Cc1ccnc(=O)o1,3.81554,2.03206,1.33688,5.9386,64.09,-0.2565,-0.0733,0.1832,859.0955,0.095683,-398.663579,-398.656725,-398.655781,-398.69498,24.735,-1390.1426505151,-1397.396027046,-1404.507586543,-1302.582554691 +gdb_79141,CC1CC2C3C(O)C1N23,2.39672,1.89636,1.45482,1.6744,76.86,-0.236,0.0565,0.2924,989.2581,0.173215,-403.118533,-403.110807,-403.109863,-403.150233,31.279,-1907.4303221741,-1920.3576350831,-1931.619539106,-1771.0738714921 +gdb_120827,COCC1CC1NC=O,2.4831,0.9853,0.78356,3.0977,77.16,-0.2447,0.023,0.2677,1500.3645,0.169558,-440.279383,-440.269311,-440.268367,-440.315816,35.028,-1871.6892920611,-1883.1438413471,-1894.40574537,-1738.046817804 +gdb_32638,CCn1cc(nc1)C=O,5.07756,0.87343,0.79264,7.5689,79.64,-0.2378,-0.0336,0.2042,1437.528,0.136656,-418.060095,-418.051573,-418.050629,-418.094217,30.326,-1722.498399802,-1732.2599298061,-1741.742845814,-1607.410111657 +gdb_50200,O=CC1NC2C1NC2=O,3.00042,1.40264,1.20217,4.5901,65.19,-0.2371,-0.0397,0.1974,1028.108,0.112675,-453.9299,-453.922208,-453.921263,-453.96278,28.276,-1504.466632698,-1512.9712621751,-1521.267558664,-1401.713916475 +gdb_59561,CC(O)C1CC2CC1O2,3.27884,1.21847,1.06047,1.5322,77.8,-0.2418,0.0759,0.3177,1213.0784,0.183216,-424.206284,-424.197819,-424.196875,-424.239253,33.314,-1974.4231830141,-1987.775319516,-1999.630219544,-1832.229643614 +gdb_10514,CCC1(CC1)CCO,2.60092,1.33768,1.03025,1.3994,78.05,-0.2608,0.079,0.3398,1237.9119,0.199128,-350.192332,-350.18265,-350.181706,-350.227012,35.561,-2005.8494612431,-2019.3264720361,-2031.774995578,-1860.7417700471 +gdb_46023,C1C(=CNC(=O)N1)C#N,5.22189,1.01406,0.85618,1.8173,73.55,-0.2386,-0.0445,0.1942,1233.8482,0.103916,-432.940691,-432.932851,-432.931907,-432.973811,28.255,-1499.3097637361,-1506.832969137,-1514.53689713,-1403.341047312 +gdb_83001,CC1C2CC3COC3C12,2.50253,1.73315,1.49782,1.7686,80.41,-0.2407,0.0693,0.31,1008.624,0.185107,-387.066328,-387.058643,-387.057699,-387.098287,30.878,-2023.2753861731,-2037.1176072041,-2048.972507232,-1880.7040863551 +gdb_48247,C1C(CO1)N(C=O)C=O,2.37663,1.31371,0.96525,1.9065,66.9,-0.2691,-0.0464,0.2227,1198.422,0.123993,-475.035388,-475.026992,-475.026048,-475.069335,29.366,-1582.5896206711,-1591.541036556,-1600.430956559,-1473.873058912 +gdb_93598,OC1CNC(=NC1)C#N,4.87891,0.98434,0.84274,4.5874,72.84,-0.2451,-0.037,0.208,1289.5328,0.125518,-434.083692,-434.075045,-434.074101,-434.117308,31.203,-1588.701558331,-1597.495469457,-1606.38538946,-1479.673124599 +gdb_126166,CCC([NH3+])C1=NC=N[N-]1,3.97136,1.0137,0.83494,3.6691,76.84,-0.2493,0.0167,0.266,1380.8757,0.1622,-415.417744,-415.408941,-415.407997,-415.451658,32.43,-1785.7086363901,-1797.0703143441,-1807.739222362,-1656.758674435 +gdb_106665,CC12NC1(CO)CC2O,2.75636,1.18647,1.00762,0.6872,75.2,-0.2459,0.0664,0.3124,1249.7499,0.169777,-440.240425,-440.230855,-440.229911,-440.274843,35.78,-1847.2427964391,-1859.0123552431,-1870.274259266,-1712.335891547 +gdb_113822,CCC1NC1C1OC1C,4.14854,0.78662,0.71288,1.7283,84.4,-0.2475,0.0708,0.3183,1678.8922,0.192885,-404.308581,-404.298528,-404.297584,-404.344642,36.51,-2026.344532692,-2039.588737646,-2052.036633679,-1879.3536869871 +gdb_78271,CC1C2C3C(O)C3C12C,2.27731,1.62778,1.21954,1.5115,83.54,-0.2008,0.0676,0.2684,1131.2462,0.180844,-387.003453,-386.994151,-386.993207,-387.037133,35.783,-1983.820757798,-1996.6482967761,-2008.503196804,-1842.329400969 +gdb_4833,CCc1cnc(o1)C,4.59854,1.39125,1.14477,1.7932,71.71,-0.224,0.0126,0.2366,1078.0571,0.142339,-363.917206,-363.90907,-363.908125,-363.950241,28.92,-1685.286488593,-1695.290237071,-1704.773153079,-1572.2658426031 +gdb_57327,CC(C)(O)C(C#C)C#N,1.83037,1.63257,1.07635,4.6341,77.35,-0.2832,0.0133,0.2965,1178.3146,0.143112,-401.929183,-401.918702,-401.917758,-401.964118,38.189,-1788.9541129381,-1798.375533064,-1808.451445077,-1667.998615643 +gdb_1748,CC1(CCO)CO1,5.15211,1.50126,1.3437,1.6712,60.11,-0.26,0.0772,0.3372,928.774,0.146606,-346.83159,-346.823432,-346.822488,-346.864163,29.114,-1547.3380475781,-1557.3273633491,-1566.811534375,-1436.5212131961 +gdb_123644,C1C2NC2C2=CN=NN12,4.19052,1.61596,1.2698,6.109,70.46,-0.2459,-0.001,0.2449,936.4821,0.117315,-412.959995,-412.953944,-412.952999,-412.990432,24.184,-1499.152258977,-1508.686630723,-1516.982927212,-1394.762371773 +gdb_73687,CC12COCC1OCO2,2.33959,1.85863,1.406,0.2372,69.39,-0.2447,0.0761,0.3208,991.3822,0.160761,-460.169488,-460.161768,-460.160823,-460.201652,30.013,-1815.0001290011,-1827.042026711,-1837.71030722,-1685.4163829561 +gdb_100398,CC(N=C(N)CO)C#N,2.46044,0.98195,0.80958,7.0887,75.92,-0.2617,0.0011,0.2628,1448.4652,0.145476,-435.281086,-435.270607,-435.269662,-435.317373,36.818,-1712.225449963,-1721.646870089,-1731.722154593,-1591.502130998 +gdb_13245,O=CC#CC1CCO1,7.86118,0.8151,0.782,3.2922,70.4,-0.2677,-0.0655,0.2022,1394.0217,0.105728,-382.489299,-382.481199,-382.480255,-382.52369,26.619,-1429.3845533391,-1436.7452339091,-1444.449789411,-1337.3233354581 +gdb_95313,CC1OCC2COC1C2,2.63875,1.69963,1.47618,2.0683,76.76,-0.2385,0.0754,0.3139,1008.8309,0.185523,-424.239513,-424.231878,-424.230934,-424.271214,30.949,-1995.2746795751,-2009.1476485471,-2021.002548575,-1852.2854587631 +gdb_80786,OC1C2CC1(C#N)C2=O,2.04162,1.83764,1.18082,5.802,68.24,-0.2649,-0.0234,0.2415,1021.6711,0.100639,-436.654608,-436.646884,-436.64594,-436.686873,28.845,-1480.6652163281,-1488.261840282,-1495.965768275,-1384.5201698751 +gdb_31173,CCc1c(cc[nH]1)C=O,2.17383,1.41872,0.91635,5.6686,83.09,-0.2197,-0.0242,0.1955,1275.9654,0.148385,-402.011362,-402.002608,-402.001664,-402.045569,32.035,-1840.5221750491,-1851.0273032181,-1861.103215231,-1719.1098512021 +gdb_83011,OC1C2OC3COC3C12,2.64266,1.94287,1.64616,2.5639,66.05,-0.2326,0.0508,0.2834,880.5229,0.137791,-458.914004,-458.907219,-458.906275,-458.945077,27.497,-1655.0242395591,-1665.875752696,-1675.358668704,-1538.126842967 +gdb_6247,C#CC(=N)NC(=O)N,4.83599,1.26215,1.00092,3.5836,65.23,-0.2567,-0.0466,0.2101,1074.2116,0.095279,-394.799402,-394.79129,-394.790346,-394.832238,29.253,-1314.497695583,-1320.961038283,-1328.07259778,-1227.477885008 +gdb_68665,CC12OC(CC=C1)C2=O,2.38171,1.87222,1.49639,2.1053,73.34,-0.2354,-0.0197,0.2157,958.576,0.135653,-421.832801,-421.825099,-421.824154,-421.864665,29.982,-1740.7444789951,-1751.0211938881,-1760.503482387,-1624.599465694 +gdb_5711,c1coc2c1COC2,4.95607,2.02513,1.46413,1.4358,63.27,-0.217,0.0138,0.2308,800.1599,0.109712,-382.550085,-382.544008,-382.543064,-382.580479,22.819,-1467.5283154131,-1476.15844669,-1483.863002192,-1372.958944059 +gdb_5304,CC(C)c1cnco1,4.42948,1.39518,1.38046,2.1004,69.81,-0.2352,0.0077,0.2429,985.0918,0.142912,-363.90563,-363.897853,-363.896909,-363.938086,28.361,-1678.022444409,-1688.2514686181,-1697.735012135,-1564.6384707081 +gdb_73422,OC12CCC3C4C1N4C23,2.57602,2.31715,1.57377,2.9604,72.49,-0.2362,0.0655,0.3017,878.2873,0.15013,-401.895341,-401.888699,-401.887754,-401.925928,27.955,-1767.71795336,-1779.548380537,-1789.623665041,-1644.0340469331 +gdb_18686,O=C1NCCC2CC12,3.07701,2.31078,1.47079,3.8305,68.11,-0.2342,0.0243,0.2585,857.1063,0.145651,-363.896429,-363.889637,-363.888693,-363.927451,26.541,-1672.2487341,-1683.095854674,-1692.579398191,-1557.964912493 +gdb_85190,CC1CC(=O)C1CC#C,2.65277,1.15684,0.89998,3.1288,81.75,-0.2376,-0.0194,0.2182,1328.2604,0.156457,-385.867295,-385.857745,-385.856801,-385.90225,35.131,-1898.7230072901,-1909.6178185481,-1920.286726566,-1771.402686208 +gdb_105057,CCC1(CO1)C1(C)CO1,2.54455,1.37852,1.03834,0.1389,77.81,-0.2586,0.0791,0.3377,1232.8417,0.180238,-424.188964,-424.179403,-424.178459,-424.223503,36.122,-1963.5547271341,-1976.219113772,-1988.0740138,-1822.346376864 +gdb_52362,C(CNC(=N)C#N)C=O,5.79169,0.57287,0.52986,0.9052,74.78,-0.2627,-0.0501,0.2126,1925.76,0.122692,-434.083904,-434.074018,-434.073074,-434.120817,32.991,-1588.834590239,-1596.8510177141,-1605.740937717,-1481.87505368 +gdb_69390,NC12CC1N(C=O)C2=N,3.3207,1.32763,1.04604,3.7445,73.39,-0.2436,-0.0197,0.224,1119.8966,0.124656,-434.051144,-434.042839,-434.041895,-434.084161,30.809,-1568.277395399,-1577.285914603,-1586.175834606,-1458.873083776 +gdb_4161,OCC1CCC1=NO,2.61063,1.80707,1.13007,2.0261,68.39,-0.2484,-0.0033,0.2451,1036.252,0.14151,-400.94272,-400.934458,-400.933514,-400.975663,30.357,-1564.6209004561,-1574.5449552911,-1584.028498808,-1451.286499966 +gdb_8768,CC(C=O)C(C)C#N,2.49487,1.70428,1.07607,5.183,69.02,-0.2618,-0.0381,0.2237,1083.5461,0.139473,-363.891296,-363.881913,-363.880969,-363.926246,32.155,-1669.0277304031,-1678.248975158,-1687.732518675,-1557.208764148 +gdb_6502,CC(O)CC1(C)CC1,3.49097,1.27495,1.07623,1.4856,78.64,-0.2555,0.0698,0.3253,1202.8406,0.198402,-350.199523,-350.189905,-350.188961,-350.233648,36.27,-2010.361878462,-2023.879049831,-2036.327573373,-1864.905919771 +gdb_118404,CCN=C(COC)OC,2.65292,0.92254,0.79332,2.2496,82.59,-0.2333,0.0218,0.2551,1575.387,0.191126,-441.459671,-441.448247,-441.447303,-441.49876,38.623,-1984.4790147391,-1996.862277345,-2009.310173378,-1839.132242614 +gdb_130217,C(C#N)c1c(n[nH]n1)N,3.24747,1.30666,0.99803,2.4241,67.42,-0.2278,-0.0112,0.2166,1113.5415,0.10353,-429.067488,-429.059514,-429.05857,-429.100506,28.904,-1418.00091257,-1425.439404256,-1433.143332249,-1321.608000062 +gdb_35513,C#CC1OC2CCC1O2,3.20121,1.48429,1.37975,1.6706,72.1,-0.2514,0.0285,0.2799,986.1777,0.137414,-421.798186,-421.790991,-421.790047,-421.829822,28.705,-1719.0232549601,-1729.6181169161,-1739.101032924,-1602.735169607 +gdb_45486,O=C1CC2COC3C2C13,2.99427,1.70902,1.50905,3.9121,70.72,-0.2348,-0.0129,0.2219,921.1257,0.138489,-421.843269,-421.836707,-421.835763,-421.874323,26.664,-1747.3132432071,-1758.3053183601,-1767.788234368,-1630.6599476161 +gdb_28866,Cc1cncc(c1C)N,2.26104,1.78487,1.01106,3.3242,87.02,-0.2073,-0.0079,0.1994,1174.5559,0.160717,-382.14302,-382.134214,-382.13327,-382.176011,33.726,-1910.867816476,-1922.228866921,-1932.897774939,-1781.9548775521 +gdb_16577,C1OC2CCCC1O2,2.98235,2.57205,2.1043,1.563,65.59,-0.2473,0.0825,0.3298,752.9939,0.157837,-384.962193,-384.956039,-384.955094,-384.992161,25.217,-1725.4445545571,-1737.580578617,-1747.65649063,-1603.8659408251 +gdb_117137,CCOC(=N)N(C)C=O,3.84969,0.85786,0.72518,2.8269,76.32,-0.2549,-0.0092,0.2456,1560.0308,0.157726,-456.381499,-456.371263,-456.370319,-456.417554,35.39,-1787.163829761,-1797.626287318,-1808.295195336,-1659.6615310691 +gdb_53684,CC#CCCOC(=O)C,6.21264,0.51391,0.4803,1.8015,82.17,-0.25,0.0164,0.2664,2264.2207,0.155482,-423.047186,-423.03591,-423.034965,-423.087418,36.624,-1874.9303760461,-1884.7414792611,-1895.40975977,-1750.6653962851 +gdb_52824,CC#CC1(C)COC1=N,2.65232,0.99505,0.94961,2.4827,82.43,-0.2508,0.0218,0.2726,1383.199,0.145669,-401.926385,-401.916544,-401.915599,-401.9625,34.422,-1787.198342756,-1797.0213686421,-1807.096653146,-1666.983306081 +gdb_5493,Cc1cocc1C#C,3.47432,1.90067,1.23796,0.6722,71.8,-0.2214,-0.0054,0.216,924.6742,0.106556,-345.407691,-345.400236,-345.399292,-345.439393,27.587,-1514.85065163,-1522.616703014,-1530.321258516,-1421.35808572 +gdb_133426,FC1=NNC(=N)C(=N)N1,3.15421,1.43595,0.98674,2.7909,66.43,-0.2203,-0.0343,0.1859,1068.9711,0.090332,-490.204844,-490.197304,-490.19636,-490.237487,28.137,-1270.957356109,-1277.779006448,-1284.889938436,-1180.845808691 +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_75673,OC1C(=O)C2CC12C#C,2.87975,1.29034,1.13051,1.5943,74.6,-0.2394,-0.0303,0.2091,1099.4589,0.110187,-420.575055,-420.566597,-420.565653,-420.608125,31.618,-1579.3491641951,-1587.374376796,-1595.671300794,-1477.33188852 +gdb_105088,CCC1(CO1)C1OC1C,2.91438,1.10456,1.04782,2.1756,78.48,-0.2598,0.0831,0.3429,1297.587,0.18012,-424.191924,-424.182183,-424.181239,-424.226831,35.909,-1965.412153774,-1977.963588792,-1989.8184888201,-1824.434726816 +gdb_16660,CC1C2CN2CC1O,2.84353,2.24622,1.69845,2.5489,69.99,-0.2239,0.0623,0.2863,854.3338,0.167031,-365.043943,-365.036451,-365.035507,-365.075132,29.725,-1764.472476812,-1776.657446574,-1787.326982101,-1636.922487436 +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_68651,OC12CC(OC1=O)C=C2,2.57516,2.05163,1.56472,3.2557,64.01,-0.2576,-0.0292,0.2285,866.1812,0.114094,-457.79518,-457.788561,-457.787616,-457.825816,27.215,-1580.8037300571,-1589.9823042001,-1598.2786006891,-1477.003073804 +gdb_59297,CC(C)C1C=CCC1O,2.59106,1.28959,0.97627,1.3455,86.93,-0.2443,0.0181,0.2624,1307.5206,0.20546,-388.307536,-388.297928,-388.296984,-388.341607,37.247,-2174.2929571311,-2188.7055838431,-2201.746475881,-2019.6759945491 +gdb_37399,C1C2C3OC4C3CC4N12,2.88597,2.22711,1.8004,1.1736,73.54,-0.2077,0.0633,0.271,829.9634,0.151252,-401.873904,-401.868052,-401.867108,-401.903667,25.894,-1754.266042927,-1766.592202214,-1776.668114227,-1630.065069084 +gdb_41309,C1CC23OC4CC2NC134,3.11696,2.09722,1.75974,1.3725,73.67,-0.2123,0.0655,0.2778,841.95,0.150383,-401.832405,-401.826243,-401.825299,-401.862393,27.006,-1728.2250469361,-1740.356678433,-1750.432590446,-1604.165262618 +gdb_52376,C#CC(=O)CCNC=O,3.49489,0.75374,0.67269,3.675,73.47,-0.2571,-0.0601,0.1971,1615.2137,0.12138,-437.887938,-437.878028,-437.877083,-437.924493,33.685,-1626.7392713841,-1634.741266152,-1643.630558646,-1519.915276769 +gdb_109034,CC1C2CC2C=C1CO,2.66617,1.31629,0.98227,1.4927,84.32,-0.2144,0.0292,0.2436,1258.075,0.182718,-387.084921,-387.075936,-387.074992,-387.118481,34.473,-2034.9426610101,-2047.9691203411,-2059.824020369,-1893.376003101 +gdb_46983,N=C1OCC2COC1C2,2.72396,1.79742,1.46103,4.142,72.46,-0.2526,0.0198,0.2724,950.1789,0.151248,-439.103472,-439.096414,-439.09547,-439.135028,27.873,-1761.6461762761,-1773.2149322001,-1783.290844213,-1638.314302398 +gdb_51577,O=CNC1CC1C1CO1,3.72968,0.96304,0.85595,4.4034,74.89,-0.2334,0.035,0.2684,1354.732,0.147499,-439.068811,-439.060144,-439.0592,-439.103216,31.603,-1739.896086827,-1750.45518077,-1760.531092783,-1618.35198609 +gdb_45227,O=C1OC2CC3OC1C23,3.27566,1.84518,1.47313,4.911,63.44,-0.2574,-0.0131,0.2443,872.8643,0.114812,-457.764958,-457.758807,-457.757863,-457.795544,24.666,-1561.8391530591,-1571.3114014141,-1579.608325412,-1458.007121356 +gdb_4943,CCn1ccc(c1)C,4.92644,1.27053,1.10875,1.8906,79.46,-0.1953,0.0503,0.2456,1144.5686,0.165985,-327.972209,-327.96369,-327.962745,-328.005688,31.12,-1856.134598969,-1867.675744497,-1878.344652515,-1730.277628875 +gdb_25017,N=C1NC=C(O1)C1CC1,3.96638,1.12169,0.93937,3.4243,78.5,-0.1835,0.0325,0.2159,1244.0863,0.136907,-418.021763,-418.01353,-418.012586,-418.055225,30.802,-1698.444724814,-1708.387604919,-1717.870520927,-1582.942280729 +gdb_18203,N#CC1CCN2CC12,4.29132,1.67926,1.39707,3.0388,67.92,-0.2503,0.0318,0.2821,887.4685,0.133273,-342.782212,-342.775493,-342.774549,-342.813174,25.757,-1588.648220066,-1598.652596053,-1607.543143565,-1480.960145558 +gdb_87026,CC1OC1(C#N)C(C)=O,2.17911,1.51333,1.0588,5.0902,70.77,-0.2718,-0.0483,0.2236,1160.9061,0.120365,-437.896818,-437.887181,-437.886237,-437.93178,33.502,-1632.311551304,-1640.4848560291,-1649.374776032,-1524.4879348521 +gdb_59522,CC(O)C1CC2(C)NC12,3.66878,1.00133,0.88265,2.5944,83.03,-0.2194,0.0743,0.2937,1407.3377,0.193013,-404.310232,-404.300528,-404.299583,-404.344459,37.036,-2027.3805500511,-2040.843755646,-2053.29102417,-1879.23885284 +gdb_101118,CCC(C)C12CC1CO2,3.09141,1.07857,0.9268,1.4702,85.89,-0.2286,0.0854,0.314,1389.534,0.204641,-388.25723,-388.247548,-388.246604,-388.29189,36.658,-2142.7254893771,-2157.0916804231,-2170.132572461,-1988.4781295961 +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_117045,CCCC(=O)C(=O)OC,4.51407,0.73271,0.64031,1.0874,73.9,-0.2498,-0.0681,0.1817,1769.291,0.155695,-460.211902,-460.201197,-460.200252,-460.249415,35.936,-1841.6152957271,-1851.784079072,-1862.452359581,-1715.388095323 +gdb_57335,CC(C)(O)C(C)(N)C#N,2.00414,1.46063,1.30659,4.4279,78.03,-0.2542,0.0303,0.2845,1143.7902,0.179229,-420.421668,-420.410657,-420.409713,-420.456494,41.354,-1948.7034716311,-1960.45734271,-1972.312242738,-1807.3150262781 +gdb_20493,c1c2c(no1)COC2,5.05768,2.01818,1.47098,2.386,59.14,-0.2569,-0.0214,0.2355,780.5164,0.097747,-398.576763,-398.570825,-398.569881,-398.607333,21.848,-1335.6648291711,-1343.4930039461,-1350.604563443,-1247.583273368 +gdb_56943,OC(C#C)C1CC1C#C,2.19492,1.24945,0.96283,1.6413,80.55,-0.2471,0.0283,0.2754,1264.4922,0.132491,-384.59803,-384.588387,-384.587443,-384.63288,35.679,-1730.099416319,-1739.158763752,-1748.64167976,-1616.0841685641 +gdb_106463,CCC12CC(C1)C=CC2,3.07722,1.34439,1.16825,0.2624,89.56,-0.2294,0.0246,0.2539,1181.6083,0.207766,-351.162207,-351.153928,-351.152983,-351.194649,33.933,-2219.7735544331,-2235.0207681151,-2248.061032644,-2064.3904033621 +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_67713,OC12C3CCC1OCC23,2.19588,1.96087,1.68089,0.9086,73.18,-0.2358,0.0776,0.3134,937.2741,0.161771,-423.023507,-423.016254,-423.01531,-423.054892,29.611,-1860.0715904351,-1872.407162357,-1883.076070375,-1730.2550385511 +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_14094,CC1CC11OCC1C,3.10434,1.65883,1.464,1.6757,75.26,-0.2213,0.0825,0.3038,994.727,0.175812,-348.978215,-348.96959,-348.968646,-349.011305,32.082,-1871.831736604,-1884.194918922,-1895.457450454,-1739.09726787 +gdb_43394,O=C1C=CCCC11CN1,2.55932,1.75361,1.16489,2.8825,79.44,-0.2447,-0.0568,0.188,1058.6967,0.149955,-401.963906,-401.956274,-401.95533,-401.996161,29.792,-1810.7431079451,-1821.952301212,-1832.028213225,-1688.10588653 +gdb_34323,N#CC12CCC1=CCN2,2.32163,1.8311,1.3168,3.5706,79.5,-0.2346,-0.0096,0.225,1007.3521,0.137974,-380.853539,-380.84597,-380.845026,-380.885513,29.41,-1729.558503561,-1739.9186771511,-1749.401593159,-1613.378349756 +gdb_12634,CC1C=CC(C)C1C,3.26684,1.73723,1.30647,0.2157,82.93,-0.2318,0.0272,0.259,1038.5739,0.200665,-313.090451,-313.081917,-313.080972,-313.122727,33.689,-2078.594069577,-2092.792088211,-2105.239984244,-1932.233870417 +gdb_44353,O=C1OC2C3CC(=C1)C23,3.92832,1.59307,1.2988,4.7256,72.26,-0.2454,-0.0633,0.1821,938.0544,0.113614,-420.569301,-420.562899,-420.561954,-420.599996,25.973,-1575.7384774091,-1585.053848514,-1593.350145003,-1472.230867859 +gdb_31615,Cc1cc(n(c1)C)NC,2.88999,1.18237,0.89744,1.366,88.67,-0.1819,0.0531,0.235,1373.8571,0.182598,-383.301523,-383.291397,-383.290453,-383.336903,36.354,-2009.987255589,-2022.2970996421,-2034.15199967,-1869.202473894 +gdb_72611,CC12COC1(C)C1NC21,2.11598,1.90363,1.60751,1.6148,78.05,-0.2333,0.0757,0.309,990.2635,0.170424,-403.093707,-403.085335,-403.084391,-403.125951,33.077,-1891.8517837401,-1904.373725835,-1915.635629858,-1755.836697954 +gdb_36666,C#CC1NC1CCC#N,3.22018,0.7969,0.67912,5.0566,79.93,-0.2616,0.0216,0.2832,1594.3686,0.13506,-380.825044,-380.815822,-380.814878,-380.860081,33.119,-1711.677634606,-1721.0005358191,-1730.483451827,-1597.419540868 +gdb_92529,OC1CN2CCC2C1=O,2.34881,1.80646,1.37517,0.6959,70.83,-0.2174,-0.0384,0.179,992.4116,0.148952,-439.075623,-439.067822,-439.066877,-439.108304,29.972,-1744.1706781351,-1755.273194872,-1765.348479376,-1621.544751882 +gdb_80459,CC1C2N1CC(C)C2=O,2.55164,1.4691,1.22495,2.4328,79.1,-0.2347,-0.0238,0.2109,1123.7614,0.171029,-403.154419,-403.145679,-403.144735,-403.187729,33.195,-1929.9491101481,-1942.240128931,-1953.502032954,-1794.602948956 +gdb_101016,CCC(C)C1(CC)CO1,2.05257,1.13957,0.94822,1.6709,88.34,-0.2555,0.08,0.3355,1459.2124,0.226726,-389.483834,-389.472857,-389.471913,-389.520129,40.679,-2284.5789188991,-2299.9095912781,-2314.136475326,-2117.9865745611 +gdb_67561,CC12C3CC3N3C1CC23,2.80888,2.02571,1.48341,1.6139,81.63,-0.2213,0.0944,0.3157,949.138,0.172903,-365.929376,-365.922456,-365.921511,-365.960059,29.778,-1925.408455024,-1938.8421676961,-1950.10344421,-1788.6698513611 +gdb_58813,CC(O)C12CN1C(C)C2,3.38493,1.14521,1.00332,1.6088,81.76,-0.2329,0.0776,0.3105,1291.6169,0.193461,-404.31064,-404.301194,-404.30025,-404.344603,36.528,-2027.636573723,-2041.26167664,-2053.709572673,-1879.329214136 +gdb_76648,OC1C(O)C1C1COC1,3.11036,1.0515,0.91439,3.5156,71.44,-0.2378,0.0457,0.2836,1305.5781,0.158468,-460.103184,-460.094103,-460.093159,-460.138471,33.01,-1773.3937722651,-1784.581630226,-1795.250538244,-1645.769736827 +gdb_70481,CC12NC1CC2OC=N,3.26722,1.02617,0.90387,4.8007,79.49,-0.2316,0.0275,0.2591,1349.1424,0.158576,-419.158772,-419.149781,-419.148837,-419.193467,32.903,-1784.076485481,-1795.3208192521,-1805.98972727,-1655.976798221 +gdb_104646,CCC1(CC(C)C1)C=O,2.14128,1.23475,0.93518,2.5444,86.41,-0.2445,-0.0189,0.2256,1391.6204,0.203657,-388.302069,-388.291784,-388.29084,-388.337842,37.803,-2170.8623654281,-2184.8501685471,-2197.891060585,-2017.3134231641 +gdb_25955,CC(=N)OC1=NC=CO1,4.84865,1.04317,1.00428,2.1736,67.87,-0.2372,0.0077,0.245,1209.0688,0.112593,-453.977903,-453.969838,-453.968894,-454.011681,28.647,-1534.588947225,-1542.859515845,-1551.156439843,-1432.399734084 +gdb_46525,O=C1NCC2(CO2)CO1,3.82354,1.26508,1.09851,5.8609,65.36,-0.2561,0.0544,0.3105,1088.0578,0.125619,-475.041932,-475.034223,-475.033279,-475.074737,28.616,-1586.696039567,-1596.078554135,-1604.968474138,-1477.2628625301 +gdb_110278,CCN1C2C(C)C2C1=O,2.01257,1.62734,1.21835,3.7465,80.13,-0.2264,0.0208,0.2472,1144.8952,0.170296,-403.146245,-403.137052,-403.136108,-403.180482,33.981,-1924.8198515821,-1936.826608788,-1948.088512811,-1790.055391233 +gdb_66807,CC12C3C4C5C1C(C23)N45,3.66493,1.78336,1.76132,2.126,76.21,-0.2172,0.0692,0.2864,867.5558,0.150127,-364.744627,-364.738411,-364.737467,-364.774791,26.71,-1809.819414697,-1821.9177882171,-1831.99370023,-1686.1260956351 +gdb_118419,CCC(CC[NH3+])C([O-])=O,2.24414,1.13231,0.85326,6.3023,78.98,-0.2409,0.0347,0.2756,1440.5223,0.19449,-441.529631,-441.519482,-441.518538,-441.564955,37.266,-2028.3795443791,-2041.5628809601,-2054.010776993,-1880.670200869 +gdb_47298,N=C1COC(=O)CCO1,3.17607,1.3414,1.02241,3.5072,67.27,-0.276,-0.0096,0.2664,1119.4696,0.125589,-475.053446,-475.045616,-475.044671,-475.086421,28.887,-1593.9211781931,-1603.227764172,-1612.117056666,-1484.594677686 +gdb_91263,CC1CC2CC(=O)CC12,2.69355,1.36346,1.14928,2.9421,81.34,-0.2349,-0.013,0.2218,1165.2972,0.183528,-387.120503,-387.112224,-387.111279,-387.153869,32.515,-2057.270686248,-2070.7401669331,-2082.594439452,-1915.5822915931 +gdb_104831,CNC1(CO)COC1=O,2.07232,1.46479,1.19261,5.0419,67.87,-0.254,0.0004,0.2544,1133.4027,0.146932,-476.22176,-476.212466,-476.211522,-476.256134,33.366,-1699.1971081051,-1709.362126396,-1719.438038409,-1577.377530917 +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_53161,CC#CC1C2OC1C2O,4.769,0.83013,0.77017,1.5886,79.09,-0.2369,0.0464,0.2832,1502.686,0.133713,-421.72219,-421.713182,-421.712237,-421.757744,32.317,-1671.3350809961,-1680.7922691351,-1690.2745576341,-1557.5055759051 +gdb_45146,O=C1CC2CC3(CN3)C12,2.81315,1.54623,1.17638,4.2598,76.63,-0.2303,-0.0179,0.2124,1070.0758,0.147868,-401.909221,-401.901556,-401.900612,-401.941879,29.923,-1776.4277782801,-1787.6162637501,-1797.692175763,-1654.0434429921 +gdb_48674,O=CC12CC1C(=O)CN2,3.45769,1.23443,1.07979,3.1701,70.39,-0.2459,-0.0486,0.1973,1109.9316,0.124192,-437.898186,-437.890329,-437.889385,-437.930878,29.366,-1633.1699836161,-1642.4602543611,-1651.350174364,-1523.9219217341 +gdb_15432,CCN1CC1CCO,3.6599,1.01336,0.86131,0.8057,76.12,-0.2225,0.0768,0.2992,1388.0009,0.18748,-366.226184,-366.216621,-366.215676,-366.260954,34.327,-1878.487724567,-1891.150228678,-1903.005128706,-1739.813883148 +gdb_43610,C#CC1(CC(=O)N1)C#C,2.39203,1.39389,1.01808,3.2247,75.35,-0.2567,0.0,0.2567,1145.496,0.097651,-399.490418,-399.481667,-399.480723,-399.524168,32.49,-1514.310366381,-1521.263166101,-1528.967094094,-1419.353194465 +gdb_23319,ON=C1CCC2OC2C1,3.57249,1.20178,0.9965,1.31,74.49,-0.2429,0.0105,0.2533,1179.4692,0.148706,-439.044489,-439.036599,-439.035655,-439.077061,30.724,-1724.633812929,-1735.680481365,-1745.756393378,-1601.939488195 +gdb_72179,CC12CC3CC4C(C13)N24,2.98673,2.00374,1.59607,1.6402,81.03,-0.2176,0.0823,0.2999,919.452,0.173474,-365.968889,-365.962093,-365.961149,-365.999452,29.188,-1950.2032181411,-1963.7147419291,-1974.976645952,-1813.3893133981 +gdb_85331,OC1CC(=O)N2CCC12,2.18628,1.99521,1.31298,3.55,72.01,-0.2381,0.0196,0.2577,1001.276,0.149486,-439.105248,-439.097458,-439.096514,-439.137713,29.911,-1762.7606322601,-1773.8700515961,-1783.945963609,-1639.999164063 +gdb_51867,O=COC1CCCC=C1,4.41722,0.87028,0.76427,4.5099,79.91,-0.2567,0.0027,0.2595,1473.7479,0.159982,-423.069208,-423.060712,-423.059767,-423.103551,31.296,-1888.7493792441,-1900.3049574791,-1910.973237988,-1760.788998982 +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_75582,CC1=CCCOCC1=O,2.42692,1.55089,1.00297,3.04,80.19,-0.2371,-0.0503,0.1869,1192.0938,0.159531,-423.050098,-423.041484,-423.04054,-423.083742,32.23,-1876.7576822541,-1888.2392144271,-1898.9081224451,-1748.358673201 +gdb_121098,COCC1OCC(C)=C1,3.59571,0.85085,0.73361,1.4013,83.22,-0.2271,0.0232,0.2502,1617.0733,0.180946,-424.223535,-424.21364,-424.212696,-424.259108,35.052,-1985.2483407731,-1997.703139405,-2009.558039433,-1844.688834809 +gdb_132160,c1c(=O)c(coc1N)F,3.23007,1.3586,0.95701,6.2036,65.35,-0.2339,-0.0288,0.2051,1103.438,0.08925,-497.887269,-497.879804,-497.87886,-497.919157,28.379,-1393.4264051121,-1400.296373644,-1407.407305632,-1303.561468731 +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_39115,C1C2OCC12C1CCO1,4.18421,1.11226,1.02956,2.6434,75.19,-0.2328,0.0624,0.2952,1203.4308,0.159599,-422.954825,-422.946864,-422.94592,-422.988138,29.955,-1816.9730172971,-1828.864312847,-1839.533220865,-1688.366302765 +gdb_15904,CCC1C(C)CC1C,2.51454,1.61996,1.25849,0.1033,84.59,-0.2724,0.0749,0.3473,1139.7279,0.22287,-314.272502,-314.262871,-314.261927,-314.306308,36.343,-2192.490090622,-2207.7768373711,-2221.411352923,-2033.71901846 +gdb_52064,O=CNCC1(CO1)C#C,2.67219,1.1329,0.90544,2.3784,72.33,-0.2554,0.0125,0.2679,1277.8658,0.12191,-437.847359,-437.838119,-437.837175,-437.882623,32.754,-1601.275583673,-1609.698009471,-1618.587929474,-1493.641474939 +gdb_55537,CC(=O)NC(=N)C1CN1,3.73868,0.90927,0.76391,3.825,75.89,-0.2384,-0.0158,0.2226,1481.6397,0.147145,-435.266908,-435.25723,-435.256286,-435.30333,33.624,-1703.328627361,-1713.252682196,-1723.328594209,-1582.690022111 +gdb_131879,c1nc(no1)OCCO,5.69071,0.81901,0.74977,1.2489,63.2,-0.2734,-0.025,0.2485,1445.2874,0.113005,-491.066819,-491.058753,-491.057809,-491.100779,28.354,-1453.7086847061,-1461.977998308,-1470.274922306,-1351.3776545311 +gdb_81319,CC1C2OC1C(=C2)C#N,4.04016,1.12712,1.04252,4.4003,77.39,-0.2598,-0.0607,0.1991,1165.3088,0.124987,-400.720391,-400.712929,-400.711985,-400.752319,28.821,-1658.2778737241,-1667.816638033,-1676.706558036,-1548.806418638 +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_131909,Cc1cnc(o1)N(=O)=O,4.33076,1.1786,0.93185,5.6775,68.08,-0.2728,-0.0974,0.1754,1168.818,0.088532,-489.827704,-489.820082,-489.819138,-489.860703,26.614,-1304.004490085,-1310.775312195,-1317.8862441831,-1214.441385533 +gdb_73543,CC12OCCC11CC2O1,2.47411,2.05291,1.58558,2.202,75.14,-0.2353,0.0778,0.3131,931.8673,0.159293,-422.944083,-422.936613,-422.935668,-422.975478,30.521,-1810.232315619,-1822.4317180881,-1833.099998597,-1680.422038825 +gdb_20160,C1C2CC=C3CN1C23,3.75981,2.72514,2.07331,1.1013,73.11,-0.2067,-0.0031,0.2037,707.5097,0.145388,-326.650124,-326.644488,-326.643544,-326.679362,24.059,-1654.3659826181,-1665.9391311051,-1675.422674622,-1539.2187086271 +gdb_121402,CCOC1CCOCC1,4.12725,0.8198,0.72245,1.6391,83.28,-0.247,0.0871,0.334,1635.1805,0.206407,-425.434056,-425.424607,-425.423663,-425.468934,35.272,-2117.0095430481,-2131.5213161821,-2144.56220822,-1962.6429565571 +gdb_13585,CC1CN1C(=O)C=O,3.44574,1.68032,1.26575,2.5134,63.97,-0.2485,-0.0785,0.17,952.8215,0.116814,-399.801724,-399.793486,-399.792542,-399.834805,28.547,-1476.487261406,-1484.649270969,-1492.9468224761,-1376.61041893 +gdb_54842,[NH3+]C12COC1C2C([O-])=O,2.65871,1.37384,1.21489,5.7169,64.62,-0.2304,0.0054,0.2359,1066.1321,0.1237,-474.990243,-474.981892,-474.980948,-475.023756,31.084,-1554.2607268661,-1563.2403806561,-1572.1303006591,-1445.2718262011 +gdb_59430,CC(O)C1NC11CCC1,3.07639,1.06116,0.91575,2.2045,83.03,-0.2377,0.0713,0.309,1382.1098,0.193362,-404.313202,-404.303497,-404.302553,-404.348187,36.48,-2029.244251781,-2042.706829867,-2055.1547259,-1881.578206392 +gdb_96778,CN=C1C2CC2N1C=O,2.34798,1.63933,1.04942,3.7886,78.74,-0.2474,-0.0155,0.2319,1136.5938,0.135402,-417.992443,-417.984035,-417.983091,-418.025777,30.766,-1680.046160934,-1689.8792269641,-1699.362142972,-1564.463395697 +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_2737,O=C1CNC1C#N,4.6373,2.29379,1.65213,5.2949,52.35,-0.2744,-0.0547,0.2197,699.7997,0.078403,-339.428557,-339.422289,-339.421345,-339.45905,21.891,-1134.583962684,-1140.427326492,-1146.353521488,-1062.214604732 +gdb_80285,CC12OC(=O)NC1C2O,2.52148,1.64247,1.34931,5.6465,64.81,-0.2448,0.0428,0.2876,995.7227,0.124015,-475.048443,-475.040345,-475.039401,-475.080756,30.839,-1590.7817506661,-1599.920164233,-1608.810084236,-1481.039839201 +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_86360,CC1CC(C)C1CC=O,2.29698,1.1687,0.86723,2.7828,86.45,-0.2465,-0.0182,0.2283,1414.243,0.203845,-388.298358,-388.288208,-388.287264,-388.333739,37.409,-2168.5336795291,-2182.6061963631,-2195.647088401,-2014.7387537371 +gdb_110398,COC1C2C3C1C2N3C,5.57036,0.98245,0.96943,1.0288,80.51,-0.2119,0.0863,0.2982,1308.8917,0.170047,-403.032103,-403.023766,-403.022822,-403.065055,31.882,-1853.1947193041,-1865.7386242141,-1877.000528237,-1717.62390989 +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_73491,OC12COC3OC1CC23,2.58322,2.23778,1.60498,2.0343,65.96,-0.2415,0.0546,0.2961,859.2656,0.138123,-458.938617,-458.932063,-458.931119,-458.969096,27.472,-1670.4691185761,-1681.4655862921,-1690.9485023001,-1553.198981638 +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_83889,CC1C2CCCC12C#C,2.43272,1.40207,1.17422,1.0613,89.59,-0.2303,0.0549,0.2851,1178.5227,0.182651,-349.930035,-349.920885,-349.91994,-349.963786,35.058,-2074.426154799,-2087.3497026541,-2099.203975173,-1933.2353747811 +gdb_27285,c1cn2c(c1N)NCC2,3.07218,1.6091,1.08247,2.0673,80.29,-0.1598,0.0559,0.2157,1095.1447,0.151858,-398.148364,-398.140563,-398.139619,-398.18053,30.33,-1765.617053228,-1776.719569965,-1786.795481978,-1642.563793346 +gdb_103605,CC1NC(C)(CO)C1=O,2.48565,1.27157,1.11839,3.0691,75.72,-0.2396,-0.0319,0.2077,1213.47,0.168977,-440.284413,-440.274534,-440.27359,-440.318951,36.412,-1874.845662331,-1886.4213208541,-1897.683224877,-1740.0140585191 +gdb_10097,CCC(CC=O)C#C,2.93435,1.22443,0.91483,2.2153,74.86,-0.2522,-0.0281,0.2242,1253.0467,0.150144,-347.785233,-347.77567,-347.774725,-347.820166,33.48,-1751.0764146801,-1761.0738880681,-1771.149800081,-1632.869406805 +gdb_64532,OC1(C=O)C2C3OC2C13,4.42976,1.27644,1.12808,1.0088,66.05,-0.2447,-0.0474,0.1973,1033.9783,0.110892,-457.667592,-457.660477,-457.659533,-457.699137,27.894,-1500.7411117651,-1509.608441444,-1517.905365442,-1397.510861193 +gdb_56321,CC(=O)NCCCC=O,4.87865,0.53924,0.527,3.7163,78.56,-0.2475,-0.0211,0.2264,2090.0116,0.168042,-440.334281,-440.323258,-440.322314,-440.373315,36.698,-1906.138281143,-1916.99606937,-1928.257973393,-1774.127957795 +gdb_110101,CCC1C(OC)C1(C)C,1.75564,1.31545,0.96167,0.904,90.69,-0.2324,0.0783,0.3107,1440.5048,0.225795,-389.477961,-389.466488,-389.465544,-389.514234,41.617,-2280.893558542,-2295.9129864571,-2310.139870505,-2114.287409006 +gdb_114251,CCC1CC2(COC2)O1,4.35323,0.88919,0.86572,2.4945,78.81,-0.2474,0.0639,0.3113,1444.1001,0.181503,-424.195381,-424.186225,-424.185281,-424.230332,33.592,-1967.5814523871,-1980.4999801701,-1992.354880198,-1826.631635825 +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_19058,OC1CC2OC3C2C13,3.55232,2.36065,2.18676,2.4962,61.86,-0.2367,0.0755,0.3122,707.6484,0.132807,-383.701127,-383.69524,-383.694296,-383.730821,24.576,-1561.965909877,-1572.492373352,-1581.382920864,-1453.586320451 +gdb_20291,C1CC1C1C2CC1O2,5.15403,1.45694,1.3723,2.0851,71.03,-0.2326,0.081,0.3136,952.5112,0.154502,-347.710107,-347.703237,-347.702293,-347.741494,27.027,-1703.934173546,-1715.6215286711,-1725.698068193,-1583.502018757 +gdb_113442,CCC1OC11CN(C)C1,4.77547,0.80988,0.76498,2.3023,84.61,-0.2132,0.0838,0.297,1606.2481,0.192288,-404.306624,-404.296866,-404.295922,-404.341536,35.964,-2025.1164975791,-2038.5458176881,-2050.993713721,-1877.4046440331 +gdb_3200,C1CC2OCC1O2,4.13485,3.4402,2.99423,1.7508,54.85,-0.2506,0.0837,0.3343,558.2522,0.128578,-345.663299,-345.65811,-345.657166,-345.692089,20.7,-1442.076550373,-1452.1518348771,-1460.450013893,-1342.256811216 +gdb_112388,COC1OC(=N)NC1=O,2.39412,1.53276,0.98901,2.4997,65.57,-0.268,-0.0197,0.2482,1150.9091,0.112887,-491.129898,-491.12164,-491.120695,-491.163456,29.485,-1493.2913249171,-1501.440156791,-1509.73645328,-1390.7080361241 +gdb_47305,C1CC(=O)COCC1=O,2.89923,1.31072,0.99394,0.7499,68.67,-0.2409,-0.0372,0.2037,1159.8618,0.135505,-458.993019,-458.984755,-458.98381,-459.026994,30.312,-1704.6068631941,-1714.5302905201,-1724.0125790191,-1589.53049772 +gdb_36592,N#CCCC1(CO1)C#N,3.03491,0.92721,0.77328,3.911,70.51,-0.3171,-0.0153,0.3019,1406.8747,0.11148,-416.809107,-416.800263,-416.799318,-416.843747,30.776,-1565.343790824,-1573.126157442,-1581.422453931,-1463.951514113 +gdb_105565,CNC1(CNC1=O)C#C,1.95992,1.57669,1.32066,3.4351,75.71,-0.2341,0.014,0.2482,1086.1243,0.134783,-417.97436,-417.965026,-417.964082,-418.008337,33.996,-1668.698915687,-1677.9509083831,-1687.433824391,-1553.519638737 +gdb_49088,O=CC12CCC3CC1N23,3.41585,1.48675,1.2336,3.3739,75.75,-0.2454,-0.0254,0.22,1029.2629,0.149453,-401.932926,-401.925741,-401.924796,-401.964517,28.443,-1791.3028791251,-1802.7925689151,-1812.867853419,-1668.2489917341 +gdb_35103,N#CC1C=CCC11CC1,2.16543,1.77049,1.15351,4.1266,80.67,-0.2629,0.0008,0.2637,1090.7889,0.148759,-364.82537,-364.817394,-364.81645,-364.858648,30.561,-1860.486373884,-1871.480331564,-1881.556243577,-1738.747117848 +gdb_43093,O=C1C2OC3CC2C1O3,3.43188,1.75181,1.66249,3.8371,63.49,-0.2316,-0.0355,0.1961,841.0843,0.11495,-457.761689,-457.755669,-457.754724,-457.792068,24.555,-1559.7878261381,-1569.342278172,-1577.638574661,-1455.825900072 +gdb_35926,N#CC1OCCN2CC12,3.15139,1.4262,1.10158,3.8177,72.64,-0.2421,0.0062,0.2483,1083.5723,0.137936,-417.98067,-417.973109,-417.972164,-418.012935,28.815,-1672.658497477,-1683.02306363,-1692.505352129,-1556.404925119 +gdb_4337,Cc1cc(cnc1)C,3.69222,1.78347,1.22077,2.5058,78.27,-0.2434,-0.0195,0.2239,997.3598,0.143296,-326.800711,-326.792826,-326.791882,-326.833947,28.254,-1748.860680401,-1759.0225611471,-1768.506104664,-1636.2221873921 +gdb_80078,OC1C2C=CC3NC3C12,2.47569,1.92968,1.5714,3.2037,76.23,-0.2137,0.0093,0.2229,925.1999,0.151015,-401.917382,-401.910586,-401.909642,-401.948238,28.627,-1781.548879229,-1793.2826700201,-1803.358582033,-1658.033772723 +gdb_79906,CC1C2C=C(C)C(=O)C12,2.48862,1.48575,1.28447,3.2386,82.31,-0.2334,-0.0453,0.1881,1101.2004,0.159093,-385.922663,-385.914027,-385.913083,-385.955839,32.619,-1933.4669256021,-1944.9352800861,-1955.604188104,-1805.0302660091 +gdb_36458,N#CCC1OCC11CO1,3.72674,1.00165,0.86218,4.9208,69.56,-0.2744,0.0251,0.2995,1297.8425,0.123205,-437.849191,-437.840854,-437.839909,-437.883045,29.834,-1602.4251801611,-1611.414246586,-1620.30353908,-1493.906283737 +gdb_60241,CC(O)CC1CNC1=O,2.98088,0.95262,0.86393,2.3019,76.38,-0.2425,0.0389,0.2814,1428.044,0.169871,-440.310505,-440.300619,-440.299675,-440.345915,35.663,-1891.2186271591,-1902.789893119,-1914.051797142,-1756.9342111951 +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_55367,NC(=O)C1COC2CC12,3.27046,1.23551,1.16037,4.0529,71.14,-0.2304,0.0265,0.2569,1116.2224,0.148835,-439.104416,-439.096075,-439.095131,-439.137926,31.397,-1762.238544772,-1773.002206649,-1783.078118662,-1640.13282348 +gdb_123365,C#CCN=c1ocno1,4.26245,1.02259,0.92917,1.7999,66.59,-0.2566,-0.0226,0.234,1218.2517,0.087737,-452.677377,-452.669468,-452.668524,-452.711316,27.944,-1346.348797405,-1352.940151941,-1360.051083929,-1257.631574985 +gdb_133502,NC(C(N)=O)C(F)(F)F,2.44667,1.38389,1.08298,2.8992,50.98,-0.2536,0.0083,0.2619,1070.7043,0.097201,-601.540855,-601.531843,-601.530899,-601.575291,32.416,-1324.4725786471,-1331.259088482,-1338.963016475,-1229.131371223 +gdb_79241,CC1C2C3CC1(C)C23O,2.34529,1.62112,1.3686,1.3377,82.02,-0.2302,0.0672,0.2974,1079.6935,0.181505,-387.043685,-387.034799,-387.033855,-387.076446,35.082,-2009.066699886,-2022.1552826081,-2034.010182636,-1866.998662286 +gdb_120875,CCCN1CC2(O)CC12,4.88125,0.78112,0.73508,1.8828,83.59,-0.2028,0.0783,0.2811,1625.4984,0.192791,-404.297089,-404.287442,-404.286498,-404.33172,36.366,-2019.1331992641,-2032.6321728721,-2045.080068905,-1871.2450156891 +gdb_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_4602,Cc1coc(=O)cn1,5.6961,1.60263,1.26049,3.4851,64.59,-0.2474,-0.0814,0.1659,903.1626,0.095789,-398.648158,-398.641403,-398.640459,-398.679205,24.768,-1380.4658342261,-1387.781334148,-1394.8928936451,-1292.683600216 +gdb_60114,CC(C)CC1=CCOC1,3.71992,0.83638,0.78382,1.9023,88.69,-0.2231,0.02,0.2432,1585.8676,0.204932,-388.302679,-388.292684,-388.29174,-388.338412,36.503,-2171.2451459181,-2185.4149266471,-2198.455818685,-2017.6711032941 +gdb_69045,OC12CC1(OC2=N)C=O,2.94618,1.39675,1.16049,1.5358,67.74,-0.256,-0.0544,0.2016,1041.8939,0.098686,-473.792738,-473.784689,-473.783745,-473.825504,29.673,-1430.6671817351,-1438.059237755,-1445.7631657481,-1334.5804936191 +gdb_37091,C1CC11C2OC2C11CO1,2.17333,2.05062,1.31975,0.7319,72.2,-0.2528,0.0702,0.323,989.2664,0.134756,-421.735914,-421.728428,-421.727484,-421.767754,29.467,-1679.9470145121,-1690.359271349,-1699.842187357,-1563.7869409951 +gdb_13762,CC(C)C1NC1C#C,3.06767,1.45992,1.17164,1.5334,78.03,-0.2447,0.0369,0.2816,1098.5798,0.163564,-327.873307,-327.864226,-327.863282,-327.90687,33.725,-1794.072703851,-1805.261189321,-1815.930724848,-1668.2684445131 +gdb_130256,C(=O)n1c(noc1=O)N,2.39725,1.8687,1.05308,6.3542,58.35,-0.2636,-0.0556,0.208,1014.6639,0.077524,-505.970881,-505.963276,-505.962332,-506.003275,27.229,-1245.245174834,-1251.137484344,-1257.655420327,-1161.679801304 +gdb_20180,C1CC2C3OC(=N1)C23,3.93134,2.64863,1.99304,3.6455,64.3,-0.2313,-0.0277,0.2036,691.691,0.120638,-362.575098,-362.569467,-362.568523,-362.604439,23.411,-1470.9532595351,-1480.75181257,-1489.049364077,-1368.9855570711 +gdb_22167,CC(=NO)CCCOC,5.30737,0.5036,0.48709,1.117,84.18,-0.2402,0.0162,0.2564,2281.7722,0.190552,-441.440803,-441.429311,-441.428367,-441.479225,39.273,-1972.6391749271,-1984.9797669211,-1997.427662954,-1826.873854299 +gdb_31068,Cc1cc(c([nH]1)C)OC,2.34448,1.33399,0.86404,1.4827,86.04,-0.1689,0.0486,0.2175,1373.0308,0.169585,-403.186055,-403.17581,-403.174866,-403.221839,36.201,-1949.8009848721,-1961.14760261,-1972.409506633,-1816.007280946 +gdb_13784,CC(=O)C1CC1CO,3.98398,1.20061,1.08906,2.0082,69.56,-0.2427,-0.014,0.2287,1144.5061,0.151793,-384.944305,-384.935171,-384.934227,-384.978603,32.216,-1714.219673565,-1724.485720805,-1734.562260327,-1595.358173803 +gdb_115323,COC1OCC(C)C1=O,2.65694,1.2889,1.05129,2.3147,71.92,-0.2437,-0.0305,0.2132,1223.3348,0.157883,-460.179282,-460.169921,-460.168977,-460.214035,33.36,-1821.1459521471,-1832.158107588,-1842.827015606,-1693.186826903 +gdb_123520,c1ccn2c(c1)ccn2,4.01625,1.7254,1.20691,2.0841,82.91,-0.2064,-0.0297,0.1767,956.0113,0.117843,-379.740998,-379.73509,-379.734146,-379.771078,24.448,-1659.280633106,-1668.905993657,-1677.202917655,-1555.282939027 +gdb_34785,C#CC1C2CC1(C2)C#C,2.27393,1.58676,1.10667,0.6615,86.75,-0.2497,0.0252,0.2749,1122.3602,0.134773,-347.437211,-347.429126,-347.428181,-347.469629,32.11,-1765.859899211,-1775.8975331751,-1785.379821674,-1650.5745732401 +gdb_64092,CC1(CNC(=O)OC1)C,3.25256,1.22527,1.12451,5.2825,74.97,-0.2499,0.0523,0.3022,1170.8719,0.171677,-440.345351,-440.336322,-440.335378,-440.378819,34.206,-1913.084805773,-1925.1938469461,-1936.455750969,-1777.5817673311 +gdb_49534,O=CC1C2CC1C2C#C,3.6696,1.13652,0.98403,2.1112,80.25,-0.2505,-0.0295,0.221,1197.8267,0.134874,-384.607784,-384.599787,-384.598843,-384.640518,30.536,-1736.220139105,-1746.312366352,-1755.79528236,-1620.877082306 +gdb_78172,CC1C2N1C(C)CC2=O,2.00153,1.73889,1.21705,2.5423,79.28,-0.2352,-0.0222,0.2129,1124.2081,0.170686,-403.156711,-403.14804,-403.147096,-403.189941,33.323,-1931.387360776,-1943.72167768,-1954.983581703,-1795.990998864 +gdb_191,Cc1ccco1,8.84271,3.54533,2.57115,0.5222,51.86,-0.2124,0.0239,0.2363,501.9826,0.097415,-269.267574,-269.262222,-269.261277,-269.2962,19.38,-1234.6220749731,-1241.929417278,-1248.448608279,-1157.453528189 +gdb_120089,CCCC1C2C3OC3C12,3.88207,0.92613,0.84782,1.77,81.94,-0.2274,0.0574,0.2849,1456.5177,0.181493,-387.00581,-386.997058,-386.996113,-387.040342,33.413,-1985.2997965111,-1998.4724654391,-2010.326737958,-1844.3430773501 +gdb_31384,OCC1=CC(=N)N=CN1,3.80267,1.1195,0.89092,5.0546,77.26,-0.2091,-0.0211,0.188,1248.7237,0.127051,-434.099615,-434.09167,-434.090726,-434.132502,29.768,-1598.693384138,-1607.927806582,-1616.817726585,-1489.207496345 +gdb_89564,CC1CC2(C1)CC=CC2,4.1483,1.01188,0.96447,0.1499,90.55,-0.2335,0.0305,0.264,1353.0185,0.206708,-351.164949,-351.15631,-351.155366,-351.198258,34.354,-2221.494184111,-2236.5154945531,-2249.556386591,-2066.6550833431 +gdb_56478,OC(C#C)C(=N)NC=O,3.63165,0.97001,0.79618,3.832,69.97,-0.2536,-0.0278,0.2259,1357.6858,0.11084,-453.928024,-453.918749,-453.917805,-453.963056,32.969,-1503.289425814,-1510.8007085441,-1519.097632542,-1401.887108959 +gdb_76624,CC1C(C)C1C1(C)CO1,2.26069,1.36404,1.08062,1.9613,85.16,-0.2523,0.075,0.3273,1260.3232,0.203925,-388.260559,-388.250491,-388.249547,-388.295634,38.104,-2144.8144668381,-2158.9384394101,-2171.979331448,-1990.8275232921 +gdb_99719,CCN(C(=N)C)C(=O)C,1.84255,1.67549,0.9557,1.442,82.43,-0.2435,-0.0071,0.2364,1288.7759,0.181333,-420.452699,-420.442447,-420.441503,-420.488311,37.481,-1968.17570341,-1980.4058538201,-1992.260753848,-1827.280480131 +gdb_85410,CC1OC(=O)CC(C)=C1,1.97164,1.63502,0.95816,4.3864,79.4,-0.2537,0.0092,0.2629,1253.3792,0.158245,-423.085354,-423.076211,-423.075267,-423.120575,33.377,-1898.8811395581,-1910.0307194701,-1920.699627488,-1771.471712198 +gdb_121599,CCOCC(=O)C(=O)N,4.55931,0.70511,0.61771,0.4938,71.08,-0.2423,-0.0636,0.1787,1777.7532,0.144458,-476.260885,-476.250475,-476.249531,-476.29754,35.707,-1723.7483977301,-1733.213115977,-1743.28902799,-1603.3601685711 +gdb_119202,CCOC1(CC1C)C#C,1.82113,1.37228,0.91704,0.8323,86.91,-0.2375,0.041,0.2785,1388.9128,0.178649,-387.041364,-387.030818,-387.029874,-387.07705,38.539,-2007.610251497,-2019.657169279,-2031.512069307,-1867.377677722 +gdb_1891,CC1CCC(O)C1,4.48326,1.94944,1.64679,1.6282,66.54,-0.2545,0.0659,0.3204,833.71,0.17255,-310.937644,-310.930087,-310.929143,-310.969737,28.622,-1750.221119913,-1762.3653015901,-1773.035464626,-1625.9881431111 +gdb_77276,OC1C(OC=N)C1C#N,2.22456,1.37792,1.06529,5.0747,68.32,-0.2706,-0.0054,0.2652,1146.5355,0.111057,-453.922252,-453.913347,-453.912403,-453.95665,31.28,-1499.6674438661,-1507.410904926,-1515.707828924,-1397.867286305 +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_86244,CC1CC(O)C(C1)C=O,2.01648,1.34639,0.88201,3.0203,79.25,-0.2468,-0.0157,0.2311,1351.6841,0.181709,-424.254075,-424.244541,-424.243597,-424.289115,35.226,-2004.4124656331,-2017.0937950141,-2028.9486950421,-1863.518497372 +gdb_30445,CN=C1OC(N)=CC=N1,3.68397,1.22952,0.92738,5.0684,82.29,-0.2009,-0.0358,0.1651,1227.0561,0.124572,-434.101889,-434.093281,-434.092337,-434.135478,31.39,-1600.120339604,-1608.938723581,-1617.828643584,-1491.074963129 +gdb_100574,CCN(C)C(=O)CC#N,3.45469,0.89678,0.75991,7.049,78.12,-0.2545,0.0117,0.2661,1507.6442,0.157594,-419.249632,-419.239167,-419.238223,-419.286327,35.838,-1841.0919532211,-1851.4113387261,-1862.080246744,-1714.2472839611 +gdb_77533,CC12CC(N1)(C#N)C2N,3.06896,1.30964,1.08653,3.7526,79.3,-0.2439,0.012,0.2559,1145.1299,0.148578,-398.07861,-398.070114,-398.06917,-398.111328,32.841,-1721.8457904421,-1732.512188424,-1742.588100437,-1599.1389155281 +gdb_18052,C1CC2OCCOC12,3.5027,2.21533,1.63026,0.1328,67.32,-0.2302,0.0815,0.3117,828.3186,0.156332,-384.923517,-384.916955,-384.916011,-384.954,26.32,-1701.1750164731,-1713.055016861,-1723.1315563831,-1579.919569876 +gdb_103434,COC1(C)C2CC2C1C,2.22903,1.51165,1.31059,1.115,85.32,-0.2379,0.0838,0.3217,1156.1114,0.204184,-388.257676,-388.247973,-388.247029,-388.29141,37.477,-2143.0053583911,-2157.3583717481,-2170.399263786,-1988.176925276 +gdb_27221,c1c2c(c([nH]1)N)[nH]cn2,3.46817,1.6159,1.10887,4.0425,74.71,-0.1759,0.0187,0.1946,1018.8752,0.116885,-413.021929,-413.014646,-413.013702,-413.05325,28.577,-1538.016401383,-1546.777682041,-1555.074606039,-1434.181232135 +gdb_13346,C1CCC(C1)CC=O,4.9614,1.07556,0.94208,2.8247,75.31,-0.2466,-0.0177,0.2288,1247.1155,0.177499,-349.034938,-349.026412,-349.025468,-349.069676,30.293,-1907.425929611,-1919.8512353201,-1931.113766852,-1775.725595709 +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_67555,OC12C3OC3C1OC2=N,2.63375,1.868,1.52838,2.5103,61.75,-0.2626,0.0031,0.2657,881.8685,0.09968,-473.748695,-473.741386,-473.740441,-473.780521,27.768,-1403.0298028481,-1410.886215528,-1418.589516012,-1306.3532562721 +gdb_25886,NC(=[NH2+])C1=COC([O-])=C1,3.25213,1.0538,0.80449,7.1552,81.98,-0.1787,-0.0297,0.149,1327.1205,0.110993,-453.976034,-453.966763,-453.965819,-454.009938,34.132,-1533.4161329041,-1540.9299256701,-1549.226849668,-1431.305985897 +gdb_99659,COC(C#N)C1OC1C,2.27947,1.26993,1.09381,3.9305,72.53,-0.2805,0.0082,0.2887,1216.9557,0.144832,-439.058171,-439.048261,-439.047317,-439.093831,34.297,-1733.2193910671,-1742.9984913231,-1753.0744033361,-1612.4628141251 +gdb_12204,CC1OC(C#C)C1O,2.91872,1.79547,1.58461,0.6886,65.97,-0.2607,0.0129,0.2737,889.9116,0.128269,-383.684653,-383.676337,-383.675393,-383.717466,30.571,-1551.6283266111,-1560.630570725,-1569.521118237,-1445.205937756 +gdb_3739,Cc1cn(nn1)C,7.6649,2.03642,1.64206,4.2223,60.23,-0.2439,0.006,0.2499,754.2101,0.114118,-320.766684,-320.759646,-320.758702,-320.798504,23.909,-1334.148139918,-1342.173980028,-1349.879163039,-1242.502960504 +gdb_94665,OC1COC1CCC=O,3.75529,0.74339,0.66694,4.9057,73.53,-0.2438,-0.0142,0.2296,1653.0164,0.156763,-460.145215,-460.135403,-460.134459,-460.181669,33.825,-1799.7686030441,-1810.497751926,-1821.166659944,-1672.876870609 +gdb_1549,COCC(C)C#N,5.65588,1.37448,1.1651,3.797,62.02,-0.2737,0.036,0.3096,1004.2344,0.135337,-325.785476,-325.777074,-325.77613,-325.818433,28.484,-1506.4727789711,-1515.420429802,-1524.311604823,-1402.530305684 +gdb_127324,CN1C=CC2=C1ON=N2,3.53194,1.33612,0.97539,3.9228,79.64,-0.1978,-0.0665,0.1313,1125.4754,0.100906,-432.889581,-432.881448,-432.880504,-432.922653,28.95,-1467.2377787461,-1474.57712401,-1482.281052003,-1371.2389418901 +gdb_75573,CC1=CCCCC=C1C,2.34686,1.42575,1.06814,0.1653,95.13,-0.2132,-0.0011,0.212,1265.7711,0.20673,-351.182937,-351.173673,-351.172729,-351.216262,36.259,-2232.781816003,-2247.4109333201,-2260.451825358,-2077.952755379 +gdb_74624,CC1=CC2C3OC1C23C,2.98362,1.44636,1.40155,1.5635,80.76,-0.2157,0.0101,0.2258,1057.6119,0.158936,-385.85768,-385.849692,-385.848748,-385.889749,31.559,-1892.6895082551,-1904.5644885711,-1915.233396589,-1763.5581961991 +gdb_63804,CC1(O)CC2C3CC1N23,2.96597,1.64089,1.46933,2.9243,76.64,-0.2276,0.0672,0.2948,986.9533,0.172037,-403.118491,-403.110708,-403.109764,-403.150095,31.942,-1907.4039667961,-1920.295511692,-1931.557415715,-1770.9872752501 +gdb_46933,N=C1OCC2CC3C2C13,2.87862,1.8357,1.40687,3.5501,76.77,-0.2463,0.0262,0.2725,951.9651,0.15111,-401.938304,-401.93153,-401.930586,-401.969386,27.725,-1794.677622527,-1806.425218516,-1816.501130529,-1671.304333055 +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_84183,CC1C=C(NC1=O)C#C,3.5572,1.11795,0.88999,2.9841,81.95,-0.2191,-0.0358,0.1832,1269.1781,0.12323,-400.769703,-400.761041,-400.760097,-400.803023,32.329,-1689.221597532,-1698.007351041,-1706.897271044,-1580.623634974 +gdb_30506,Cc1cnc[nH]c1=NC,2.48195,1.60409,0.98628,2.247,85.81,-0.2068,-0.0293,0.1775,1187.9282,0.149211,-398.1765,-398.167988,-398.167043,-398.20946,31.748,-1783.272646452,-1793.92900429,-1804.004288794,-1660.717628716 +gdb_90727,OC1CC2C1CC21CO1,4.02451,1.11711,1.02233,0.8841,74.94,-0.2571,0.0648,0.322,1195.3736,0.158795,-422.970132,-422.962101,-422.961157,-423.002877,31.549,-1826.57829756,-1838.4256674801,-1849.094575498,-1697.6151579161 +gdb_54594,NC(=O)C12CCC1OC2,2.72701,1.52389,1.16578,2.586,71.75,-0.2461,0.0144,0.2605,1076.2537,0.147772,-439.081915,-439.073258,-439.072314,-439.116622,31.755,-1748.118964763,-1758.6843337961,-1768.760245809,-1626.764371744 +gdb_127363,Cn1cnn(c1=O)C=O,3.73069,1.30451,0.97251,5.4156,66.8,-0.2495,-0.0396,0.21,1130.6184,0.101631,-470.062866,-470.054816,-470.053871,-470.096064,27.921,-1439.299823048,-1446.69062405,-1454.393924534,-1343.124028654 +gdb_41910,C1CC2CC3C1C3CO2,2.17623,2.0854,1.79278,1.4083,79.85,-0.2351,0.0711,0.3061,934.9058,0.187518,-387.099553,-387.092483,-387.091539,-387.131103,29.133,-2044.1243726981,-2058.3525117641,-2070.207411792,-1901.2964216991 +gdb_72549,CC12CC(CN1)OC2=N,2.3702,1.98946,1.48857,3.6858,75.6,-0.2332,0.0316,0.2648,963.9827,0.162089,-419.225735,-419.218223,-419.217279,-419.257227,30.561,-1826.096370648,-1838.2687902301,-1848.9376982481,-1695.9867720611 +gdb_109239,CC12NC1CC=C2CO,2.55305,1.37855,1.0238,1.9247,80.49,-0.2274,0.0214,0.2488,1215.8597,0.171182,-403.131464,-403.122639,-403.121695,-403.164742,33.908,-1915.544641053,-1927.7823215711,-1939.044225594,-1780.178399573 +gdb_86684,OC1CC(C=O)C11CO1,2.64415,1.27101,0.98489,3.8002,70.31,-0.2517,-0.0297,0.2219,1191.9559,0.13342,-458.929193,-458.920339,-458.919394,-458.963385,32.01,-1664.5554737601,-1674.108670776,-1683.590959275,-1549.6152777391 +gdb_115313,CCC1OCC(O)C1=O,2.96223,1.18333,0.94115,1.1222,71.76,-0.2562,-0.039,0.2172,1279.5279,0.158069,-460.18322,-460.174049,-460.173105,-460.217507,33.631,-1823.6170825891,-1834.7484647401,-1845.417372758,-1695.365538151 +gdb_79052,OC1C2C3C4OCC13C24,3.77628,1.59065,1.36883,0.8208,71.2,-0.2442,0.0611,0.3054,939.1909,0.137707,-421.723326,-421.716883,-421.715939,-421.75383,27.002,-1672.04793122,-1683.1146799441,-1692.597595952,-1555.0495056791 +gdb_120864,OCCC1NC1CCO,3.5032,0.58611,0.53657,0.9086,79.49,-0.2431,0.0707,0.3138,2065.653,0.193225,-441.445454,-441.434702,-441.433758,-441.482644,37.987,-1975.557719286,-1988.36266794,-2000.810563973,-1829.01930757 +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_12088,CC1CC1C1(O)CC1,3.55426,1.4844,1.36252,1.3621,75.49,-0.2415,0.0726,0.3141,1024.9924,0.176057,-348.974635,-348.966048,-348.965104,-349.007647,33.088,-1869.585254384,-1881.9722820441,-1893.234813576,-1736.8018399481 +gdb_122229,COCCC1(CO)CN1,2.69936,0.87653,0.74508,1.2685,79.24,-0.2487,0.065,0.3137,1609.2965,0.193062,-441.440946,-441.430515,-441.429571,-441.47723,37.263,-1972.7289087141,-1985.7352877571,-1998.18318379,-1825.621973844 +gdb_24681,c1c2n(cn1)C=CCO2,3.8624,1.67605,1.19404,4.2796,74.24,-0.2072,-0.0209,0.1863,966.7027,0.116254,-416.838982,-416.832494,-416.83155,-416.869901,25.519,-1584.090622199,-1593.3514000211,-1601.648324019,-1480.3633844991 +gdb_119647,OCCC12CC3C(O1)C23,4.50959,0.97557,0.93715,2.0029,74.33,-0.2314,0.0736,0.305,1295.0265,0.158937,-422.952052,-422.943883,-422.942939,-422.985203,31.503,-1815.2329348401,-1826.9937085181,-1837.662616536,-1686.52456385 +gdb_124278,Cc1c[nH]nc1C(=O)C,2.57147,1.55678,0.98134,4.0487,76.93,-0.2389,-0.0342,0.2047,1172.2617,0.136095,-418.063226,-418.054336,-418.053392,-418.097335,31.808,-1724.463130481,-1733.993737173,-1743.476653181,-1609.366684719 +gdb_96671,CC(=NC)OC1CCC1,3.41967,0.91557,0.78016,0.8249,86.3,-0.2391,0.0351,0.2742,1560.9664,0.192531,-404.349354,-404.339084,-404.33814,-404.385736,36.487,-2051.929957149,-2065.03799265,-2077.485888683,-1905.140541833 +gdb_62014,CC(=O)OCC(O)C=O,3.60035,0.76951,0.68374,2.9334,66.42,-0.2793,-0.0459,0.2334,1612.3317,0.132007,-496.140806,-496.130677,-496.129733,-496.177896,34.1,-1660.6686830141,-1669.421178546,-1678.904094554,-1547.290984403 +gdb_56374,C1CC1C(C#N)(C#N)N,2.04491,1.47064,1.2603,5.2471,72.87,-0.2854,-0.0208,0.2647,1094.1068,0.123655,-396.917843,-396.908685,-396.907741,-396.951781,33.105,-1621.305670953,-1629.779552489,-1638.669472492,-1512.735318791 +gdb_28231,c1c2c([nH]c1N)COC2,4.81297,1.16161,0.9508,2.9443,76.67,-0.1854,0.046,0.2313,1195.7588,0.138705,-418.025291,-418.017206,-418.016262,-418.058272,29.932,-1700.658576566,-1710.694328003,-1720.177244011,-1584.854300652 +gdb_114793,CCC1CC2OC=NC12,3.42293,1.19622,1.06643,1.477,78.13,-0.2424,0.0189,0.2613,1208.6464,0.172613,-403.158611,-403.150501,-403.149557,-403.191708,30.982,-1932.5796278761,-1945.2659773291,-1956.527881352,-1797.0998072671 +gdb_108840,OCC1=CC(O)C2CC12,2.87443,1.20308,0.94405,3.2772,77.15,-0.225,0.0155,0.2405,1261.5765,0.159165,-423.009975,-423.001184,-423.000239,-423.043535,33.293,-1851.5801386471,-1862.9506017271,-1873.618882236,-1723.1284188381 +gdb_94390,CC1COC11CC=CC1,2.95459,1.32283,1.18785,1.7863,82.87,-0.2376,0.0291,0.2668,1159.2303,0.182832,-387.090652,-387.082153,-387.081209,-387.124084,32.826,-2038.538915089,-2051.870343794,-2063.725243822,-1896.891936028 +gdb_117331,CC(C)OC(=N)CCO,2.74082,0.78695,0.72197,1.5431,80.57,-0.2534,0.0286,0.282,1700.2609,0.191808,-441.499713,-441.48863,-441.487686,-441.537169,39.208,-2009.605730117,-2022.202973292,-2034.650869325,-1863.234235795 +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_78122,CC1C2C1C(=O)C2C#C,2.87692,1.28861,1.07566,3.3537,80.13,-0.2372,-0.0191,0.2181,1165.3978,0.13401,-384.644918,-384.636319,-384.635375,-384.67817,32.43,-1759.5220583111,-1769.2365251401,-1778.719441148,-1644.5040511741 +gdb_84507,OC1C=CC23CC(O2)C13,3.07006,1.85465,1.49579,2.6306,72.86,-0.2396,-0.0174,0.2223,904.1244,0.137437,-421.735507,-421.728924,-421.72798,-421.766042,27.862,-1679.6916183491,-1690.670515813,-1700.153431821,-1562.7126455871 +gdb_5338,C#Cc1ccncc1,6.05867,1.52914,1.22098,1.9174,76.14,-0.2582,-0.0515,0.2067,916.766,0.097511,-324.353627,-324.34728,-324.346336,-324.384035,24.274,-1468.9966864731,-1476.5694650851,-1483.681024582,-1381.325521556 +gdb_100335,CCC(CC)(CC#N)O,1.88932,1.26399,0.9108,4.8274,82.61,-0.2814,0.0296,0.3111,1394.1363,0.191445,-404.374547,-404.363491,-404.362547,-404.411017,39.974,-2067.7387913861,-2080.3536048131,-2092.801500846,-1921.004596862 +gdb_98399,CCC(=O)C(=NC)NC,2.1692,1.19195,0.78409,2.3382,84.79,-0.2239,-0.0437,0.1802,1507.3672,0.179504,-420.427922,-420.416566,-420.415622,-420.465841,39.001,-1952.6279129171,-1964.165293391,-1976.020193419,-1813.180352901 +gdb_28089,c1c(nc([nH]1)O)NC=O,5.65986,0.96119,0.82166,2.7319,66.66,-0.1954,0.012,0.2074,1283.2903,0.102799,-470.074764,-470.066941,-470.065997,-470.10732,29.051,-1446.76592513,-1454.299170675,-1462.003098668,-1350.187269958 +gdb_105422,C1C(CO1)(CO)NC=O,2.03423,1.52763,1.09362,3.2926,68.17,-0.2507,0.0191,0.2699,1146.8688,0.146581,-476.212048,-476.202661,-476.201717,-476.246828,33.22,-1693.1027406971,-1703.209400651,-1713.285312664,-1571.537932163 +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_94276,CN1CCC11C2CC1O2,2.9395,1.60493,1.2112,1.8068,79.58,-0.2115,0.077,0.2885,1072.0008,0.170881,-403.046587,-403.038619,-403.037675,-403.078888,31.423,-1862.28355966,-1875.059015391,-1886.320919414,-1726.304241887 +gdb_11509,CC(NC1CC1)C#N,4.83458,1.09112,0.94699,4.4142,72.94,-0.2294,0.0301,0.2595,1222.8012,0.153278,-343.96965,-343.96092,-343.959976,-344.003455,31.684,-1705.924632094,-1716.44419297,-1726.520732492,-1586.649603901 +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_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_124038,C1C=Cc2c(nn[nH]2)O1,3.81265,1.67512,1.18501,5.4973,71.46,-0.2102,-0.0422,0.1679,955.5143,0.104452,-432.862492,-432.856098,-432.855154,-432.893323,24.89,-1450.239187445,-1458.66977086,-1466.373698853,-1352.8341029201 +gdb_115489,COC1=NC(CO)CN1,2.65809,1.16609,0.84697,3.0017,73.51,-0.2222,0.0492,0.2714,1354.9356,0.160679,-456.355543,-456.346419,-456.345475,-456.389926,33.005,-1770.8762061571,-1782.036453722,-1792.70536174,-1642.324712417 +gdb_83576,OC1C2COC1C=CC2,2.60311,1.70548,1.58848,1.772,74.19,-0.2442,0.0053,0.2496,953.5568,0.162506,-423.038314,-423.031167,-423.030222,-423.069427,29.554,-1869.3631161981,-1881.765204074,-1892.433484583,-1739.3758818661 +gdb_124018,C1NC=[NH+]C2=C1N=N[N-]2,3.79688,1.6772,1.17182,11.9847,73.28,-0.1987,-0.0569,0.1418,953.3072,0.105848,-429.023818,-429.017352,-429.016408,-429.05482,24.926,-1390.59759454,-1398.9823697981,-1406.686297791,-1292.939623888 +gdb_24635,c1ccc(cc1)C2CC2,4.25536,1.10136,0.93991,0.4876,90.87,-0.2251,0.0023,0.2274,1275.6169,0.162416,-348.812162,-348.804709,-348.803765,-348.844408,29.737,-2000.802406356,-2013.0137314961,-2023.682639514,-1872.038187065 +gdb_2372,CC(O)C1NC1C,4.15323,1.87865,1.49554,2.2061,64.28,-0.2434,0.073,0.3164,877.0549,0.158722,-326.952955,-326.944489,-326.943545,-326.985786,30.473,-1611.224738868,-1621.909334611,-1631.986501642,-1493.832237675 +gdb_66877,NC12C3N=C4NC1C4C23,3.1373,1.96936,1.77187,3.86,72.97,-0.2047,-0.0432,0.1615,825.9142,0.125489,-396.784376,-396.777789,-396.776845,-396.814858,27.743,-1537.55392725,-1547.641134425,-1556.531054428,-1426.814903984 +gdb_117433,COCC(=O)CCC#C,6.34722,0.56147,0.52259,3.3254,79.83,-0.2482,-0.017,0.2312,2065.8949,0.154423,-422.994491,-422.983592,-422.982648,-423.033131,36.742,-1841.863789291,-1851.911463399,-1862.580371417,-1716.5998152021 +gdb_84606,CN1C=NC2CC12C#C,2.54792,1.70691,1.21612,2.7557,81.01,-0.2097,0.019,0.2287,1043.2018,0.135556,-380.827435,-380.819004,-380.81806,-380.860537,31.726,-1713.178008625,-1722.997269457,-1732.480185465,-1597.705684972 +gdb_51006,O=CCC1(CO1)C1CO1,3.60898,0.97834,0.86439,2.2571,68.57,-0.2527,-0.0311,0.2216,1321.7251,0.132843,-458.917281,-458.908353,-458.907408,-458.952125,31.512,-1657.0805865521,-1666.587347902,-1676.069636401,-1542.5495263991 +gdb_7262,CC(O)C(=O)CC=O,3.52338,1.30863,1.06223,1.54,62.67,-0.2653,-0.0571,0.2083,1090.783,0.126803,-420.902648,-420.893559,-420.892615,-420.937621,31.225,-1551.7462983031,-1560.262850451,-1569.153397963,-1446.423305216 +gdb_17186,OCC12OC3C1CC23,4.12153,1.85901,1.61233,2.0151,64.12,-0.2393,0.0679,0.3073,827.6506,0.13036,-383.639385,-383.632622,-383.631678,-383.670379,26.296,-1523.222249199,-1533.1990147901,-1542.089562302,-1415.6584214731 +gdb_90985,CC1OC2C3CC2C13O,2.73358,1.8744,1.37636,1.3291,74.4,-0.2381,0.0635,0.3015,978.3542,0.159695,-422.984625,-422.976986,-422.976042,-423.016194,31.012,-1835.6727854971,-1847.766138945,-1858.435046963,-1705.971695269 +gdb_20337,C1C2C1C1=CN=NN21,5.75653,2.10883,1.77522,5.1866,63.19,-0.2508,-0.0139,0.2369,712.158,0.098123,-357.564652,-357.559234,-357.55829,-357.594114,21.221,-1303.8658105961,-1312.0202900511,-1319.131849548,-1214.9848083271 +gdb_23380,ON=C1C2C3C(O)C2C13,6.38777,0.95356,0.9215,2.2455,74.1,-0.2306,0.0314,0.262,1242.2674,0.12362,-437.752028,-437.744363,-437.743418,-437.784104,29.732,-1541.454523194,-1550.865275667,-1559.754568161,-1431.819915768 +gdb_22739,ON=C1C(O)CC11CN1,2.51996,1.39916,1.00056,1.7856,73.68,-0.2404,-0.0202,0.2202,1174.7798,0.134844,-455.052516,-455.043726,-455.042782,-455.086224,32.788,-1581.0666563281,-1590.659386411,-1600.142302419,-1465.462555785 +gdb_53568,CC#CCC1C2CCC12,4.30122,0.74461,0.72201,0.3398,91.2,-0.2343,0.0672,0.3014,1685.148,0.182112,-349.901726,-349.892186,-349.891242,-349.938072,34.579,-2056.662002518,-2069.3408218631,-2081.195721891,-1917.099608355 +gdb_61910,NC(=O)C(O)CCC#C,3.52405,0.74691,0.66466,3.8763,75.03,-0.2563,0.012,0.2683,1654.4552,0.144875,-439.08874,-439.078399,-439.077455,-439.12493,36.974,-1752.401713688,-1761.910357565,-1771.986269578,-1631.977716516 +gdb_81389,CC1C2CC(C#N)C1O2,2.68802,1.5384,1.2677,2.935,74.88,-0.2668,0.029,0.2958,1037.983,0.149443,-401.945664,-401.937995,-401.937051,-401.977695,29.926,-1799.2960887671,-1810.4820642011,-1820.557976214,-1676.5183053361 +gdb_42617,O=C1C2C3OC(=O)C1C23,2.80945,1.9225,1.40541,5.1631,61.68,-0.2657,-0.0374,0.2283,875.5414,0.090175,-456.583853,-456.577646,-456.576701,-456.614615,24.405,-1448.5367555281,-1456.1967578911,-1463.3070623701,-1358.186127181 +gdb_109191,CNC1=NCC(N1)C#N,3.74495,0.9985,0.91649,4.0868,75.36,-0.2269,0.0135,0.2404,1309.165,0.138133,-414.214461,-414.205642,-414.204698,-414.248589,31.491,-1658.489344257,-1668.063876579,-1677.546792587,-1543.044631 +gdb_82157,OC1C2OC2C1CC=O,3.3999,1.08078,0.9361,3.3739,68.26,-0.2443,-0.0195,0.2248,1234.3947,0.134266,-458.9233,-458.914873,-458.913929,-458.957221,30.835,-1660.8575632231,-1670.678706582,-1680.16162259,-1545.747312263 +gdb_120086,CCCC1C2C3CC3N12,3.86673,0.90632,0.82833,1.4931,85.99,-0.2128,0.0658,0.2786,1498.6698,0.194276,-367.115792,-367.106979,-367.106035,-367.14987,34.104,-2042.0435528541,-2056.0664964771,-2068.51439251,-1894.0643804741 +gdb_67513,OC12C(C=O)C1N1CC21,2.49062,1.51067,1.13897,2.5751,70.73,-0.2351,-0.0379,0.1972,1070.6098,0.122436,-437.781406,-437.773485,-437.77254,-437.814122,30.22,-1559.8894825961,-1569.139592765,-1578.028885259,-1450.65648093 +gdb_122419,CCCOC1CC(C)C1,5.34314,0.58376,0.56576,0.9171,91.31,-0.2415,0.0881,0.3296,2120.564,0.227457,-389.487061,-389.476347,-389.475403,-389.523829,38.996,-2286.603890442,-2302.099597688,-2316.326481736,-2120.308357861 +gdb_65202,CC1(CC1)C1OC2CC12,3.05582,1.3687,1.14213,1.4716,81.5,-0.2331,0.0842,0.3173,1155.286,0.182184,-387.032392,-387.023961,-387.023017,-387.065272,33.449,-2001.9802407491,-2015.3543400661,-2027.209240094,-1859.9868767201 +gdb_82469,CC1C2CC3(O)C2CC13,2.63028,1.65335,1.49499,1.2641,81.48,-0.2399,0.0798,0.3197,1016.0413,0.184372,-387.06021,-387.052587,-387.051643,-387.091627,32.061,-2019.436286111,-2033.3174127001,-2045.172312728,-1876.5248764151 +gdb_28903,Cc1cncc(c1O)C,2.31517,1.78271,1.01991,3.0169,82.36,-0.2388,-0.0014,0.2374,1155.2947,0.148379,-402.026368,-402.017744,-402.0168,-402.059305,32.451,-1849.938575103,-1860.5252794421,-1870.601191455,-1727.729314826 +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_8096,CC12OC(=O)C1C2O,2.95203,2.16105,1.56342,4.6562,58.36,-0.2735,0.0016,0.2752,828.1158,0.105585,-419.671037,-419.663669,-419.662725,-419.702448,27.343,-1406.7509312181,-1414.570320867,-1422.274876369,-1312.5637128451 +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_82454,CC1N2CC3(C)C2C13O,2.38533,1.72859,1.35588,2.2848,78.69,-0.2129,0.0636,0.2765,1052.3616,0.169882,-403.074344,-403.06562,-403.064675,-403.106964,34.202,-1879.701326973,-1892.0023859001,-1903.263662414,-1743.922184571 +gdb_9447,CC1(OCC1=O)C#N,2.82301,1.82069,1.71779,3.6478,59.47,-0.2828,-0.0615,0.2213,834.7123,0.093181,-398.602885,-398.595124,-398.59418,-398.635172,27.135,-1352.0566192691,-1358.740845137,-1365.852404634,-1265.052496419 +gdb_39383,C1CC2OC2CCC=C1,2.26476,1.69175,1.11421,1.6425,83.33,-0.2408,0.0235,0.2642,1142.6825,0.185106,-387.078225,-387.070222,-387.069278,-387.110862,31.824,-2030.740860746,-2044.383533915,-2056.238433943,-1888.59501203 +gdb_7675,CC1(O)CC2OCC12,3.6199,1.81305,1.64663,1.544,67.0,-0.2408,0.0695,0.3104,862.6742,0.153044,-384.903122,-384.895498,-384.894554,-384.934967,29.642,-1688.3769704181,-1699.590556248,-1709.66709577,-1567.976191079 +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_57992,CN(C)C(=O)CCC#C,3.99316,0.74442,0.63734,3.5064,83.97,-0.2401,0.028,0.268,1742.0437,0.167864,-403.146732,-403.135769,-403.134825,-403.183961,37.843,-1925.125448465,-1936.021514741,-1947.283418764,-1792.238495044 +gdb_110758,COC1C2OC(=N)C12O,2.27649,1.44688,1.34115,1.7006,67.05,-0.2465,0.007,0.2534,1059.4567,0.122045,-474.962505,-474.953801,-474.952857,-474.996187,31.585,-1536.8548822241,-1545.613025337,-1554.5029453401,-1427.97203058 +gdb_14349,CC1CC2COC2C1,4.36463,1.55202,1.3343,1.8545,73.96,-0.2408,0.0792,0.32,991.3809,0.179117,-349.004829,-348.99744,-348.996496,-349.036598,28.735,-1888.53226113,-1901.6710445721,-1912.933576104,-1754.9688530071 +gdb_25669,CC#Cc1nccn1C,3.62489,1.01023,0.79798,3.845,90.57,-0.2059,-0.0046,0.2014,1425.9098,0.136158,-380.892088,-380.882808,-380.881864,-380.928085,31.867,-1753.748348002,-1763.0348536931,-1772.517769701,-1640.092662904 +gdb_58591,CC(O)C1(C)OCCO1,2.4424,1.44218,1.26934,2.5154,73.72,-0.2456,0.0766,0.3222,1125.8959,0.18103,-461.372749,-461.363168,-461.362224,-461.406901,36.124,-1942.2056159361,-1954.856824885,-1966.7117249131,-1800.498396011 +gdb_71849,CC12OC3C=CC1OC23,2.84467,1.98,1.6947,0.2749,71.42,-0.2397,-0.0105,0.2292,873.1931,0.136693,-421.781072,-421.774345,-421.7734,-421.811697,27.993,-1708.2840659341,-1719.1726021021,-1728.654890601,-1591.3615689821 +gdb_41690,C1CC2C1CC1CC2O1,2.97572,1.75477,1.47337,1.6427,80.2,-0.2341,0.08,0.3141,981.3423,0.186392,-387.07621,-387.069273,-387.068329,-387.107309,29.188,-2029.4764301111,-2043.7880278741,-2055.642927902,-1886.3654725531 +gdb_85752,CC1OC(C#N)C2NC12,3.07934,1.33708,1.12482,5.9157,72.82,-0.2626,0.0193,0.2819,1110.9516,0.136821,-417.995521,-417.987542,-417.986597,-418.028247,30.063,-1681.977633636,-1692.0799010271,-1701.562189526,-1566.013342927 +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_106438,COC12CC(C1)C2C#N,2.65077,1.38325,1.09309,4.8979,77.21,-0.2691,0.0266,0.2957,1149.8759,0.147783,-401.906241,-401.897928,-401.896984,-401.939511,31.114,-1774.5578014601,-1785.3396610981,-1795.415573111,-1652.55750168 +gdb_81706,CC1C2CCCCC1O2,2.04426,1.67844,1.5618,1.626,83.9,-0.2371,0.0755,0.3126,1074.3953,0.208815,-388.294405,-388.286193,-388.285249,-388.326587,33.313,-2166.053136452,-2181.3417657281,-2194.382657766,-2010.2508093691 +gdb_21031,Cc1cc(n(n1)C)O,3.9427,1.7272,1.21945,2.5192,68.36,-0.2109,0.0449,0.2557,976.4975,0.130358,-379.949604,-379.941133,-379.940189,-379.983044,29.724,-1557.012353831,-1565.916706541,-1574.807254053,-1450.623222953 +gdb_88940,OC1CC1NC(=N)C=O,3.95367,0.82949,0.72068,4.6363,74.62,-0.2233,-0.0636,0.1597,1515.0734,0.134254,-455.12774,-455.118323,-455.117379,-455.16315,33.649,-1628.2703933441,-1637.469675284,-1646.952591292,-1513.734313119 +gdb_55111,[O-]C(=O)C1CC2(CC2)[NH2+]1,4.28393,0.97824,0.90698,5.27,72.62,-0.2419,0.0176,0.2596,1303.445,0.148189,-439.085924,-439.077733,-439.076789,-439.11955,31.057,-1750.6346483441,-1761.4924365711,-1771.568348584,-1628.601718096 +gdb_58000,CC(C)C(=O)CNC=O,3.77326,0.7217,0.67765,3.0032,77.78,-0.2508,-0.03,0.2209,1719.2198,0.168236,-440.339998,-440.329311,-440.328366,-440.377937,36.764,-1909.7257500961,-1920.794381347,-1932.0556578611,-1777.028304393 +gdb_63114,CC1(N)C2COC12C#N,2.24528,1.71262,1.22558,5.3878,74.61,-0.2493,-0.0004,0.2489,1055.758,0.135396,-417.968098,-417.959482,-417.958538,-418.000893,32.654,-1664.769454329,-1674.471998487,-1683.954914495,-1548.848461741 +gdb_67478,OC12C3NC1CCOC23,2.56085,1.71678,1.58204,1.8145,69.98,-0.2041,0.0682,0.2723,943.3584,0.149721,-439.027134,-439.019701,-439.018757,-439.05875,29.622,-1713.743394234,-1725.0768342831,-1735.152746296,-1590.449170896 +gdb_131954,Cc1c[nH]nc1N(=O)=O,2.70449,1.6661,1.03751,6.2011,68.0,-0.2684,-0.0733,0.1951,1062.1978,0.101884,-469.947091,-469.939434,-469.938489,-469.979889,27.6,-1366.649968573,-1374.287380612,-1381.990681096,-1270.223170579 +gdb_71491,CC12OC3C1C=CC23O,2.25478,2.02003,1.71472,2.4621,71.91,-0.2235,-0.0076,0.2158,904.5254,0.134146,-421.751912,-421.744172,-421.743228,-421.783475,31.044,-1689.9859034941,-1700.2387730451,-1709.721689053,-1573.652009984 +gdb_7650,CC1CC(O1)C(C)=O,4.71106,1.28943,1.09343,1.8617,68.35,-0.2325,-0.0154,0.2171,1111.7841,0.151288,-384.949364,-384.940499,-384.939555,-384.984069,31.115,-1717.3942415961,-1727.829088757,-1737.905628279,-1598.788137997 +gdb_23337,ON=C1C2OC1C2C=O,2.26762,1.58561,1.1144,1.8567,66.36,-0.2538,-0.0444,0.2094,1065.2085,0.098073,-473.68518,-473.677176,-473.676232,-473.718341,28.979,-1363.1735687131,-1370.593862638,-1378.297790631,-1267.334746652 +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_30532,Cc1coc(n1)N=CN,6.82857,0.83782,0.74982,4.0949,83.34,-0.1977,-0.0165,0.1812,1480.5554,0.124432,-434.117841,-434.108976,-434.108032,-434.151797,31.561,-1610.130363172,-1618.787477336,-1627.677397339,-1501.3152825 +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_75247,CC1=CCC2(C1)CCC2,3.43747,1.1108,0.99723,0.247,91.53,-0.2244,0.0347,0.259,1324.6908,0.206619,-351.169139,-351.16037,-351.159426,-351.202482,34.59,-2224.123446821,-2239.0631810931,-2252.104073131,-2069.305681359 +gdb_4246,N=C1NC(=O)OC=N1,4.18782,2.05836,1.38005,1.9296,55.63,-0.2755,-0.0582,0.2173,793.8273,0.074847,-430.787166,-430.781112,-430.780168,-430.817736,22.081,-1170.48626261,-1176.463285835,-1182.388853322,-1095.159454741 +gdb_84427,OC1C=CC(C=O)C1O,2.04243,1.85189,1.55158,3.1253,68.95,-0.2594,-0.0493,0.21,958.052,0.136297,-458.976333,-458.968276,-458.967332,-459.00879,30.814,-1694.1362480201,-1704.1895697091,-1713.6724857171,-1578.1073238841 +gdb_10215,COCC(CO)C=O,3.98237,1.05679,0.88157,3.7254,65.47,-0.2537,-0.0353,0.2184,1301.1669,0.151219,-422.067497,-422.058042,-422.057098,-422.102335,32.28,-1654.8479095301,-1664.9118988721,-1674.988438394,-1536.069240956 +gdb_43794,O=C1CC2(CC2)C11CN1,2.48366,1.61965,1.16478,1.8876,77.95,-0.2441,-0.0312,0.213,1085.363,0.147194,-401.913393,-401.905246,-401.904302,-401.946219,31.277,-1779.0457458281,-1789.9317719601,-1800.007683973,-1656.766832052 +gdb_99407,CN=C(N(C)C=O)OC,2.15514,1.30198,0.89094,2.6072,76.86,-0.2481,-0.0005,0.2476,1337.854,0.15714,-456.364665,-456.354187,-456.353242,-456.400477,35.917,-1776.600343255,-1786.9109436341,-1797.579224143,-1648.9455598761 +gdb_115157,CCC1COC(=O)C1C,3.09763,1.10711,0.90264,4.4995,77.88,-0.2584,0.0153,0.2737,1346.7261,0.182897,-424.284677,-424.275343,-424.274399,-424.318957,34.507,-2023.6154960511,-2036.4223272321,-2048.2772272601,-1882.24462095 +gdb_61158,CN(CC#C)C(=O)C=O,3.07004,1.01472,0.8552,2.308,73.81,-0.2549,-0.0788,0.1762,1334.2133,0.12094,-437.871165,-437.861213,-437.860269,-437.907568,33.852,-1616.2140629271,-1624.1897023171,-1633.07962232,-1509.2946869441 +gdb_58783,CC(O)C12CC1(O)CO2,2.60601,1.27692,1.23264,0.469,71.45,-0.2329,0.0625,0.2954,1142.0502,0.157,-460.11371,-460.104464,-460.10352,-460.147725,34.991,-1779.9989319991,-1791.083250975,-1801.752158993,-1651.576705113 +gdb_47711,C1CNC(=O)NC(=O)N1,2.31498,1.66948,1.00546,5.6281,67.36,-0.2527,0.0132,0.2659,1116.3588,0.1282,-471.289932,-471.281905,-471.28096,-471.32363,29.419,-1581.4431617281,-1590.6255009251,-1599.514793419,-1472.210160062 +gdb_131194,C1C=Cn2c1c(nn2)O,3.57518,1.63279,1.12868,3.6372,70.97,-0.2205,-0.033,0.1875,991.1543,0.103634,-432.868734,-432.862191,-432.861247,-432.899574,25.72,-1454.1560986231,-1462.4931831971,-1470.19711119,-1356.756661679 +gdb_49710,O=CC1C2CCC1OC2,3.0034,1.47006,1.43293,2.2894,74.22,-0.245,-0.0301,0.2149,1000.3517,0.16149,-423.045001,-423.037541,-423.036597,-423.077212,29.053,-1873.5592688811,-1885.7649464401,-1896.433854458,-1744.261039431 +gdb_128149,CNc1cn[nH]c1C#N,2.26295,1.53214,0.92159,2.9034,77.99,-0.2126,-0.0323,0.1803,1199.3614,0.114882,-413.014523,-413.006145,-413.005201,-413.047881,30.023,-1533.369069729,-1541.443228032,-1549.74015203,-1430.812136314 +gdb_36879,C(C1CC1)C1C2CC1C2,4.57333,0.8428,0.80919,0.0705,90.71,-0.268,0.0962,0.3642,1534.2669,0.207611,-351.088577,-351.08031,-351.079365,-351.122273,32.833,-2173.570066763,-2188.8248105531,-2201.865075082,-2018.9738119781 +gdb_8496,CC1(O)C2CC1(O)C2,2.70811,2.07927,1.98495,1.8846,67.76,-0.2481,0.0683,0.3165,827.449,0.15289,-384.890758,-384.882921,-384.881976,-384.922071,31.27,-1680.6184491421,-1691.698375555,-1701.774287568,-1559.883835015 +gdb_78517,CC1C2C3(C)OC2(C)C13,2.36238,1.74063,1.16565,1.6599,83.16,-0.2212,0.0919,0.3131,1138.9513,0.180032,-387.021137,-387.0121,-387.011156,-387.054115,35.209,-1994.9176269541,-2007.911455817,-2019.766355845,-1852.9857588071 +gdb_54044,NC(=O)C(CC#C)C#C,2.26152,1.24511,0.89932,3.3656,77.23,-0.2494,0.0124,0.2618,1284.08,0.12089,-400.712197,-400.702252,-400.701308,-400.748014,35.93,-1653.136064978,-1661.11672444,-1670.006644443,-1546.104992393 +gdb_120992,COCC1OC2COC12,3.71328,1.01607,0.91122,0.4553,71.95,-0.2485,0.0536,0.3021,1336.4024,0.158479,-460.098306,-460.089659,-460.088715,-460.132635,31.104,-1770.3327833631,-1781.79298023,-1792.461888248,-1642.107594303 +gdb_70541,CC12CC1CCC(=O)O2,2.56834,1.57148,1.19291,4.3218,75.33,-0.2524,0.0168,0.2692,1092.5956,0.159737,-423.06544,-423.057304,-423.056359,-423.098019,31.735,-1886.3849253321,-1898.1664068071,-1908.834687316,-1757.3176191941 +gdb_62909,CC1(C)C2CC1N2C=O,2.90852,1.40169,1.1174,4.3524,81.96,-0.2299,0.0287,0.2586,1147.5858,0.169752,-403.098806,-403.089956,-403.089012,-403.132099,33.774,-1895.0514521311,-1907.273444924,-1918.535348947,-1759.6946232861 +gdb_29204,Cc1coc(=O)nc1N,3.14235,1.44138,0.99427,7.3682,72.23,-0.2402,-0.0407,0.1994,1124.2417,0.112778,-454.023433,-454.014966,-454.014022,-454.056893,30.696,-1563.1594319951,-1571.177741997,-1579.474665995,-1460.770670992 +gdb_18128,C1CC2OCCC2O1,3.40425,2.26706,1.78174,0.4262,66.4,-0.2454,0.0793,0.3247,799.6832,0.156783,-384.955577,-384.948891,-384.947947,-384.986712,25.735,-1721.2929550131,-1733.095144285,-1743.171683807,-1600.446644284 +gdb_51814,N=COC1COC=NC1,4.65926,0.9052,0.79405,2.6087,72.27,-0.2543,0.0139,0.2682,1388.9873,0.137125,-455.146852,-455.138467,-455.137523,-455.181833,29.667,-1640.2633453521,-1650.11021658,-1659.593132588,-1525.458063766 +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_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_115995,CCN1CCN=C1C=O,2.09499,1.65722,1.02234,2.8406,79.85,-0.2148,-0.0642,0.1506,1192.4213,0.159504,-419.228758,-419.219566,-419.218621,-419.263582,32.518,-1827.993330355,-1839.111534817,-1849.779815326,-1699.974591756 +gdb_94532,CN1CCC1C(=O)C=O,2.26712,1.3221,1.14173,1.9649,73.85,-0.2246,-0.09,0.1346,1177.8854,0.145362,-439.070021,-439.060642,-439.059697,-439.105147,32.694,-1740.655372717,-1750.767680252,-1760.842964756,-1619.563705969 +gdb_81816,CC12OC1C(N)C2C#N,2.16526,1.74436,1.17634,5.5445,72.79,-0.2445,0.0255,0.2699,1077.2721,0.135396,-417.98197,-417.973256,-417.972312,-418.01522,32.413,-1673.474259177,-1683.115307453,-1692.598223461,-1557.8387831841 +gdb_95814,CC1CCCC(O)C=C1,2.82132,1.14704,0.87241,1.3549,87.45,-0.2375,0.0166,0.2541,1392.7272,0.206707,-388.305252,-388.296035,-388.295091,-388.338793,36.403,-2172.8597265751,-2187.5177093061,-2200.558601344,-2017.9101842231 +gdb_30891,COc1c(nc([nH]1)O)O,3.06933,1.25905,0.92811,1.4322,64.47,-0.174,0.0602,0.2342,1200.1993,0.11203,-491.103509,-491.094482,-491.093538,-491.137691,32.264,-1476.731989916,-1484.398267369,-1492.695191367,-1374.5402667391 +gdb_39139,C1CC2(CCC3NC23)O1,3.35782,1.39443,1.25672,1.0299,78.06,-0.2309,0.0751,0.3061,1079.3628,0.173297,-403.120438,-403.11279,-403.111845,-403.152871,30.253,-1908.625726819,-1921.6019854301,-1932.863261944,-1772.7292402341 +gdb_34370,N#CC12CC=CC1CO2,2.74927,1.63632,1.31468,4.3908,73.69,-0.2659,-0.0035,0.2624,988.1519,0.125687,-400.752558,-400.745279,-400.744335,-400.784357,27.963,-1678.4629557271,-1688.116554183,-1697.006474186,-1568.91055198 +gdb_56015,[O-]C(=O)CC1[NH2+]CC=C1,3.97045,1.02208,0.86946,6.4206,73.63,-0.244,-0.0016,0.2423,1302.5748,0.149727,-439.126116,-439.118079,-439.117135,-439.15946,30.103,-1775.8554900721,-1786.809914685,-1796.885826698,-1653.645602286 +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_125708,CC1=NOC(=N)C(C)=N1,3.01068,1.46479,0.99743,1.5598,77.43,-0.2511,-0.0811,0.17,1158.2046,0.123003,-434.062822,-434.054331,-434.053387,-434.096099,31.13,-1575.605445501,-1584.497248031,-1593.387168034,-1466.364286218 +gdb_20488,C1c2c(nn[nH]2)CO1,5.12561,2.04424,1.48879,3.6567,59.36,-0.2447,-0.0097,0.235,772.1015,0.098787,-394.757765,-394.75179,-394.750846,-394.788205,21.864,-1288.3701033501,-1296.1744327831,-1303.28599228,-1199.846781211 +gdb_56316,CC(=O)CCCNC=O,4.75966,0.53427,0.51572,3.1168,78.15,-0.248,-0.0146,0.2333,2125.7542,0.16827,-440.337989,-440.327139,-440.326194,-440.376717,36.465,-1908.4650845151,-1919.431431799,-1930.692708313,-1776.2627434131 +gdb_80455,CC1C2CC(O)C(=O)C12,2.23791,1.60235,1.41884,2.5574,74.81,-0.2411,-0.0251,0.216,1039.28,0.15978,-423.044179,-423.035807,-423.034863,-423.077261,32.309,-1873.0434564831,-1884.676845834,-1895.345753852,-1744.2917873721 +gdb_27639,Cc1cc(c([nH]1)N)C#N,3.14366,1.21366,0.88212,6.2921,81.62,-0.1973,0.0108,0.2081,1266.0436,0.125806,-396.995712,-396.986904,-396.98596,-397.029082,32.318,-1670.1691692741,-1678.86267896,-1687.752598963,-1561.2423920001 +gdb_39027,C1C2CC=C3COCC123,3.11728,1.66985,1.25955,1.5234,80.87,-0.2248,0.014,0.2388,1022.8122,0.16176,-385.882272,-385.875116,-385.874172,-385.91371,28.904,-1908.1212095831,-1920.5182773871,-1931.187185405,-1778.5939393481 +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_20931,CCNc1ccn[nH]1,7.29825,1.08978,0.96107,3.6891,71.49,-0.197,0.0413,0.2383,1200.1967,0.144335,-360.058646,-360.050699,-360.049755,-360.091409,28.924,-1613.166251714,-1623.2879718841,-1632.771515401,-1499.61473311 +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_14912,C#CC1CCCOC1,4.43906,1.42495,1.15306,1.1881,73.84,-0.246,0.0535,0.2995,1037.4483,0.154944,-347.782023,-347.77447,-347.773526,-347.813653,29.322,-1749.06211079,-1760.3208772681,-1770.39741679,-1628.782440688 +gdb_74971,NC1=NC2COC1C2=O,2.56973,1.74002,1.51375,3.0993,66.9,-0.2268,-0.0252,0.2015,921.5233,0.114819,-453.954917,-453.947858,-453.946914,-453.986205,27.754,-1520.165025351,-1529.066868025,-1537.363792023,-1416.4133148 +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_51105,O=CCC12CN1C(=O)C2,4.60995,0.90916,0.83397,2.6189,70.24,-0.2581,-0.0421,0.216,1329.9737,0.122298,-437.872518,-437.864175,-437.863231,-437.906744,30.017,-1617.0630826041,-1626.0483839751,-1634.938303978,-1508.7776195281 +gdb_39374,C1C2OCC=CC=CC12,2.79036,1.72204,1.26683,1.0418,82.26,-0.2234,-0.0111,0.2122,1021.7424,0.160103,-385.824966,-385.817335,-385.816391,-385.856646,30.97,-1872.1611788291,-1884.260179858,-1894.929087876,-1742.785765772 +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_84666,CN1C=NC2CC2N=C1,3.25298,1.49977,1.10838,2.4947,81.56,-0.2112,-0.0086,0.2026,1103.2981,0.149926,-398.117385,-398.109388,-398.108444,-398.151072,29.983,-1746.177451917,-1757.1569768901,-1767.232888903,-1624.078633224 +gdb_20517,CC(=O)c1cnoc1,4.98572,1.5362,1.18299,3.1775,60.79,-0.2626,-0.0567,0.2059,937.8894,0.095177,-398.614432,-398.607354,-398.60641,-398.646376,24.832,-1359.3024656921,-1366.415280207,-1373.526839704,-1272.083107255 +gdb_51470,O=CCC1C2CCCN12,2.93284,1.19234,1.08209,2.6821,78.35,-0.2275,-0.0239,0.2035,1202.2347,0.171703,-403.136903,-403.128343,-403.127398,-403.171346,31.557,-1918.9576625041,-1931.361632907,-1942.622909421,-1784.3224690091 +gdb_1140,CC1(O)CC(O)C1,4.55793,2.06467,1.86807,0.459,60.22,-0.2499,0.0765,0.3264,750.1018,0.146823,-346.843297,-346.835676,-346.834732,-346.87426,29.349,-1554.6842954411,-1565.010583545,-1574.494754571,-1442.857171569 +gdb_117361,CCCC(=O)NC1CC1,4.98294,0.6554,0.62271,3.2188,84.48,-0.2374,0.034,0.2715,1900.2046,0.193016,-404.374685,-404.364195,-404.363251,-404.412187,37.209,-2067.8253876281,-2080.795371149,-2093.243267182,-1921.7387823921 +gdb_50729,N=CN1CCCOC1=N,2.56341,1.56216,1.01144,2.8442,77.0,-0.2263,0.0088,0.2351,1153.9677,0.150617,-435.293005,-435.284841,-435.283897,-435.326448,30.431,-1719.704729734,-1730.578833195,-1740.654745208,-1597.196775173 +gdb_90880,CC1OC2C3CC(C3)C12,3.23754,1.5557,1.41599,1.653,81.11,-0.2402,0.0898,0.3299,1021.2743,0.185533,-387.062755,-387.05558,-387.054636,-387.093993,30.017,-2021.033296516,-2035.195547137,-2047.050447165,-1878.009562709 +gdb_59098,CC(O)C1C(C)CC1=O,2.15781,1.4422,1.12445,2.5846,78.59,-0.2447,-0.0249,0.2198,1207.8812,0.180402,-424.241571,-424.231777,-424.230833,-424.276332,36.668,-1996.5660930971,-2009.0842701381,-2020.939170166,-1855.4970498251 +gdb_83776,CN1C2CCC3OC2C13,2.95619,1.73608,1.52049,1.2552,77.27,-0.2085,0.0742,0.2827,968.1066,0.173583,-403.101981,-403.094937,-403.093993,-403.132977,29.368,-1897.0437932061,-1910.3990672531,-1921.660971276,-1760.245576188 +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_46924,O=C1NCC2NC2CN1,2.7155,1.59043,1.25129,5.4134,71.82,-0.2304,0.0514,0.2818,1035.3267,0.15137,-435.274342,-435.266312,-435.265368,-435.307319,30.506,-1707.993529267,-1718.9517189341,-1729.027630947,-1585.193155512 +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_60369,CC(C)COC(C)C=O,3.64509,0.69601,0.60622,2.7857,83.77,-0.2534,-0.0269,0.2265,1882.1848,0.201219,-425.439061,-425.427599,-425.426654,-425.476877,40.064,-2120.1502255931,-2133.39882311,-2146.439087639,-1967.627260544 +gdb_99467,OCC(C#C)C(=O)C#N,2.45702,1.1974,0.87475,2.7253,68.93,-0.2841,-0.0988,0.1853,1258.9569,0.097465,-436.655392,-436.645798,-436.644854,-436.690949,32.912,-1481.1571833841,-1487.580365508,-1495.284293501,-1387.077896559 +gdb_68407,CC12CC(CC1(C)O)O2,2.20125,1.83262,1.53537,2.7177,77.31,-0.234,0.069,0.303,1012.9882,0.181305,-424.215731,-424.206886,-424.205942,-424.248226,35.443,-1980.3512605371,-1993.4649436191,-2005.319843647,-1837.8602818711 +gdb_30847,Cc1nc(c(o1)NC)N,2.29212,1.44257,0.91549,1.1989,78.16,-0.1835,0.0272,0.2107,1286.4591,0.148008,-435.297764,-435.288184,-435.28724,-435.332412,33.984,-1722.691045065,-1732.676595782,-1742.752507795,-1600.939238849 +gdb_25084,N=C1OC=C2OCCN12,3.3525,1.66731,1.1337,3.0958,68.45,-0.1862,0.0522,0.2384,1004.42,0.11512,-453.954078,-453.946991,-453.946047,-453.985872,26.83,-1519.6385453,-1528.5228177221,-1536.81974172,-1416.204354303 +gdb_68715,CC12CC1(C#N)C1NC21,2.42421,1.65033,1.35347,5.4309,77.84,-0.2505,0.0194,0.2699,1013.9135,0.136655,-380.829087,-380.82122,-380.820276,-380.861289,30.387,-1714.214653493,-1724.387829401,-1733.870745409,-1598.1775717401 +gdb_94850,CC1CCC2(COC2)O1,3.62832,1.13551,1.05223,2.6697,77.97,-0.2432,0.0663,0.3095,1236.3723,0.182969,-424.219413,-424.210827,-424.209883,-424.253208,32.651,-1982.661748675,-1995.9379565881,-2007.792856616,-1840.986531709 +gdb_50450,[NH2+]=C1NC[C-](C=O)C1=O,3.09936,1.33944,0.94075,10.8902,77.59,-0.1906,-0.0513,0.1393,1161.9835,0.113039,-453.979404,-453.971211,-453.970267,-454.012203,30.222,-1535.530838234,-1543.721085702,-1552.0180097,-1432.727293782 +gdb_132312,c1c(=O)[nH]c(nc1F)N,2.00752,1.85577,0.96485,5.0001,64.95,-0.2285,-0.0241,0.2044,1090.7278,0.0908,-494.117743,-494.110462,-494.109518,-494.149476,27.925,-1377.175804539,-1384.160607218,-1391.271539206,-1286.853414097 +gdb_58401,CC(O)C(OC=N)C#N,2.1775,1.18872,0.80038,4.3048,72.0,-0.2869,-0.0029,0.284,1386.6443,0.133034,-455.14269,-455.132495,-455.131551,-455.178824,35.021,-1637.6516528941,-1646.362732832,-1655.8456488401,-1523.569889185 +gdb_59373,CC(C)C1CC(N1)C#N,4.44348,0.81524,0.72959,5.1372,83.87,-0.246,0.0183,0.2643,1575.3479,0.182373,-383.269392,-383.259671,-383.258727,-383.304238,35.817,-1989.82476391,-2002.3887491081,-2014.243649136,-1848.7048924091 +gdb_62874,CC1(C)C2CC1C2(C)C,2.64058,1.49894,1.11063,0.1005,93.69,-0.2731,0.0957,0.3688,1230.8746,0.228323,-352.289541,-352.279902,-352.278958,-352.322871,39.044,-2299.334165525,-2315.5050724551,-2329.731956503,-2131.1372806741 +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_49311,C1CCNC=C(C1)C=O,3.04955,1.1567,0.87303,5.7335,87.7,-0.2096,-0.0173,0.1923,1324.249,0.173827,-403.184957,-403.176571,-403.175626,-403.218109,32.147,-1949.11197999,-1961.6251369591,-1972.886413473,-1813.6666723761 +gdb_118256,CCCC(C)OC=NC,2.57682,0.71122,0.58448,2.8011,91.86,-0.2433,0.0302,0.2735,2019.2133,0.214162,-405.560369,-405.548786,-405.547842,-405.598242,40.567,-2184.00114887,-2198.0623705421,-2211.696258585,-2024.7763877011 +gdb_90984,CC1OC2C3CC2C13C,2.64529,1.85204,1.34781,1.4644,81.66,-0.2332,0.087,0.3202,1027.7526,0.183316,-387.05907,-387.051206,-387.050262,-387.090826,32.165,-2018.7209258511,-2032.450822771,-2044.305722799,-1876.022241706 +gdb_131493,OC1CC1C1=NON=C1,3.95287,1.15035,0.99427,5.4766,67.43,-0.2718,-0.0348,0.237,1154.0503,0.112802,-453.882883,-453.875355,-453.874411,-453.91553,28.049,-1474.963042045,-1483.570582998,-1491.867506996,-1372.0641162251 +gdb_110150,CCC1C(CC1=O)C#C,2.40293,1.1692,0.8467,1.978,83.11,-0.2419,-0.0241,0.2178,1379.2501,0.156474,-385.872475,-385.862884,-385.861939,-385.907316,35.232,-1901.9735039101,-1912.8425872991,-1923.510867808,-1774.5816468021 +gdb_114009,CCN1CC1CCC=O,2.93582,0.73483,0.62552,2.2868,84.85,-0.2299,-0.023,0.2069,1813.5322,0.191753,-404.328423,-404.318033,-404.317089,-404.365269,36.726,-2038.79556627,-2051.8283006911,-2064.276196724,-1892.29731513 +gdb_4665,c1c(c[nH]c1N)C=O,7.09407,1.23147,1.05333,5.1464,68.35,-0.2053,-0.0259,0.1795,1044.0199,0.108761,-378.768449,-378.761063,-378.760119,-378.800129,26.96,-1443.67858085,-1451.486675337,-1459.191230839,-1349.555995904 +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_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_11493,C1CC1NC(=N)C=O,6.36661,1.03598,0.94021,3.5951,68.88,-0.2387,-0.0689,0.1699,1205.8496,0.129942,-379.912923,-379.90471,-379.903766,-379.946211,29.313,-1533.994696202,-1543.060946234,-1551.951493746,-1427.510183956 +gdb_13860,NC(=O)C1CCCO1,3.69084,1.69155,1.38239,3.0139,63.64,-0.2309,0.0341,0.2649,923.478,0.143833,-401.045086,-401.037315,-401.036371,-401.077861,28.631,-1628.8564867501,-1639.088648504,-1648.572192021,-1515.416664748 +gdb_35348,N#CC1NC23CC(C2)C13,3.74325,1.37942,1.24287,4.917,78.36,-0.2406,0.0118,0.2524,1025.0782,0.13755,-380.735012,-380.728048,-380.727104,-380.766236,28.334,-1655.181744318,-1665.921560853,-1675.404476861,-1538.530958763 +gdb_82376,CC1C2NC2CN2CC12,2.31886,1.93229,1.32697,2.3296,81.65,-0.2108,0.0682,0.279,1040.6207,0.185613,-383.227145,-383.21935,-383.218406,-383.258976,31.686,-1963.314391187,-1977.0869587191,-1988.941858747,-1820.3025800511 +gdb_23324,ON=C1CC2CCC1C2,3.25934,1.27839,1.19273,1.0455,81.46,-0.2352,0.0186,0.2539,1125.959,0.173933,-403.137271,-403.129731,-403.128787,-403.169129,30.838,-1919.188585816,-1932.232615399,-1943.494519422,-1782.931281556 +gdb_103687,OCC1(O)CC(C1)C=O,3.90221,0.83758,0.79218,4.01,73.42,-0.2451,-0.0208,0.2243,1458.0167,0.157011,-460.156052,-460.146576,-460.145632,-460.19072,34.939,-1806.5689180771,-1817.508909983,-1828.177818001,-1678.556454568 +gdb_112732,COC1CC(C)C1(C)C,2.34196,1.18604,1.00166,0.9595,89.62,-0.242,0.0813,0.3233,1384.6989,0.226439,-389.485536,-389.474675,-389.473731,-389.520774,40.748,-2285.6469392171,-2301.05040264,-2315.277286688,-2118.391317866 +gdb_16857,N=C1CN2CC2CO1,3.74755,2.09732,1.65621,2.8802,65.75,-0.2391,0.0219,0.261,801.4934,0.132994,-379.902737,-379.896166,-379.895222,-379.933426,25.563,-1527.602889528,-1537.699509338,-1546.59005685,-1419.487481391 +gdb_80634,CN1C2CC(C2)C1C#N,2.56097,1.60696,1.21247,4.652,79.59,-0.2287,0.0295,0.2582,1073.867,0.161367,-382.054135,-382.046369,-382.045425,-382.086263,30.535,-1855.091679011,-1867.1053388161,-1877.774246834,-1725.63719982 +gdb_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_73628,CC12CCOC1C=CC2,2.16696,1.91946,1.44497,1.6369,81.73,-0.2412,0.0195,0.2607,1025.9054,0.184848,-387.115377,-387.107541,-387.106597,-387.147567,31.615,-2054.0540751141,-2067.8015422861,-2079.656442314,-1911.627729875 +gdb_86644,CC1CN(C=N)C(=O)N1,2.95675,1.30427,1.02561,5.9161,76.08,-0.2373,0.0058,0.2432,1191.1393,0.149202,-435.317219,-435.308469,-435.307525,-435.351081,31.879,-1734.8992326601,-1745.4056158471,-1755.48152786,-1612.65420437 +gdb_49969,O=CC1NC1(C=O)C=O,2.13178,1.31671,0.9704,1.5858,66.04,-0.2714,-0.0817,0.1897,1188.6421,0.097554,-473.81491,-473.806115,-473.805171,-473.849174,30.093,-1444.580311283,-1451.504245589,-1459.208173582,-1349.433631649 +gdb_125728,Cc1[nH]c(=O)c(=O)on1,3.11846,1.46935,1.00505,6.3533,64.13,-0.2736,-0.0726,0.201,1088.7899,0.088541,-489.91108,-489.903302,-489.902358,-489.943747,28.135,-1356.3236804691,-1362.996611175,-1370.107543163,-1266.552242929 +gdb_48814,O=CC12CC1OC=NC2,3.08576,1.44008,1.16332,3.0617,69.99,-0.2535,-0.0316,0.2219,1043.6429,0.124959,-437.88961,-437.882059,-437.881115,-437.922003,28.3,-1627.7884664321,-1637.270754931,-1646.160674934,-1518.3527793591 +gdb_15397,OCCC1NC1C#C,3.81156,1.06602,0.89854,1.6213,71.2,-0.2457,0.0332,0.2789,1265.2712,0.140822,-363.791882,-363.783099,-363.782155,-363.825755,31.7,-1606.644550677,-1616.242300832,-1625.725844349,-1494.149757229 +gdb_10578,CN1CC1(C#C)C#N,2.63168,1.9938,1.36307,4.8411,69.79,-0.258,-0.0085,0.2494,916.5376,0.105016,-341.523379,-341.51526,-341.514316,-341.555621,29.443,-1426.570802983,-1433.9195608821,-1441.624116384,-1333.056901767 +gdb_131208,C1Oc2c([nH]nc2O1)O,3.423,1.61136,1.1071,3.1406,60.04,-0.2062,0.0321,0.2383,987.7964,0.090937,-489.85752,-489.85028,-489.849336,-489.889188,26.749,-1322.7142984291,-1329.724828977,-1336.835760965,-1232.3159793981 +gdb_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_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_31232,CCc1c([nH]cn1)CO,2.41771,1.26402,0.88779,3.8039,79.34,-0.2094,0.0303,0.2397,1330.4564,0.160243,-419.248631,-419.239348,-419.238404,-419.28359,33.504,-1840.4638167121,-1851.5249178551,-1862.1938258731,-1712.5297918281 +gdb_124324,CC(=O)n1cc(nn1)N,4.51018,1.10234,0.89153,1.6833,71.85,-0.2234,-0.0559,0.1674,1239.2354,0.112764,-450.152932,-450.14453,-450.143586,-450.186311,30.319,-1483.5461101471,-1491.604580725,-1499.901504723,-1380.746330749 +gdb_65933,CC1(CCC11CN1)C#N,2.11729,1.61748,1.33574,3.9219,79.48,-0.2543,0.0205,0.2748,1076.0497,0.15939,-382.052562,-382.043776,-382.042832,-382.085913,33.303,-1854.1046073541,-1865.4782079791,-1876.147115997,-1725.4175716701 +gdb_49086,O=CC12OCC3C1OC23,2.94451,1.79353,1.27702,3.6907,65.47,-0.2414,-0.0355,0.2059,944.1711,0.112159,-457.691004,-457.68422,-457.683276,-457.722313,26.395,-1515.4323524731,-1524.507387631,-1532.804311629,-1412.054009777 +gdb_126507,CCCc1c([nH]nn1)C,3.01544,0.99446,0.79485,4.4437,82.24,-0.2377,0.0056,0.2433,1489.1933,0.171264,-399.349994,-399.34039,-399.339446,-399.385869,34.02,-1891.799072984,-1903.5472964821,-1914.809200505,-1757.7022822111 +gdb_97119,CN=C1OCC1C(C)C,2.71306,1.11283,0.83328,1.9374,85.76,-0.2468,0.0321,0.2788,1455.1819,0.192686,-404.354719,-404.344404,-404.34346,-404.390381,36.946,-2055.296542934,-2068.37634053,-2080.824236563,-1908.055321138 +gdb_57025,CC(C#N)C1COC1=O,2.50759,1.34402,0.91584,6.2515,68.74,-0.2875,-0.0084,0.279,1217.6344,0.123815,-437.922985,-437.914273,-437.913329,-437.957135,30.669,-1648.731579307,-1657.485329857,-1666.37524986,-1540.398425547 +gdb_30131,CC1CN1C1=CNC=N1,3.65625,1.16926,1.14527,3.0048,78.92,-0.1953,0.0328,0.2281,1151.2598,0.149436,-398.138765,-398.130677,-398.129733,-398.17221,30.647,-1759.593594337,-1770.516015991,-1780.591928004,-1637.342918466 +gdb_124750,CC(O)C1=C(N)N=NN1,2.57878,1.45719,0.97332,3.6408,70.66,-0.2148,0.0063,0.2212,1174.9366,0.137087,-451.321751,-451.312872,-451.311928,-451.355538,32.709,-1589.1389321041,-1598.6751863771,-1608.1581023851,-1473.2242146061 +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_78765,CC1C2C3C2(O)CC13C,2.4832,1.55032,1.25255,1.1908,82.14,-0.2384,0.0824,0.3208,1114.3173,0.181274,-387.046138,-387.037337,-387.036393,-387.078724,35.207,-2010.605979463,-2023.7479004501,-2035.602800478,-1868.4281277881 +gdb_100252,CC#CC(CO)(CO)O,2.28663,0.98539,0.85955,1.8161,76.54,-0.2418,0.0327,0.2745,1460.1291,0.155783,-460.125716,-460.114685,-460.113741,-460.162935,38.782,-1787.5328050531,-1797.497020464,-1808.1659284821,-1661.121117003 +gdb_4483,Cc1cc(oc1O)N,3.65653,1.73903,1.19483,1.8198,64.93,-0.1853,0.0384,0.2237,971.3419,0.117992,-399.828048,-399.819631,-399.818687,-399.860879,30.028,-1493.0058083221,-1501.055493774,-1509.353045281,-1392.972088596 +gdb_89600,CN1CC2(CC#N)CC12,4.37065,0.9262,0.87879,3.562,80.53,-0.2191,0.0299,0.249,1364.254,0.159066,-382.037272,-382.028482,-382.027538,-382.071154,32.684,-1844.509994744,-1855.8810853331,-1866.549993351,-1716.156166339 +gdb_84201,CC1N=C(NC1=O)C=O,3.41326,1.1478,0.89699,1.8682,69.35,-0.2586,-0.0924,0.1663,1232.2277,0.111695,-453.999101,-453.990631,-453.989687,-454.032711,29.974,-1547.890883007,-1555.907310482,-1564.20423448,-1445.596248354 +gdb_16066,CCC12CCC1C2O,3.08286,1.66621,1.41194,1.2772,75.0,-0.2386,0.0777,0.3163,998.9052,0.176841,-348.97791,-348.96948,-348.968535,-349.010559,32.049,-1871.6403463591,-1884.125892932,-1895.387796955,-1738.6291461561 +gdb_125244,Cc1cc(n[nH]1)CC#N,3.9908,0.95331,0.81052,5.2611,75.94,-0.2477,0.0079,0.2556,1380.8348,0.125505,-396.977561,-396.968897,-396.967953,-397.012577,30.412,-1658.779253415,-1667.5631243971,-1676.4530444,-1550.8853559551 +gdb_101111,CC(CO)C12CC1CC2,3.25381,0.99274,0.92352,1.1533,85.56,-0.2454,0.079,0.3244,1393.5223,0.205135,-388.261081,-388.251303,-388.250359,-388.295853,36.958,-2145.142026536,-2159.447976718,-2172.488868756,-1990.964947763 +gdb_129257,N=C1ON=C(C=C1)C#C,5.67315,1.065,0.89667,3.2179,80.61,-0.2427,-0.0871,0.1556,1198.7634,0.088526,-415.552846,-415.545347,-415.544402,-415.58503,28.231,-1404.880326889,-1411.729587624,-1418.839892103,-1315.317849846 +gdb_93438,CC1CNC(=O)CC1=O,2.84923,1.33053,0.95781,4.2653,72.8,-0.2445,-0.0265,0.2181,1205.8579,0.147954,-439.155655,-439.146978,-439.146034,-439.189578,32.215,-1794.3914784231,-1804.944297276,-1815.020209289,-1672.544918348 +gdb_46068,O=C1COC(O1)C1CN1,3.09723,1.3411,1.12326,2.1049,64.5,-0.2613,-0.0076,0.2537,1089.3323,0.12502,-475.025139,-475.017253,-475.016308,-475.059504,28.141,-1576.1582809301,-1585.429726405,-1594.319018899,-1467.704017933 +gdb_120825,CCOC1CC1OC=O,2.34006,1.01448,0.77323,3.7073,74.27,-0.256,0.0018,0.2578,1501.2284,0.156275,-460.153719,-460.143877,-460.142933,-460.189836,34.208,-1805.1049395801,-1815.815263192,-1826.4841712101,-1678.0017366121 +gdb_86456,CC1CN(C)CC(=O)C1,1.78989,1.64796,0.9088,3.111,83.68,-0.2177,-0.0121,0.2056,1333.0462,0.194188,-404.37512,-404.365835,-404.364891,-404.408961,35.312,-2068.098354043,-2081.8244859091,-2094.272381942,-1919.714438358 +gdb_91299,CC1CC2OC(C#C)C12,2.38103,1.64209,1.16577,1.8193,80.67,-0.2424,0.0201,0.2624,1103.2954,0.158295,-385.81722,-385.808723,-385.807779,-385.850559,32.724,-1867.3004941151,-1878.85607235,-1889.524980368,-1738.966118489 +gdb_121063,COCC1CNC(=O)O1,4.87155,0.84959,0.7742,4.4414,68.69,-0.2614,0.0519,0.3132,1458.291,0.148206,-476.258996,-476.249989,-476.249045,-476.294021,31.546,-1722.5630332291,-1732.9081466031,-1742.9840586161,-1601.1519644 +gdb_98817,COC(=O)C1NCC1=O,3.0847,1.15992,0.93176,2.4768,67.51,-0.2501,-0.0365,0.2136,1254.3251,0.122365,-475.035756,-475.026627,-475.025682,-475.071162,31.216,-1582.820543983,-1591.311995771,-1600.201288265,-1475.019517855 +gdb_128768,COCc1c(cn[nH]1)N,3.2072,1.05048,0.80752,3.5067,76.45,-0.1924,0.0285,0.221,1404.6732,0.148651,-435.264566,-435.255175,-435.254231,-435.299791,33.017,-1701.859001283,-1711.9631512011,-1722.039063214,-1580.4692677601 +gdb_24186,C1C2C=CC3=C2N1C=N3,3.27273,2.35008,1.55116,3.0736,75.0,-0.2123,-0.036,0.1763,812.8312,0.116311,-379.616733,-379.610938,-379.609994,-379.646575,24.1,-1581.3032272211,-1590.9994962891,-1599.296420287,-1477.1561860001 +gdb_6320,CC(OC(C)=O)C=O,4.41436,1.1153,1.02307,2.4012,62.76,-0.2637,-0.0345,0.2291,1165.536,0.1263,-420.927853,-420.918429,-420.917485,-420.963676,31.181,-1567.5626626481,-1575.8689992811,-1584.759546793,-1462.773052211 +gdb_58956,CC(O)C12OCC1C2C,2.55707,1.3759,1.11861,1.7459,78.35,-0.2397,0.066,0.3057,1195.566,0.180889,-424.188934,-424.179393,-424.178449,-424.223086,35.951,-1963.5359018641,-1976.212838682,-1988.06773871,-1822.084705611 +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_16335,CCC12CC1CC2C,2.83015,1.77524,1.36458,0.3219,81.82,-0.2414,0.0809,0.3224,1038.1659,0.200166,-313.053658,-313.044963,-313.044019,-313.086526,33.394,-2055.50613094,-2069.6031206251,-2082.051644167,-1909.517417108 +gdb_52796,CC#CC1(C)CC1C#C,1.87423,1.27672,0.85684,0.7701,92.0,-0.2273,0.039,0.2663,1425.8221,0.155504,-348.691798,-348.681291,-348.680347,-348.728834,37.55,-1925.27291308,-1935.5678257341,-1946.236733752,-1799.5144618991 +gdb_4903,Cc1cc(co1)CO,6.63853,1.17443,1.02067,1.8113,67.96,-0.2135,0.0207,0.2341,1127.7569,0.130408,-383.769645,-383.761659,-383.760715,-383.802326,28.751,-1604.9615715391,-1614.1708936231,-1623.061441135,-1498.4563514961 +gdb_20131,C1CC1C1CC2CC12,4.90945,1.35421,1.21872,0.2056,78.75,-0.2494,0.0901,0.3394,1061.2447,0.178504,-311.824081,-311.816719,-311.815775,-311.855884,29.123,-1911.787117161,-1924.943470855,-1936.206002387,-1778.501068016 +gdb_2726,CCOCCCO,13.10376,0.79168,0.76441,2.2451,65.7,-0.2495,0.0784,0.3279,1488.8173,0.169512,-348.043668,-348.034323,-348.033379,-348.078309,31.35,-1680.0762813661,-1691.097849442,-1701.768012478,-1557.186173824 +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_59725,CC(C)C1CC=CCO1,3.03581,1.13299,0.98555,1.0257,87.17,-0.2416,0.0255,0.2671,1333.6806,0.205831,-388.307215,-388.297754,-388.29681,-388.341321,36.153,-2174.091526742,-2188.5963972771,-2201.637289315,-2019.4965269751 +gdb_16028,C1C2(COCO1)CO2,4.01013,1.87952,1.50494,3.1513,60.38,-0.2534,0.078,0.3314,845.3224,0.13173,-420.846615,-420.839945,-420.839001,-420.87739,25.625,-1516.5850865061,-1526.619582925,-1535.510130437,-1408.627810637 +gdb_26860,Cc1c(cnc(=O)o1)N,3.0021,1.46787,0.99334,6.9716,73.65,-0.219,-0.0683,0.1507,1124.6544,0.112039,-453.998607,-453.990043,-453.989099,-454.032711,30.608,-1547.580893561,-1555.5383351901,-1563.835259188,-1445.596248354 +gdb_60303,CC(C)OCC#CC=O,5.88312,0.49412,0.46987,4.1245,85.89,-0.2665,-0.0608,0.2057,2290.7287,0.154787,-422.997156,-422.986262,-422.985317,-423.035109,36.611,-1843.5361007761,-1853.586912429,-1864.255192938,-1717.841028004 +gdb_124222,CC(=N)OC1=CN=NO1,5.1393,0.81719,0.76213,2.3622,72.94,-0.2533,-0.0741,0.1793,1430.1415,0.09767,-470.013095,-470.003846,-470.002902,-470.048581,31.358,-1408.0680726091,-1414.7064903201,-1422.410418313,-1313.328018807 +gdb_113736,CCN1CC1C(N)C#N,2.57902,1.09159,0.90418,1.6892,80.33,-0.235,0.0183,0.2533,1373.5316,0.170489,-399.299581,-399.289586,-399.288642,-399.335093,35.984,-1860.164461767,-1871.667329246,-1882.929233269,-1725.839885227 +gdb_81932,OC1C2CN2C(=N)C1O,2.21951,2.00536,1.29319,3.6551,68.67,-0.2433,0.0016,0.245,983.4201,0.137192,-455.116181,-455.108174,-455.107229,-455.148711,30.748,-1621.017016813,-1631.1010864431,-1640.5833749421,-1504.673710668 +gdb_68968,CC12CC=CC1(N2)C#C,2.57838,1.62897,1.20742,1.909,83.97,-0.2276,-0.0017,0.2259,1072.5801,0.146833,-364.769785,-364.761413,-364.760469,-364.802216,32.994,-1825.6062861191,-1836.3517502351,-1846.427662248,-1703.3355299601 +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_103246,OCC1(O)C2C3CN3C12,2.59161,1.62401,1.22234,2.6169,71.39,-0.2221,0.0565,0.2787,1042.6951,0.146831,-438.963254,-438.955068,-438.954124,-438.995925,32.222,-1673.6581193141,-1684.519045086,-1694.594957099,-1551.025917971 +gdb_81724,CN1C2CC2(C#N)C1=O,3.2485,1.31052,1.05851,6.1191,73.19,-0.2606,-0.0158,0.2448,1117.4283,0.112471,-416.811289,-416.803064,-416.802119,-416.844318,29.593,-1566.713015462,-1574.8838101511,-1583.18010664,-1464.309821752 +gdb_25923,Cc1nccn1C(=O)C,2.69292,1.62179,1.02501,3.1339,76.43,-0.233,-0.0395,0.1935,1128.9407,0.136138,-418.083545,-418.075087,-418.074142,-418.116783,31.186,-1737.2134858521,-1747.0151764321,-1756.497464931,-1621.570479751 +gdb_2568,O=CC1(CO1)C#C,3.14427,3.08322,1.73577,2.3741,54.02,-0.2663,-0.0466,0.2198,687.5349,0.075249,-343.19506,-343.188261,-343.187316,-343.225835,23.934,-1148.9376035501,-1154.448387588,-1160.373955075,-1077.105393302 +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_114444,OCC1OC2C3CC1C23,3.78403,1.29612,1.16652,2.6614,73.59,-0.2343,0.0842,0.3185,1094.2138,0.161302,-422.988001,-422.980654,-422.97971,-423.019799,29.644,-1837.7912558811,-1850.0678419571,-1860.736749975,-1708.233865214 +gdb_125208,Cc1c2c(c[nH]1)nno2,3.43266,1.6387,1.11694,5.7317,72.69,-0.2112,-0.0444,0.1669,1008.0015,0.102079,-432.853398,-432.846149,-432.845205,-432.885205,27.279,-1444.532620599,-1452.426683819,-1460.1306118121,-1347.739984858 +gdb_33567,C#CC1(CCCC1)C#N,2.28162,1.47456,1.1793,3.8853,81.21,-0.2778,0.0138,0.2916,1127.1801,0.147859,-364.807186,-364.798294,-364.79735,-364.841368,32.866,-1849.0757502281,-1859.4949096641,-1869.570821677,-1727.9037623281 +gdb_16428,CC1C2C3CC2C13C,3.23918,2.16065,1.64713,0.2379,79.35,-0.2767,0.0958,0.3725,883.7675,0.177077,-311.805563,-311.798085,-311.797141,-311.836644,29.934,-1900.166905499,-1913.2504681491,-1924.512999681,-1766.427794856 +gdb_79833,CC1C2C3CCC1C23C,2.47345,1.62208,1.38371,0.3264,88.61,-0.2375,0.0853,0.3227,1101.156,0.207635,-351.150802,-351.142389,-351.141444,-351.183089,34.036,-2212.616814288,-2227.7799417641,-2240.820206293,-2057.1363993221 +gdb_24408,c1coc2c1C=CCO2,3.75173,1.65894,1.17113,1.4719,74.1,-0.1854,-0.0088,0.1766,984.8031,0.115233,-420.655321,-420.648771,-420.647827,-420.686208,26.036,-1629.7168015891,-1638.9393013621,-1647.23622536,-1526.3296737671 +gdb_6098,CC(O)CCC(N)=O,4.70682,0.87119,0.82607,2.2424,68.71,-0.244,0.0362,0.2802,1426.1213,0.163489,-402.241446,-402.231525,-402.230581,-402.277093,35.127,-1751.7315340761,-1762.391656968,-1773.061192495,-1626.72295615 +gdb_15219,OC1C(C=O)C1C#C,2.83636,1.65079,1.3351,3.5658,65.31,-0.2466,-0.0266,0.2199,939.3305,0.103945,-382.492457,-382.48411,-382.483166,-382.525493,29.598,-1431.366226761,-1438.571912608,-1446.27646811,-1338.454734185 +gdb_34583,C1CC=CC=C(C1)C#N,3.41523,1.1492,0.89108,5.0589,91.83,-0.2343,-0.0661,0.1682,1276.6026,0.150196,-364.852486,-364.844432,-364.843488,-364.885635,30.438,-1877.501907928,-1888.446919906,-1898.522831919,-1755.681703231 +gdb_122689,OCCOC1CCCO1,3.96884,0.8238,0.7534,2.3019,75.36,-0.2599,0.0818,0.3416,1564.8726,0.183201,-461.365222,-461.35586,-461.354915,-461.401097,33.713,-1937.4823556931,-1950.270989113,-1962.125261632,-1796.856333775 +gdb_8123,CC12CC1CC(=O)O2,3.92426,1.85692,1.50511,4.2237,64.43,-0.2665,0.0118,0.2783,862.8277,0.130696,-383.781375,-383.774362,-383.773418,-383.812412,27.1,-1612.3222521091,-1622.1421404501,-1631.032687962,-1504.7854072701 +gdb_1389,CC#CC(N)C#N,4.78166,1.41995,1.14805,5.0112,62.73,-0.2613,0.0048,0.2661,999.9589,0.100789,-303.472917,-303.464624,-303.463679,-303.507239,27.312,-1298.753494773,-1305.1038858531,-1312.21544535,-1215.6719306821 +gdb_107712,COC12CC3(O)C1CC23,3.4236,1.34949,1.15799,1.1869,75.93,-0.2456,0.075,0.3206,1108.7835,0.158146,-422.938998,-422.930669,-422.929725,-422.971671,32.372,-1807.0414323541,-1818.701804592,-1829.37071261,-1678.0331120621 +gdb_121676,CCCOC(=O)CC#C,7.47297,0.58458,0.54952,2.3734,79.22,-0.2651,0.013,0.2781,2005.8022,0.155537,-423.032274,-423.021613,-423.020669,-423.07,36.501,-1865.572961838,-1875.769983088,-1886.438891106,-1739.735444523 +gdb_76170,CC1C(C)(C)C1(C)C#N,1.98294,1.41371,1.17913,4.4111,87.74,-0.2683,0.0405,0.3088,1230.4503,0.191514,-367.234589,-367.223766,-367.222822,-367.26959,39.733,-2116.5897395271,-2129.3513900601,-2141.799286093,-1969.1897579541 +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_77686,CC1(C)CC2(CC2)C1O,2.52949,1.30788,1.16029,1.4233,85.88,-0.2458,0.0721,0.3179,1225.8331,0.204192,-388.274671,-388.26492,-388.263976,-388.308468,38.28,-2153.6698738461,-2167.9927667711,-2181.033658809,-1998.8809737981 +gdb_19094,C1C2C3CC4C1C2C34,3.53528,2.70195,2.70077,0.127,73.21,-0.2478,0.083,0.3308,674.5466,0.15762,-310.600894,-310.595743,-310.594798,-310.629628,23.343,-1772.077885892,-1784.8445564971,-1794.92046851,-1650.2369733981 +gdb_80615,CC1C2CC(O2)C1(C)C,2.06522,1.82985,1.44907,1.5854,83.93,-0.2402,0.0828,0.323,1077.6086,0.205949,-388.279996,-388.27118,-388.270236,-388.312482,35.757,-2157.011359271,-2171.9209731111,-2184.961865149,-2001.399794924 +gdb_12231,CN=C1OC(C)C1C,3.41544,1.51512,1.18275,2.301,74.8,-0.2433,0.0348,0.2782,1088.2257,0.164053,-365.071234,-365.062097,-365.061152,-365.105183,32.326,-1781.597824931,-1792.750542388,-1803.419450406,-1655.779760395 +gdb_94394,OC1CCC11CN=CO1,2.90573,1.43379,1.25531,3.151,71.6,-0.2414,0.0292,0.2705,1056.7814,0.148483,-439.08765,-439.079611,-439.078667,-439.120497,30.484,-1751.7177288781,-1762.670898473,-1772.746810486,-1629.1959691191 +gdb_35174,N#CC1CC11C2CC1O2,3.59653,1.24616,1.0945,3.2621,74.38,-0.2527,0.0229,0.2757,1100.2597,0.12424,-400.665579,-400.658201,-400.657257,-400.697651,28.481,-1623.882850416,-1633.4743254811,-1642.364245484,-1514.501756626 +gdb_121374,OCCC1COCC1O,3.26999,0.88358,0.76225,1.2793,74.86,-0.2425,0.0667,0.3092,1516.9715,0.18208,-461.352482,-461.342572,-461.341628,-461.38802,35.455,-1929.4878910331,-1941.932649521,-1953.787549549,-1788.6503985821 +gdb_52748,CC#CC(CC#C)C=O,2.92244,0.81928,0.66129,3.0574,85.48,-0.2444,-0.0293,0.2151,1670.4647,0.131073,-384.63988,-384.629106,-384.628161,-384.678547,36.007,-1756.3606679691,-1764.7103027231,-1774.192591222,-1644.7406220671 +gdb_64983,CC1(CN1)C(=O)CC=O,2.90281,1.03035,0.86343,4.1515,74.23,-0.2432,-0.0352,0.208,1362.5048,0.144719,-439.08586,-439.076239,-439.075295,-439.121637,34.005,-1750.5944877681,-1760.554938125,-1770.630850138,-1629.911329379 +gdb_96968,CN=C1OC2CC12C=O,3.34472,1.18231,0.95333,1.9842,74.42,-0.2572,-0.0414,0.2159,1222.5477,0.122285,-437.859399,-437.850787,-437.849843,-437.893156,30.581,-1608.830792033,-1617.647293483,-1626.537213486,-1500.251027236 +gdb_59029,CC(O)C1=CCC2OC12,3.12529,1.16441,1.06593,2.6295,76.93,-0.244,-0.0026,0.2414,1217.789,0.158179,-423.011948,-423.003071,-423.002127,-423.046015,33.119,-1852.8182139041,-1864.13471121,-1874.803619228,-1724.6846411581 +gdb_70560,OC12CC1CNC(=O)C2,2.69826,1.50641,1.14094,3.8731,71.54,-0.2306,0.0343,0.2648,1085.3725,0.148906,-439.110129,-439.102072,-439.101128,-439.142617,31.682,-1765.823503689,-1776.765378122,-1786.841290135,-1643.0764681991 +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_25371,C#Cc1ncc(o1)C=O,4.25007,1.07162,0.85583,1.9403,78.67,-0.26,-0.0864,0.1736,1230.6759,0.076844,-435.490254,-435.482806,-435.481861,-435.522643,26.667,-1377.874222056,-1383.866933006,-1390.38424148,-1295.1779484911 +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_24816,N=C1N=CNC=C1C#C,3.09873,1.51471,1.01739,5.9761,82.72,-0.2097,-0.0414,0.1683,1084.3976,0.102774,-395.732216,-395.724626,-395.723682,-395.764378,28.91,-1505.165677724,-1512.846387884,-1520.550315877,-1408.85183135 +gdb_38133,C1C2C=CC3CCC3C12,2.66359,1.81134,1.33591,0.3371,86.62,-0.221,0.0247,0.2457,1028.8026,0.186263,-349.946231,-349.939018,-349.938074,-349.977634,30.203,-2084.5892905631,-2098.7283233511,-2110.583223379,-1941.9251194131 +gdb_46234,O=C1CNC11CC1C#N,2.71249,1.38487,1.11744,5.1621,72.24,-0.2546,-0.0474,0.2072,1090.9173,0.112124,-416.793681,-416.78558,-416.784636,-416.826841,29.591,-1555.66383699,-1563.912442795,-1572.209366793,-1453.342846959 +gdb_97707,C1CC1(C=O)C#CCO,2.71042,0.8373,0.70565,2.9078,80.42,-0.2514,-0.0232,0.2281,1608.046,0.1334,-421.786839,-421.777116,-421.776172,-421.823273,33.908,-1711.9029103371,-1720.911429541,-1730.394345549,-1598.6256131661 +gdb_61409,CC(=O)CC(O)C(C)=O,2.66001,1.03477,0.84808,3.1188,72.45,-0.2529,-0.0306,0.2223,1399.6681,0.154559,-460.206958,-460.196354,-460.19541,-460.243905,36.893,-1838.5128912311,-1848.7450529851,-1859.413961003,-1711.930520733 +gdb_104410,CCC1(O)COCC1C,2.40556,1.31693,1.14941,1.6952,80.57,-0.2409,0.0644,0.3053,1231.7347,0.204952,-425.435602,-425.4256,-425.424656,-425.470103,37.817,-2117.9796719621,-2132.144432619,-2145.1853246571,-1963.376514578 +gdb_3437,CC1C=CC2CC12,4.38224,2.85672,2.08512,0.2365,68.38,-0.2244,0.0228,0.2472,682.9414,0.150041,-272.582834,-272.576579,-272.575635,-272.612484,24.991,-1664.5931243,-1675.777844716,-1685.262015742,-1552.454128455 +gdb_58215,CC(O)C(O)C(O)C#N,1.77604,1.6356,1.16115,1.8462,67.59,-0.2715,0.0046,0.2761,1137.3145,0.146072,-476.225655,-476.215957,-476.215013,-476.260043,35.884,-1701.6412556601,-1711.552760315,-1721.628672328,-1579.830463598 +gdb_131157,C#CCc1c(cn[nH]1)O,3.45579,1.27686,0.95409,3.794,72.64,-0.2081,0.0165,0.2246,1156.6646,0.112759,-416.785547,-416.777218,-416.776274,-416.81898,30.986,-1550.5596787841,-1558.6652125371,-1566.962136535,-1448.4099987101 +gdb_46371,O=C1OCC1C1COC1,3.48379,1.10391,0.88754,3.4075,67.73,-0.2571,0.0022,0.2593,1258.6045,0.136436,-458.958149,-458.950008,-458.949063,-458.992567,28.569,-1682.7256243641,-1692.7262352971,-1702.208523796,-1567.9272453771 +gdb_53871,CC(=O)C(=N)OCC=O,4.40349,0.75113,0.64683,2.0091,68.38,-0.2603,-0.0652,0.1951,1641.9076,0.119785,-475.040641,-475.030609,-475.029665,-475.077673,33.252,-1585.885925448,-1593.810736609,-1602.700656612,-1479.1052289541 +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_69709,CC12NC1C1C2CC1=O,3.84508,1.32028,1.20657,4.3447,76.0,-0.2183,-0.0123,0.206,1072.4334,0.147199,-401.903113,-401.895342,-401.894398,-401.935198,30.696,-1772.5949533081,-1783.7169228241,-1793.792834837,-1649.8510553631 +gdb_79784,CC1C2C3CC4C3C1N24,3.68841,1.67828,1.54858,1.6656,81.04,-0.2215,0.0801,0.3017,945.3813,0.174277,-365.951912,-365.94536,-365.944416,-365.982451,28.013,-1939.5499978481,-1953.2146338321,-1964.476537855,-1802.7210328891 +gdb_113468,COC1CC11CC2NC12,2.83627,1.30482,1.11934,2.0118,80.03,-0.2203,0.0815,0.3017,1174.8012,0.170634,-403.065597,-403.057076,-403.056132,-403.098788,32.695,-1874.2125057501,-1886.640949004,-1897.902853027,-1738.7916709871 +gdb_43417,O=C1C=CNCC2NC12,2.49968,1.75694,1.20021,5.4737,77.31,-0.2094,-0.024,0.1854,1030.1411,0.139174,-418.004681,-417.997109,-417.996165,-418.036681,29.334,-1687.725616076,-1698.08327963,-1707.566195638,-1571.305753833 +gdb_69263,CC12CCNC(=O)C1O2,2.7238,1.54015,1.1597,4.1159,72.39,-0.243,0.0089,0.2519,1087.2824,0.14886,-439.121657,-439.113578,-439.112634,-439.154027,31.24,-1773.0574274411,-1783.9854966761,-1794.0614086891,-1650.236345889 +gdb_17970,C1CC=CCCOC1,2.53135,2.35352,1.41573,1.0795,76.66,-0.2358,0.0228,0.2586,937.9787,0.179429,-349.004813,-348.997377,-348.996433,-349.036092,29.531,-1888.522220986,-1901.631511505,-1912.894043037,-1754.651333453 +gdb_62798,CC1(O)C2CC(O2)C1=O,2.30204,1.84054,1.58046,1.4171,67.48,-0.2326,-0.0275,0.2051,937.7523,0.135072,-458.950819,-458.942814,-458.94187,-458.982933,31.061,-1678.1259833941,-1688.211935551,-1697.694851559,-1561.8818236711 +gdb_16890,CC1=NC2CC2CO1,4.05781,1.93776,1.50878,1.6982,69.59,-0.2273,0.0249,0.2522,869.886,0.143597,-363.871352,-363.864202,-363.863258,-363.902591,27.293,-1656.512690907,-1667.135163259,-1676.618706776,-1542.365038753 +gdb_120495,COCC1OC(C)C1C,3.18528,0.92147,0.82428,1.2957,82.44,-0.2418,0.0733,0.3152,1525.4581,0.20377,-425.404472,-425.393929,-425.392984,-425.440888,37.745,-2098.4453167921,-2112.27059508,-2125.310859609,-1945.043839143 +gdb_104236,CNC1(C)COC1=NC,2.19868,1.3482,1.07966,2.2921,81.92,-0.2237,0.0329,0.2566,1265.0462,0.181044,-420.389915,-420.379548,-420.378603,-420.425428,36.86,-1928.778178354,-1940.936165229,-1952.790437748,-1787.820831684 +gdb_122044,OCCNC(C=O)C#C,2.53852,0.9131,0.77452,2.1264,76.15,-0.224,-0.0302,0.1938,1507.7385,0.144005,-439.030688,-439.020236,-439.019292,-439.067226,36.27,-1715.97356122,-1725.4125515981,-1735.488463611,-1595.7679371801 +gdb_26214,CC(O)C1=CN(C)C=N1,4.17297,0.95637,0.88642,5.1141,78.97,-0.2236,0.0239,0.2475,1383.1566,0.15967,-419.248165,-419.238819,-419.237875,-419.283219,33.714,-1840.171397518,-1851.192965594,-1861.861873612,-1712.296985989 +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_25284,c1cc([nH]c1)C#CC=O,7.74187,0.66806,0.61499,5.5196,96.39,-0.2223,-0.0658,0.1565,1686.3056,0.101903,-399.57108,-399.563111,-399.562167,-399.604594,28.297,-1564.9264973391,-1572.3700090971,-1580.07393709,-1469.8212332991 +gdb_69530,CC12CC(C1)C1(O)CC21,2.94415,1.52479,1.37126,1.1437,81.8,-0.2415,0.0845,0.326,1050.93,0.183444,-387.053654,-387.045765,-387.044821,-387.085192,33.241,-2015.3223371071,-2029.0365463021,-2040.89144633,-1872.4868560001 +gdb_72883,CC12CCC1C1(CC1)C2,2.83057,1.39867,1.15579,0.194,89.8,-0.2515,0.0873,0.3388,1191.1862,0.205909,-351.12388,-351.115171,-351.114227,-351.15727,34.876,-2195.72301699,-2210.7004018021,-2223.74129384,-2040.934744451 +gdb_128152,CNc1c([nH]nn1)C#C,2.40025,1.49719,0.93003,3.4247,80.96,-0.2012,-0.0261,0.175,1199.4831,0.112953,-412.951768,-412.943142,-412.942198,-412.985308,31.199,-1493.989742434,-1501.908278505,-1510.205202503,-1391.547015657 +gdb_94464,CC1OCC11CCCO1,2.7963,1.35613,1.16366,2.6498,78.08,-0.2398,0.0734,0.3132,1161.5344,0.182905,-424.220993,-424.212331,-424.211387,-424.254863,32.765,-1983.6532128951,-1996.8817301241,-2008.736630152,-1842.0250591041 +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_4658,c1c(c[nH]c1O)C#N,6.99243,1.27774,1.08033,5.872,63.73,-0.2144,-0.005,0.2094,985.2757,0.085579,-377.574025,-377.567142,-377.566197,-377.604991,25.526,-1322.0183909481,-1328.365016974,-1334.882952957,-1240.818726348 +gdb_111400,OCC1C(C=O)C2CN12,2.20555,1.561,1.1054,3.311,71.54,-0.2438,-0.033,0.2108,1120.9501,0.146763,-439.031542,-439.022848,-439.021903,-439.065654,31.739,-1716.5094539061,-1727.0516051061,-1737.12688961,-1594.7814930321 +gdb_30187,OC1CC2=C(C1)C=CO2,3.7234,1.33347,1.1234,1.2395,74.32,-0.2143,0.0164,0.2307,1081.9546,0.138425,-421.856031,-421.848862,-421.847918,-421.887689,28.512,-1755.321513065,-1765.9326902551,-1775.415606263,-1639.0472329101 +gdb_118342,CCCC(C=O)C(C)O,2.38373,0.88656,0.74984,1.3288,82.75,-0.2475,-0.0292,0.2183,1655.0686,0.201878,-425.4428,-425.431271,-425.430327,-425.480937,40.426,-2122.496481744,-2135.703036158,-2148.743928196,-1970.174947084 +gdb_11960,COC12CC1(O)CC2,3.44788,1.68601,1.40148,1.8362,68.73,-0.2227,0.0781,0.3007,954.2446,0.151976,-384.891617,-384.883145,-384.882201,-384.924464,31.175,-1681.1574793731,-1691.8389375711,-1701.915477093,-1561.385464052 +gdb_79250,CN1C2C3CC1(C)C23C,2.38286,1.66122,1.4155,0.6656,86.6,-0.2013,0.0884,0.2897,1085.3751,0.193119,-367.157622,-367.14854,-367.147596,-367.190567,35.526,-2068.292254324,-2082.1463980261,-2094.594294059,-1919.602114247 +gdb_70436,OC12CC1OC21CCC1,2.7811,1.55277,1.32119,1.2242,74.84,-0.2237,0.0582,0.282,1040.8872,0.158498,-422.968302,-422.960276,-422.959332,-423.00057,32.009,-1825.4299560901,-1837.280463555,-1847.949371573,-1696.167494653 +gdb_8079,CC12CC(CC=C1)O2,3.66215,2.2275,1.77544,1.5644,71.77,-0.2311,0.0106,0.2417,809.5861,0.154958,-347.799646,-347.792881,-347.791937,-347.829934,27.791,-1760.120701897,-1771.8739454671,-1781.950484989,-1638.998914717 +gdb_87760,OC1CC11CC(C1)C=O,4.4236,0.83168,0.7815,4.1311,78.11,-0.2421,-0.0207,0.2214,1466.5015,0.157363,-423.001889,-422.992865,-422.991921,-423.036337,33.484,-1846.5061008731,-1857.7303543561,-1868.399262374,-1718.6116090561 +gdb_6852,CC1(CCOC=N1)C,3.36183,1.81132,1.60748,1.9763,72.0,-0.2439,0.0302,0.2741,903.1208,0.166318,-365.088225,-365.080374,-365.07943,-365.119887,30.447,-1792.2598303501,-1804.2195243811,-1814.889059908,-1665.0066527311 +gdb_90403,CC1(O)C2CC(O)C12O,2.27046,1.53665,1.33469,1.5688,71.49,-0.2211,0.0629,0.284,1065.8312,0.156859,-460.123899,-460.114577,-460.113633,-460.156994,36.209,-1786.3926212001,-1797.4292494921,-1808.09815751,-1657.393086034 +gdb_68609,OC12CC(CC1)C21CO1,2.33648,1.85398,1.48614,2.8689,74.63,-0.2473,0.0706,0.3179,977.8035,0.159821,-422.987867,-422.980115,-422.979171,-423.019567,31.304,-1837.7071696751,-1849.7296146061,-1860.398522624,-1708.088283126 +gdb_60894,OC(C=O)C12CC(C1)O2,3.36858,1.21768,1.08648,1.6725,69.05,-0.2484,-0.0423,0.2061,1131.552,0.134111,-458.895474,-458.887311,-458.886367,-458.9289,30.563,-1643.3964977891,-1653.3833035241,-1662.866219532,-1527.975629874 +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_108924,CCC1=CC2(C)NC2C1,3.63509,1.01261,0.91485,1.4376,89.12,-0.2201,0.023,0.2431,1405.7841,0.194405,-367.211348,-367.202181,-367.201237,-367.245197,35.374,-2102.005802858,-2115.8066082951,-2128.254504328,-1953.8829309171 +gdb_51091,O=CCC12CC(CC1)O2,3.7386,1.09383,1.02222,3.2556,75.12,-0.2467,-0.0232,0.2235,1216.4035,0.159243,-423.019581,-423.011475,-423.010531,-423.053228,30.726,-1857.6079901011,-1869.4082968461,-1880.077204864,-1729.2108635751 +gdb_63824,CC1(O)CC2C3OC3C12,3.12468,1.52763,1.35769,0.658,73.84,-0.2484,0.0707,0.3191,1007.612,0.15811,-422.961959,-422.954037,-422.953093,-422.993755,32.202,-1821.449666503,-1833.3654349041,-1844.0343429221,-1691.8910208181 +gdb_56504,CC(C#N)C(C)(C)C#C,2.51264,1.23293,1.04084,3.4554,84.85,-0.2765,0.0216,0.2981,1240.027,0.167516,-366.005604,-365.995039,-365.994094,-366.040464,39.125,-1973.242211076,-1984.3886534431,-1995.649929957,-1839.124712506 +gdb_17497,CC12CC1N1CC21C,2.9694,2.43345,1.63848,1.6473,74.63,-0.2117,0.0787,0.2904,859.5748,0.164702,-327.84913,-327.841388,-327.840444,-327.880454,30.703,-1778.901418758,-1790.930138779,-1801.599674306,-1651.692166769 +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_56420,OC(C#N)C#CCC#C,4.10769,0.63235,0.5785,3.6075,76.51,-0.2775,-0.0153,0.2622,1820.7469,0.09769,-399.47718,-399.467367,-399.466423,-399.514652,33.499,-1506.003402239,-1512.2897874011,-1519.993715394,-1413.381818821 +gdb_69244,CC12CN1C(=O)NC=C2,2.78902,1.67189,1.21925,3.9725,75.13,-0.2179,-0.0068,0.2112,1030.5569,0.137196,-418.034582,-418.026719,-418.025775,-418.066888,30.464,-1706.488762685,-1716.6638211201,-1726.146737128,-1590.260918196 +gdb_12476,N=C1CCCOCO1,3.52814,1.91616,1.36222,2.9076,65.68,-0.2562,0.0208,0.277,903.1182,0.144593,-401.006614,-400.99941,-400.998465,-401.038268,27.063,-1604.714960502,-1615.3029198591,-1624.785835867,-1490.571700911 +gdb_30553,NC=[NH+]C1=COC=C1[O-],3.38607,1.0806,0.82584,4.6826,75.32,-0.1962,-0.0056,0.1905,1309.7686,0.113348,-453.966627,-453.958398,-453.957454,-453.999701,30.854,-1527.513155741,-1535.680812885,-1543.977736883,-1424.882176264 +gdb_31547,Cc1c(oc(n1)NC)N,3.26633,1.16244,0.87536,2.7066,77.66,-0.1877,0.0399,0.2276,1332.6916,0.147886,-435.30403,-435.294464,-435.293519,-435.338421,34.341,-1726.623016459,-1736.617352302,-1746.692636806,-1604.70994043 +gdb_46346,O=C1NCC1C#CC#N,4.21472,0.75855,0.67987,6.5434,79.74,-0.2686,-0.0499,0.2186,1542.8068,0.089585,-415.611676,-415.60346,-415.602516,-415.645606,28.597,-1441.796681359,-1448.1960181411,-1455.306950129,-1353.32983503 +gdb_18775,CC12C3C4CC1C4N23,4.05192,2.3795,2.08639,1.8016,70.07,-0.2238,0.0815,0.3053,732.3587,0.143916,-326.648373,-326.642306,-326.641362,-326.678122,25.018,-1653.267214359,-1664.5699064671,-1674.053449984,-1538.440597467 +gdb_88653,OC1CC1C1CC(=O)N1,3.41989,1.08132,0.97907,4.4853,72.72,-0.2419,0.0427,0.2846,1237.3238,0.147557,-439.086131,-439.077617,-439.076673,-439.119791,32.225,-1750.7645427071,-1761.4196455271,-1771.49555754,-1628.7529477651 +gdb_34447,N#CC12OCC3C1CC23,3.02432,1.80427,1.31633,5.0259,72.96,-0.2621,0.0159,0.278,945.981,0.126381,-400.713741,-400.707125,-400.706181,-400.744645,26.603,-1654.1049388741,-1664.174575797,-1673.0644958,-1543.990914572 +gdb_70770,CC12NC3(C#C)C1NC23,3.86372,1.34142,1.13343,1.1451,80.95,-0.2277,0.0184,0.2461,1089.4613,0.135206,-380.726176,-380.718264,-380.717319,-380.758231,31.226,-1649.637074794,-1659.782012797,-1669.264301296,-1533.5077492181 +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_47942,C1CCNC(=O)OCC1,2.19139,1.74384,1.15702,3.591,74.72,-0.2497,0.0429,0.2926,1110.6059,0.17394,-440.335718,-440.327458,-440.326514,-440.368553,31.965,-1907.040011576,-1919.63160717,-1930.893511193,-1771.1397599371 +gdb_65379,CC1(NC1C1CC1)C=O,2.91115,1.02646,0.92497,2.3867,82.3,-0.2499,-0.0319,0.218,1361.505,0.169502,-403.126561,-403.117101,-403.116157,-403.161396,34.575,-1912.467964426,-1924.3071767291,-1935.569080752,-1778.0787544591 +gdb_59979,CC(C)CC(C)C(C)O,2.79264,0.77874,0.72105,1.4514,92.39,-0.2591,0.0674,0.3265,1784.983,0.249079,-390.70719,-390.695083,-390.694138,-390.744568,44.678,-2424.3941991891,-2440.7928918861,-2456.205140435,-2245.1104853261 +gdb_1124,CC(C)OC(=O)C,4.72316,1.68356,1.45841,1.851,61.37,-0.2644,0.0201,0.2846,906.2239,0.145537,-346.908492,-346.899733,-346.898788,-346.942268,30.038,-1595.5947446961,-1605.2069275581,-1614.690471075,-1485.532803641 +gdb_114397,CCC1CC2C1OC2=N,3.34728,1.07597,1.04232,2.7719,80.17,-0.2575,0.0269,0.2844,1272.0435,0.171571,-403.139795,-403.131315,-403.130371,-403.17331,32.235,-1920.7724185321,-1933.2265896551,-1944.488493678,-1785.5548966851 +gdb_48362,C1CC1(C=O)C2COC2,2.79393,1.24273,1.06489,3.2102,75.5,-0.2505,-0.0275,0.2231,1190.1475,0.158669,-422.997373,-422.988771,-422.987826,-423.0311,31.711,-1843.6722702291,-1855.1613325101,-1865.829613019,-1715.325344423 +gdb_1897,CC1C2CC1(C)C2,3.45151,2.83173,2.13394,0.2293,71.96,-0.2831,0.0954,0.3785,734.3806,0.172164,-273.744309,-273.737277,-273.736332,-273.774697,27.722,-1765.577520161,-1778.051771572,-1788.721307099,-1640.530664186 +gdb_115931,COC1COC2CC2C1,3.62457,1.11171,0.94317,0.7608,78.16,-0.2236,0.0788,0.3023,1300.8421,0.183423,-424.198336,-424.189696,-424.188752,-424.231798,33.025,-1969.435741482,-1982.6780639091,-1994.5329639371,-1827.5515640191 +gdb_26170,CN(C)c1ccoc1N,2.63849,1.32376,1.066,1.3641,79.44,-0.1816,0.0382,0.2198,1204.215,0.159237,-419.213871,-419.204614,-419.20367,-419.24802,34.433,-1818.651603872,-1829.729020249,-1840.397928267,-1690.209296698 +gdb_78469,CC1C2C1C1CCC2O1,3.23853,1.39788,1.37611,1.5502,80.14,-0.2448,0.0866,0.3313,1070.2808,0.185941,-387.084774,-387.077578,-387.076634,-387.115935,30.357,-2034.850417187,-2048.9994901191,-2060.854390147,-1891.7783651871 +gdb_56397,CC(C#C)C#CC1CC1,3.33394,0.71556,0.62638,0.7448,92.42,-0.2334,0.0371,0.2706,1821.3379,0.156857,-348.679989,-348.669924,-348.668979,-348.716797,36.25,-1917.862659299,-1928.4349309311,-1939.10321144,-1791.961136066 +gdb_126090,CC1OCC2=C1NN=C2,3.12692,1.57384,1.11336,1.5394,74.27,-0.2291,0.0181,0.2472,1066.8116,0.138969,-418.020043,-418.012514,-418.011569,-418.052326,28.481,-1697.3654093341,-1707.750055775,-1717.232344274,-1581.1231321381 +gdb_80745,OC1C2OC(OC12)C#C,4.49599,1.18149,1.1634,2.1786,66.0,-0.2382,0.0181,0.2563,1063.1897,0.111099,-457.680335,-457.672518,-457.671574,-457.712826,29.658,-1508.7374589521,-1517.1642773131,-1525.4612013111,-1406.100831894 +gdb_116663,CCN=CN(C=N)C=N,2.62401,0.96678,0.71269,0.8069,86.69,-0.2343,-0.0128,0.2215,1579.8873,0.159282,-415.397138,-415.387304,-415.386359,-415.432487,34.764,-1772.778185936,-1783.492902111,-1794.16118262,-1644.728699396 +gdb_113735,CCN1CC1C(C)C#N,2.56331,1.08591,0.90365,2.8371,83.65,-0.2337,0.0312,0.2649,1402.3554,0.181311,-383.257748,-383.247631,-383.246687,-383.293338,36.473,-1982.518049114,-1994.8335407481,-2006.688440776,-1841.865044309 +gdb_92625,CC1CC2COCC2O1,3.46887,1.23798,1.06895,2.02,77.67,-0.2492,0.0758,0.325,1199.5512,0.184921,-424.244625,-424.236519,-424.235575,-424.278097,31.209,-1998.4825055831,-2012.0599178161,-2023.914817844,-1856.6046032101 +gdb_121673,CCCCC(=O)CC#N,7.12035,0.53596,0.50616,5.7699,81.28,-0.27,-0.0335,0.2365,2147.1461,0.16797,-403.190995,-403.180233,-403.179289,-403.229311,36.531,-1952.9008793321,-1963.9230749171,-1975.18497894,-1820.6960281941 +gdb_110186,CCC1N(CC1=O)C=O,1.86484,1.4669,0.86457,2.6705,75.23,-0.2582,-0.0435,0.2147,1316.3739,0.145711,-439.114008,-439.104723,-439.103778,-439.148918,32.763,-1768.2576111001,-1778.428904481,-1788.504188985,-1647.030402408 +gdb_121319,CCOC1CCNC1=O,2.69712,1.15548,0.9379,2.8062,76.65,-0.2259,0.0242,0.2501,1333.0604,0.17164,-440.327204,-440.317933,-440.316989,-440.362035,33.556,-1901.6973999501,-1913.6545839451,-1924.916487968,-1767.0496562751 +gdb_23651,Cc1cncc(n1)F,3.73569,1.93004,1.28265,1.5476,63.02,-0.2623,-0.0546,0.2077,875.0608,0.096094,-402.806329,-402.799721,-402.798777,-402.837486,24.075,-1370.888791868,-1378.296535613,-1385.40809511,-1283.2107243521 +gdb_55018,CC(=O)C1CC1N1CC1,3.00329,1.16181,1.03462,2.2649,80.79,-0.2217,-0.0086,0.2132,1259.8758,0.169259,-403.119162,-403.109811,-403.108867,-403.154251,34.231,-1907.8250253351,-1919.732636119,-1930.994540142,-1773.595202654 +gdb_55354,CC(=O)C1CCC2NC12,3.08412,1.20223,1.13751,3.1331,78.99,-0.2289,-0.0039,0.225,1176.7696,0.172098,-403.159327,-403.150868,-403.149924,-403.192752,32.363,-1933.0289243201,-1945.496273132,-1956.758177155,-1797.754926663 +gdb_98643,COC(=N)N1CC(=O)C1,4.57104,0.92115,0.79169,0.8651,72.24,-0.2371,-0.0381,0.199,1399.8534,0.134605,-455.14462,-455.135624,-455.134679,-455.179007,31.913,-1638.862745264,-1648.3262084931,-1657.808496992,-1523.684723332 +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_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_51132,N=COC12CC1C=CC2,4.36401,1.06473,0.96108,3.3257,79.15,-0.2391,0.0097,0.2488,1243.3121,0.147986,-401.938353,-401.93037,-401.929426,-401.971265,30.582,-1794.708370468,-1805.697308076,-1815.773220089,-1672.483422466 +gdb_54123,[NH3+]C1(C2CCC12)C([O-])=O,3.33475,1.29288,1.09424,5.3861,71.68,-0.2448,0.0229,0.2677,1128.009,0.148796,-439.091395,-439.083288,-439.082344,-439.124049,31.521,-1754.0677500831,-1764.9782490661,-1775.054161079,-1631.4248810871 +gdb_101954,OCC(C1CC1)N1CC1,2.13298,1.34129,0.88735,1.4248,82.41,-0.235,0.08,0.3151,1354.7898,0.193674,-404.293535,-404.283926,-404.282982,-404.328366,35.975,-2016.9030322781,-2030.4258512281,-2042.873747261,-1869.1403505031 +gdb_104042,OCC1(O)CC2CN2C1,2.89208,1.2917,1.17515,1.8337,73.32,-0.232,0.0633,0.2952,1133.0677,0.171569,-440.256821,-440.248313,-440.247369,-440.289614,33.623,-1857.5314340031,-1869.967407365,-1881.229311388,-1721.604826986 +gdb_70626,OC12CC1CCC21CN1,2.36472,1.84257,1.31133,1.341,78.1,-0.2344,0.0613,0.2957,1034.0124,0.172599,-403.11993,-403.111972,-403.111028,-403.151887,32.457,-1908.3069522471,-1921.0886830681,-1932.350587091,-1772.1117713781 +gdb_89502,OC1CC2(O)CCC2=C1,3.03096,1.33372,1.14037,0.3635,78.27,-0.2356,0.0114,0.247,1129.3457,0.159006,-422.999414,-422.991022,-422.990078,-423.03205,33.143,-1844.9530160981,-1856.5738552691,-1867.242763287,-1715.9214779731 +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_125680,CC1=NNN=C(C)C1=N,2.49817,1.74838,1.0417,1.9533,81.86,-0.2148,-0.0356,0.1792,1122.7463,0.137,-414.189033,-414.180623,-414.179679,-414.221857,31.714,-1642.533045405,-1652.364228908,-1661.847144916,-1526.270060412 +gdb_13205,C1C(CO1)C(=O)CO,5.64768,1.1003,1.05577,2.427,61.51,-0.2599,-0.0399,0.2199,1118.5507,0.129345,-420.860719,-420.852544,-420.851599,-420.895033,28.196,-1525.4354734421,-1534.5255688161,-1543.4154888191,-1419.698951924 +gdb_81199,CC1C2CC11OC(=N)C21,3.28068,1.4024,1.26655,2.7674,78.73,-0.2624,0.0083,0.2706,1060.8757,0.147607,-401.820613,-401.813143,-401.812199,-401.852266,30.135,-1720.825460808,-1732.1363105331,-1742.212222546,-1597.810478975 +gdb_96497,OC1COCOC=NC1,2.578,1.53899,1.0783,0.5763,69.04,-0.254,-0.0001,0.2539,1107.3809,0.148563,-476.206052,-476.197805,-476.196861,-476.238713,31.232,-1689.3401967331,-1700.162216947,-1710.23812896,-1566.445696628 +gdb_58962,CC(C)C12COC1CO2,2.62148,1.40358,1.19879,1.5541,77.6,-0.2435,0.0572,0.3008,1153.5059,0.18142,-424.189247,-424.180211,-424.179267,-424.222977,34.149,-1963.7323121811,-1976.7261410441,-1988.581041072,-1822.0163071301 +gdb_121424,CCCN=C(C(=O)N)N,3.89616,0.75274,0.67233,1.9225,79.88,-0.2327,-0.0191,0.2136,1709.6505,0.170189,-436.519946,-436.509339,-436.508395,-436.556249,38.12,-1861.769629789,-1872.8878342511,-1884.149738274,-1727.685389196 +gdb_46829,O=C1NCC2OC12C#C,2.71924,1.66353,1.18268,4.0587,68.97,-0.2478,-0.0117,0.2361,1007.9507,0.10051,-436.664578,-436.656904,-436.65596,-436.696735,28.982,-1486.921481058,-1494.5494804621,-1502.253408455,-1390.708663633 +gdb_71987,CC12C3CC1(O)C2(O)C3,1.92412,1.78069,1.72865,1.4851,75.57,-0.2121,0.0564,0.2685,993.4587,0.158258,-422.972425,-422.963844,-422.9629,-423.004897,33.701,-1828.0171756971,-1839.5194156671,-1850.188323685,-1698.8827260961 +gdb_84762,CC1(CC=CC1O)C#C,2.26158,1.50509,1.23192,1.9186,82.08,-0.2442,0.0065,0.2506,1112.1405,0.157921,-385.864911,-385.855894,-385.85495,-385.89821,35.211,-1897.2270258341,-1908.4562993891,-1919.125207407,-1768.8675498481 +gdb_47050,O=C1CCC2OCC2N1,3.44694,1.34077,1.05506,2.4772,71.7,-0.2432,0.028,0.2711,1117.0146,0.150489,-439.112027,-439.104479,-439.103535,-439.144573,28.984,-1767.0145157711,-1778.2757922851,-1788.351704298,-1644.303875803 +gdb_25843,c1ccc(cc1)C(=O)N,3.82641,1.2176,0.93445,3.3886,79.9,-0.247,-0.0357,0.2113,1194.7745,0.127468,-400.854736,-400.847246,-400.846302,-400.886953,29.08,-1742.580570329,-1752.101764386,-1760.991684389,-1633.290465344 +gdb_4809,c1c(nc(o1)CN)O,6.16829,1.29404,1.12536,1.8164,59.9,-0.2158,0.0046,0.2204,1016.304,0.108481,-415.879777,-415.872294,-415.87135,-415.912048,27.022,-1376.862050039,-1384.608648644,-1392.313204146,-1282.85429924 +gdb_27613,c1cnc(nc1C#N)O,3.62551,1.2842,0.9483,2.0504,70.19,-0.281,-0.0891,0.1919,1110.947,0.080282,-431.742584,-431.7358,-431.734856,-431.774084,25.165,-1375.3384581871,-1381.747207604,-1388.265143587,-1291.7241389551 +gdb_55126,CC12NC1CC2C(N)=O,2.63037,1.31104,1.21086,4.5161,75.92,-0.225,0.036,0.2611,1134.3131,0.159896,-419.206563,-419.197805,-419.19686,-419.240333,33.473,-1814.0657681001,-1825.4563114681,-1836.124591977,-1685.3856350151 +gdb_26102,CC(C)(c1cc[nH]c1)O,3.15246,1.18139,1.045,3.2912,81.16,-0.2064,0.0417,0.2481,1229.2106,0.170571,-403.190776,-403.18148,-403.180535,-403.22469,35.973,-1952.7634548611,-1964.7055786401,-1975.966855154,-1817.796309105 +gdb_18257,OCC1C=CC2OC12,4.37552,1.6276,1.34404,0.7804,64.68,-0.2445,0.0014,0.2459,910.5062,0.130953,-383.714844,-383.707685,-383.706741,-383.746325,27.016,-1570.5734508301,-1580.3017228571,-1589.192270369,-1463.315219987 +gdb_73863,CC1=C(CN(C1)C=O)C,3.15745,1.08368,0.8232,4.4562,84.73,-0.2297,0.0165,0.2462,1402.6345,0.170172,-403.201455,-403.191843,-403.190899,-403.236328,34.385,-1959.464623472,-1971.2084544071,-1982.47035843,-1825.0992588471 +gdb_101472,CC(CO)C1OCCO1,3.73148,0.93958,0.86758,2.1628,74.95,-0.2523,0.0797,0.3319,1407.598,0.181943,-461.359879,-461.35006,-461.349116,-461.395353,34.974,-1934.1295751061,-1946.6314369131,-1958.486336941,-1793.2519220791 +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_70568,CC12CC1COC1CC21,2.47993,1.8039,1.31171,1.3806,81.6,-0.2346,0.0875,0.3222,1051.3468,0.184178,-387.069099,-387.061335,-387.060391,-387.100679,32.232,-2025.014213612,-2038.8068614321,-2050.66176146,-1882.2050878831 +gdb_98603,CCC(=O)C1C2CN1C2,3.99459,1.03317,0.95441,1.5757,79.83,-0.2399,-0.0201,0.2198,1321.3198,0.170506,-403.084,-403.07522,-403.074276,-403.118688,32.333,-1885.7605538771,-1898.0264723,-1909.288376323,-1751.2791000871 +gdb_8869,CC(CO)C(=O)C=O,3.33059,1.27226,1.08857,1.0082,61.84,-0.2511,-0.0988,0.1523,1099.5774,0.127143,-420.889506,-420.880229,-420.879285,-420.924227,31.542,-1543.499575025,-1551.898155481,-1560.788702993,-1438.01844967 +gdb_23428,ON=C1CN2C(C#N)C12,2.8849,1.28787,1.07771,2.8846,70.95,-0.2533,-0.0242,0.2291,1101.5679,0.100551,-432.777022,-432.769254,-432.76831,-432.809641,28.777,-1396.605993215,-1404.174379264,-1411.878307257,-1300.322894782 +gdb_4727,c1c(c[nH]c1C#N)N,6.82123,1.28469,1.0825,5.1426,70.86,-0.2028,-0.0193,0.1835,1007.5278,0.098002,-357.691841,-357.684661,-357.683716,-357.723091,26.662,-1383.678052797,-1390.726861394,-1397.837793382,-1295.91903662 +gdb_63470,CC1(O)CC1(C)C1CO1,2.71758,1.29383,1.04731,2.6623,78.76,-0.2474,0.0696,0.317,1226.6063,0.179375,-424.188849,-424.178877,-424.177933,-424.223452,37.508,-1963.4825635991,-1975.8890440381,-1987.743944066,-1822.314373905 +gdb_83737,CC1C2N1CCC21CN1,2.93526,1.34077,1.08254,1.723,83.07,-0.2264,0.0786,0.3049,1199.594,0.184421,-383.232771,-383.224551,-383.223607,-383.265255,32.633,-1966.844756821,-1980.3506330281,-1992.205533056,-1824.2427090621 +gdb_101642,CCN(C)CC(O)C#N,3.23157,0.80692,0.75783,5.7417,80.98,-0.2475,0.0202,0.2677,1592.1219,0.18088,-420.401499,-420.390898,-420.389954,-420.438056,37.634,-1936.04724261,-1948.0583923791,-1959.913292407,-1795.7450153361 +gdb_69689,CC12CC1C1C2N1C=O,4.59223,1.04795,0.9864,3.9043,79.14,-0.2269,0.0049,0.2318,1238.6499,0.14625,-401.885315,-401.87715,-401.876206,-401.917982,31.309,-1761.4265481261,-1772.301279096,-1782.377191109,-1639.0478604191 +gdb_41367,C1CC23COC12CC=C3,2.46849,1.8793,1.81584,1.6004,78.69,-0.2399,0.0155,0.2554,913.9691,0.161149,-385.859078,-385.852047,-385.851103,-385.890229,28.967,-1893.5667658371,-1906.0422722661,-1916.711180284,-1763.859400519 +gdb_17104,CCC1=CC2CC1C2,4.36852,1.48726,1.40983,0.2491,80.6,-0.2122,0.0237,0.2359,1000.0382,0.178784,-311.844999,-311.837644,-311.8367,-311.876683,29.138,-1924.913350423,-1938.0740966801,-1949.336628212,-1791.5526277071 +gdb_6377,CC(C)NC(=O)NC,4.69237,1.02127,0.94408,3.4016,73.61,-0.2369,0.0651,0.302,1329.0091,0.175727,-382.370706,-382.360463,-382.359519,-382.406349,35.728,-1820.572408921,-1831.919026659,-1843.181558191,-1688.823756826 +gdb_108449,COC12COC1CC2=O,2.28534,1.74803,1.2238,0.9267,68.64,-0.2339,-0.0366,0.1972,1046.8819,0.133802,-458.925038,-458.916483,-458.915539,-458.958601,30.973,-1661.948173865,-1671.688996072,-1681.17191208,-1546.613274683 +gdb_37267,C1C2C3C4C5C(C3N45)N12,4.09792,1.90486,1.74462,1.565,72.05,-0.2321,0.0725,0.3046,813.8908,0.140258,-380.782763,-380.777288,-380.776344,-380.812219,24.232,-1685.1459265771,-1696.8201040131,-1706.303020021,-1567.3857051101 +gdb_111056,CCC1C2CC1(CC)C2,2.93532,1.03941,0.90297,0.2689,93.73,-0.2777,0.0928,0.3705,1469.0116,0.229109,-352.319898,-352.310157,-352.309213,-352.354715,37.423,-2318.3834562381,-2334.4903572501,-2348.717241298,-2151.1196772701 +gdb_21843,c1nc(on1)OC=O,8.39363,1.29797,1.13081,1.6404,50.67,-0.2983,-0.0563,0.2419,930.2341,0.060326,-450.603725,-450.597342,-450.596398,-450.635341,21.253,-1067.6463226361,-1072.528342656,-1077.860914138,-999.713453314 +gdb_106273,CC1C2(C)CC1(CO)C2,2.64574,1.2333,1.00155,1.309,87.1,-0.2614,0.0765,0.3379,1306.4867,0.204485,-388.247574,-388.237698,-388.236754,-388.281889,37.639,-2136.6662624731,-2150.9107167731,-2163.951608811,-1982.2024120871 +gdb_111476,COC1C2CC2OC1=N,2.65182,1.61287,1.1243,2.1703,73.18,-0.2466,0.0133,0.26,1096.0946,0.148018,-439.070714,-439.062545,-439.061601,-439.10381,30.771,-1741.0902364541,-1751.9618298791,-1762.037741892,-1618.724726436 +gdb_27340,OC1=CC(=N)C(O)=CN1,3.20325,1.34783,0.95039,6.3314,75.28,-0.1888,-0.0024,0.1864,1147.2715,0.113805,-453.967619,-453.959665,-453.958721,-453.999718,31.068,-1528.1356446691,-1536.475866788,-1544.7727907861,-1424.892843917 +gdb_32582,CCn1cc(c(c1)N)C,3.14471,1.05517,0.85665,1.6609,88.51,-0.1704,0.0561,0.2264,1434.5153,0.182565,-383.309313,-383.299187,-383.298243,-383.344784,37.034,-2014.875550699,-2027.1853947521,-2039.04029478,-1874.147872323 +gdb_77752,CC1N2C(=O)C(C)C12C,1.92684,1.59526,1.41436,4.0908,79.34,-0.2371,-0.0047,0.2324,1109.8587,0.16893,-403.145543,-403.136018,-403.135074,-403.17932,35.413,-1924.379340264,-1936.177764482,-1947.439668505,-1789.326225775 +gdb_132489,Cc1cc(ccc1N)F,3.0332,1.28547,0.90883,2.7957,80.15,-0.1969,0.001,0.1978,1218.1914,0.136464,-426.04792,-426.039776,-426.038832,-426.080217,31.894,-1766.902819169,-1776.9021750841,-1786.3850910921,-1651.0646577691 +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_34118,C#CC12CN3C(CC13)C2,3.53355,1.44849,1.36477,1.0879,82.11,-0.2296,0.038,0.2676,1002.4636,0.149551,-364.727478,-364.72056,-364.719616,-364.758493,29.013,-1799.058262856,-1810.716125058,-1820.792037071,-1675.898953953 +gdb_37056,C1C23CCCC12C=CC3,3.06759,1.67331,1.41292,0.2743,85.99,-0.2215,0.024,0.2455,1011.4843,0.18625,-349.969548,-349.962494,-349.961549,-350.000414,30.268,-2099.220917916,-2113.4597246351,-2125.313997154,-1956.219774433 +gdb_24746,c1cnc([nH]1)C(=O)C#N,3.82158,1.2563,0.94549,6.4311,72.76,-0.2664,-0.1032,0.1632,1119.1555,0.079591,-431.727044,-431.719839,-431.718895,-431.759345,25.592,-1365.586968327,-1371.731536455,-1378.249472438,-1282.475283804 +gdb_54357,CC(=O)C1(CCO1)C=O,2.04336,1.6049,1.27037,2.8654,68.96,-0.243,-0.0487,0.1944,1080.829,0.132233,-458.966158,-458.956677,-458.955733,-459.001445,32.717,-1687.7513439451,-1696.911092818,-1706.394008826,-1573.4982702791 +gdb_54032,CC(=O)N(C=O)C1CC1,2.17959,1.56701,0.97583,1.6065,74.19,-0.2636,-0.0294,0.2343,1206.4398,0.146082,-439.12176,-439.112539,-439.111595,-439.156266,33.24,-1773.122060868,-1783.3335148251,-1793.4094268381,-1651.64133854 +gdb_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_90168,OC1CC23COCC12N3,2.83583,1.63829,1.41782,3.9534,71.0,-0.2316,0.0624,0.2939,973.3117,0.149082,-439.0206,-439.013081,-439.012137,-439.05231,29.829,-1709.6432504281,-1720.9227247031,-1730.998636716,-1586.408012936 +gdb_48089,N=C(C=O)N1C2CCC12,3.14667,1.29094,0.97177,3.3091,77.05,-0.2376,-0.0644,0.1733,1193.0164,0.135593,-417.966506,-417.958364,-417.95742,-417.999683,30.137,-1663.770460001,-1673.770443425,-1683.253359433,-1548.089175851 +gdb_109723,CCC1C(C)C1C#CC,1.80992,1.14098,0.84403,0.2396,95.77,-0.223,0.0564,0.2794,1543.2256,0.203375,-351.133174,-351.12187,-351.120926,-351.172561,39.633,-2201.555085636,-2214.9040845931,-2227.944976631,-2050.52998457 +gdb_49626,O=CN1C2CC3(CN3)C12,4.93583,0.99771,0.92338,3.9396,75.97,-0.241,0.0027,0.2436,1261.7363,0.135929,-417.943822,-417.93599,-417.935046,-417.97647,29.593,-1649.5360458451,-1659.7305570591,-1669.213473067,-1533.522809434 +gdb_1992,C1CC1NC(=O)N,6.69202,1.6482,1.41819,3.7334,57.85,-0.2387,0.0552,0.2939,851.1394,0.125493,-341.85849,-341.850857,-341.849913,-341.890788,27.301,-1403.685549753,-1412.226574752,-1420.524753768,-1305.706922002 +gdb_48161,C1CC(C1)OC(=O)C=O,3.80178,0.9118,0.79828,2.0487,70.68,-0.2635,-0.0835,0.18,1426.9085,0.13435,-458.983316,-458.974467,-458.973523,-459.018356,30.907,-1698.5181433671,-1708.074477928,-1717.557393936,-1584.110074978 +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_120639,CCOC1CC1(C)CC,3.57691,0.77988,0.75179,1.0245,90.5,-0.2313,0.0818,0.3131,1712.4512,0.226283,-389.48263,-389.471494,-389.47055,-389.519039,40.852,-2283.823398063,-2299.054296511,-2313.281180559,-2117.302589751 +gdb_31212,COc1c(nco1)C#N,2.52462,1.52985,0.95842,6.9245,68.59,-0.2399,-0.0194,0.2205,1134.2705,0.089686,-452.775168,-452.76726,-452.766316,-452.8086,27.361,-1407.7135300241,-1414.305512069,-1421.416444057,-1318.678160541 +gdb_14137,OC1CC11CN=CO1,4.37822,1.68271,1.46604,2.9387,61.54,-0.236,0.0238,0.2597,860.6149,0.119202,-399.786126,-399.779075,-399.778131,-399.817521,26.44,-1466.6993760241,-1475.60623877,-1483.903790277,-1365.764553374 +gdb_22260,CC(O)C(O)C(C)=NO,2.29182,1.12276,0.98249,2.217,74.06,-0.2471,0.0047,0.2518,1312.4448,0.167275,-477.380704,-477.369896,-477.368952,-477.416733,39.249,-1798.5932786871,-1809.58535384,-1820.847257863,-1664.4412671221 +gdb_100951,COC(CO)C(C)CO,2.20706,1.04185,0.79462,2.0184,78.41,-0.2525,0.0699,0.3224,1517.9797,0.203116,-462.541966,-462.530542,-462.529598,-462.579449,40.526,-2048.0481864751,-2061.320001825,-2074.360893863,-1895.060237257 +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_128691,COc1c(c[nH]n1)C#N,2.36737,1.56305,0.94709,5.491,71.57,-0.243,-0.0194,0.2236,1157.3988,0.102805,-432.897182,-432.889224,-432.88828,-432.930086,28.459,-1472.007474655,-1479.4566339941,-1487.160561987,-1375.903216287 +gdb_41311,C1OC23CC4CC2CC134,3.04683,2.10736,1.75349,1.6659,76.96,-0.2295,0.0592,0.2888,855.1983,0.162696,-385.787371,-385.781334,-385.78039,-385.817194,26.981,-1848.5699779741,-1861.6692283491,-1872.338136367,-1718.029280704 +gdb_45496,O=C1OC2CCN3C2C13,3.099,1.79347,1.57254,3.9065,67.01,-0.2548,-0.0082,0.2466,880.6068,0.127702,-437.907838,-437.901603,-437.900658,-437.938442,25.316,-1639.2267004841,-1649.534790827,-1658.424083321,-1528.6683998101 +gdb_52885,CC#CC1(CC1C)C#C,1.92919,1.2079,0.84368,1.0437,93.01,-0.2241,0.0367,0.2608,1452.5363,0.155469,-348.689884,-348.679332,-348.678388,-348.726343,37.697,-1924.071860854,-1934.3385356031,-1945.007443621,-1797.95133698 +gdb_17462,CC12CC1N1CC1C2,4.15809,1.92861,1.6479,1.4999,73.86,-0.2248,0.0848,0.3096,857.7589,0.167203,-327.891693,-327.884759,-327.883815,-327.922232,28.385,-1805.610084325,-1818.145831618,-1828.815367145,-1677.9082377711 +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_13199,COC(=O)C1CCN1,4.86785,1.32624,1.18525,2.0661,64.76,-0.2289,0.0085,0.2374,1049.7891,0.142522,-401.005377,-400.997042,-400.996098,-401.039099,28.784,-1603.9387318691,-1613.816978547,-1623.300522064,-1491.09316089 +gdb_74129,CC1=CC(=O)[CH-]C(=[NH2+])N1,1.89002,1.81194,0.93208,7.1271,80.68,-0.2037,-0.002,0.2017,1217.4899,0.137546,-418.077371,-418.068875,-418.067931,-418.110176,32.503,-1733.3392452861,-1743.117090524,-1752.600006532,-1617.424527788 +gdb_42144,C1COCCOCCO1,1.91863,1.91698,1.08807,2.8958,76.1,-0.2376,0.0752,0.3127,1154.4896,0.183669,-461.327327,-461.318866,-461.317922,-461.360154,32.637,-1913.7029021381,-1927.0569211671,-1938.9118211951,-1771.164232788 +gdb_65134,CC1(CC1)C1C2COC12,2.99324,1.34576,1.23949,1.5343,81.25,-0.231,0.0797,0.3107,1125.7089,0.182523,-387.027086,-387.018734,-387.017789,-387.059857,33.12,-1998.6506779951,-2012.0743505231,-2023.928623042,-1856.5889154851 +gdb_78066,OC1C2C(C=O)C2C1=O,2.45408,1.34163,1.22838,3.5083,67.58,-0.2477,-0.0412,0.2065,1067.5996,0.110636,-457.748582,-457.740336,-457.739392,-457.781894,29.933,-1551.5630656751,-1559.7206826751,-1568.0176066731,-1449.441623506 +gdb_113383,CCC1CC1(CO)OC,2.72132,0.96541,0.81785,1.5122,83.64,-0.2395,0.0708,0.3103,1533.5555,0.202908,-425.397508,-425.386476,-425.385532,-425.433783,39.733,-2094.0753441161,-2107.5937705031,-2120.6346625411,-1940.5853876981 +gdb_123121,C(CCC(=O)N)CCO,6.59185,0.43233,0.41372,4.583,80.34,-0.2433,0.0355,0.2788,2556.1518,0.192006,-441.522188,-441.51056,-441.509616,-441.56139,39.548,-2023.7089948921,-2035.964245662,-2048.412141695,-1878.4331312841 +gdb_59938,CC(C)CC(C)(N)C#N,2.58641,0.95161,0.86521,2.9252,86.75,-0.2643,0.0354,0.2998,1493.7472,0.204046,-384.492053,-384.48095,-384.480006,-384.528067,41.118,-2129.2039254451,-2142.6777986931,-2155.718690731,-1975.4460226841 +gdb_73505,OC12COC3CCC1C23,2.84575,1.77018,1.41844,2.0469,73.29,-0.2402,0.0676,0.3078,966.0231,0.161421,-423.023406,-423.016062,-423.015118,-423.05497,29.765,-1860.0082120261,-1872.286680629,-1882.955588647,-1730.3039842531 +gdb_100269,CCC(C)(OC)C(C)=O,1.84958,1.38266,1.22022,2.5949,81.7,-0.239,-0.0105,0.2285,1254.5252,0.201017,-425.445893,-425.434344,-425.4334,-425.482701,41.306,-2124.4373670811,-2137.631371315,-2150.6722633531,-1971.28187296 +gdb_86256,CC1OC(C)C(C=O)=C1,3.00047,1.1915,0.94401,3.0524,81.4,-0.2464,-0.0645,0.1819,1274.5446,0.157525,-423.055537,-423.046355,-423.045411,-423.08975,33.53,-1880.1707037051,-1891.2958107661,-1901.964718784,-1752.1287472731 +gdb_64679,CC1(CC#C)CC1C#C,4.6439,0.85607,0.81453,0.3097,89.09,-0.2428,0.0327,0.2755,1438.3212,0.155579,-348.680591,-348.67067,-348.669726,-348.715179,37.329,-1918.240419717,-1928.903052645,-1939.571960663,-1790.945826504 +gdb_108836,CCC1=CC(O)C2NC12,3.37757,1.11717,0.95548,2.7999,80.89,-0.2302,0.008,0.2382,1299.4939,0.17201,-403.131552,-403.122927,-403.121983,-403.165066,33.17,-1915.5998618451,-1927.9630441631,-1939.224948186,-1780.3817124891 +gdb_2777,CCC1CNC1=O,4.1174,2.27584,1.57966,3.4796,61.38,-0.2443,0.0362,0.2804,794.2417,0.137127,-325.805865,-325.798451,-325.797507,-325.837512,26.418,-1519.267059972,-1528.834689695,-1537.725864716,-1414.5025498951 +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_100403,CC(C=O)N=C(N)CO,2.35984,1.12327,0.84837,1.8748,76.34,-0.2396,-0.0396,0.1999,1386.9355,0.156843,-456.360319,-456.350139,-456.349195,-456.395533,36.718,-1773.8731891411,-1784.3707872021,-1795.0396952201,-1645.8431553801 +gdb_71100,OC12CC3N(C1)C23C#C,2.68444,1.58085,1.32968,2.5393,77.43,-0.2353,0.0207,0.256,1003.0864,0.123519,-400.646263,-400.638623,-400.637678,-400.678048,30.48,-1611.761886572,-1621.1889542791,-1630.078246773,-1502.2006976991 +gdb_84080,CC1N=C(C)N(C)C1=O,2.30109,1.66017,1.03474,2.9927,78.21,-0.2376,-0.0062,0.2313,1183.5748,0.158751,-419.277968,-419.268502,-419.267557,-419.3121,34.043,-1858.873048245,-1869.819315241,-1880.48759575,-1730.420073418 +gdb_98192,CCC(C)(O)C(=O)NC,2.91097,0.99706,0.92716,2.5938,79.79,-0.2319,0.0365,0.2684,1425.3375,0.191488,-441.529736,-441.51847,-441.517526,-441.566166,40.452,-2028.4454328241,-2040.927841852,-2053.375737885,-1881.430114268 +gdb_62552,CC1(O)C(NC1=O)C=O,2.35055,1.47335,1.21104,3.0582,65.95,-0.2563,-0.0363,0.22,1072.906,0.121306,-475.047672,-475.038307,-475.037362,-475.082001,33.094,-1590.297941227,-1598.641300891,-1607.530593385,-1481.821087906 +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_128522,COc1c([nH]nc1N)N,2.02722,1.82894,1.01471,1.9955,72.27,-0.1935,0.0457,0.2392,1149.7734,0.137114,-451.322119,-451.312632,-451.311688,-451.356161,34.283,-1589.369855416,-1598.524584217,-1608.0075002251,-1473.615152713 +gdb_61135,OC(CC#N)C#CC#C,6.25137,0.59789,0.55708,4.8302,85.4,-0.2669,-0.0425,0.2244,1839.0939,0.097972,-399.499227,-399.489635,-399.48869,-399.534438,33.498,-1519.838093162,-1526.263157813,-1533.966458297,-1425.7977118951 +gdb_61785,CC(OC=O)C(C)C#N,2.33005,1.0286,0.94151,5.7469,73.73,-0.2903,-0.0053,0.285,1346.4114,0.144765,-439.129277,-439.119109,-439.118164,-439.165449,34.992,-1777.8390460211,-1787.456248955,-1797.531533459,-1657.403753687 +gdb_50455,O=CC1CCC(=O)C=C1,4.4899,0.95185,0.82249,0.7376,76.97,-0.2492,-0.0678,0.1814,1332.2041,0.135872,-421.871012,-421.862763,-421.861819,-421.904987,30.099,-1764.7222253941,-1774.655692864,-1784.1386088721,-1649.9018835921 +gdb_54669,CC(=O)C1=CCCC1=O,2.70349,1.41608,0.94537,3.1178,76.96,-0.2424,-0.0707,0.1717,1207.2935,0.134755,-421.891835,-421.883085,-421.88214,-421.926378,31.315,-1777.7888453011,-1787.4079307621,-1796.890219261,-1663.3249286111 +gdb_77867,OC1C2C(C#N)C2C1O,2.19447,1.71603,1.57485,4.5084,67.92,-0.2708,0.0148,0.2857,945.1644,0.124494,-437.860688,-437.852608,-437.851664,-437.893093,30.676,-1609.639651134,-1618.789987372,-1627.679907375,-1500.2114941691 +gdb_88689,CN1CC1C1CC1(C)C,3.08964,0.9473,0.87358,1.3457,91.41,-0.215,0.0855,0.3005,1497.3881,0.215642,-368.373507,-368.363177,-368.362233,-368.408933,38.976,-2203.419414875,-2218.2675328331,-2231.901420876,-2042.915162855 +gdb_1971,OCC1CC(=O)O1,7.00548,1.68055,1.47742,2.8699,50.3,-0.2796,0.0025,0.2821,788.3577,0.10167,-381.612648,-381.606056,-381.605112,-381.643529,23.492,-1273.959359165,-1281.3765155451,-1288.488702551,-1188.566679427 +gdb_88735,CC1NC1C1NC1C=O,3.6203,0.87656,0.76189,3.3071,78.5,-0.2473,-0.0266,0.2207,1501.2826,0.158321,-419.160139,-419.15086,-419.149916,-419.195481,33.501,-1784.934290284,-1795.9979014631,-1806.666809481,-1657.240601347 +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_113810,CC1OC1C1CC1CO,3.92314,0.8013,0.71933,1.0541,80.6,-0.2533,0.0751,0.3284,1614.8687,0.180714,-424.185367,-424.175385,-424.174441,-424.221379,36.084,-1961.2975772611,-1973.69778261,-1985.552682638,-1821.013547748 +gdb_3712,CCc1ccn[nH]1,6.80861,1.8713,1.63672,2.6876,62.61,-0.2313,0.0261,0.2573,780.9249,0.127531,-304.728323,-304.721644,-304.7207,-304.759587,24.075,-1458.680438513,-1467.8207346071,-1476.118913623,-1360.3089901281 +gdb_14064,OC1C(O)C11CCO1,3.49497,1.6415,1.50204,1.7347,60.77,-0.2168,0.0381,0.2549,897.7634,0.129195,-420.817636,-420.809733,-420.808789,-420.849951,29.129,-1498.4005031951,-1507.661281017,-1516.551828529,-1391.409591186 +gdb_59613,CC(C)C1OCC(=O)O1,3.03447,1.14527,1.0294,2.8862,71.87,-0.2726,0.004,0.2765,1245.8812,0.158202,-460.214515,-460.205422,-460.204478,-460.248751,33.044,-1843.2549767441,-1854.435304597,-1865.104212615,-1714.9714293471 +gdb_116412,COC1COCOC1=N,2.25444,1.61196,1.2432,1.4579,69.51,-0.2646,0.0099,0.2745,1077.3761,0.14838,-476.214143,-476.205529,-476.204585,-476.247864,31.142,-1694.4173720521,-1705.009096463,-1715.085008476,-1572.188031487 +gdb_23442,ON=C1CN2CC=CC12,4.09411,1.1623,1.01698,1.2118,77.98,-0.2236,-0.0015,0.2221,1168.7187,0.136779,-417.94082,-417.933216,-417.932272,-417.973089,29.391,-1647.652263827,-1657.989847093,-1667.472763101,-1531.401201505 +gdb_107031,CC1C=CC2(CO)CC12,3.91008,1.07962,0.96356,1.485,84.29,-0.2245,0.0233,0.2479,1298.4274,0.182626,-387.08477,-387.075808,-387.074864,-387.118201,34.619,-2034.8479071511,-2047.8887991891,-2059.743699217,-1893.2003005811 +gdb_17499,CC12NC1C1CC21O,3.01825,2.43438,1.66093,1.1485,67.84,-0.2037,0.0735,0.2772,818.3022,0.141248,-363.773619,-363.766199,-363.765255,-363.804584,29.61,-1595.18435381,-1605.637398732,-1615.120942249,-1480.86476419 +gdb_45494,O=C1OC2CCC3C2C13,3.02067,1.74333,1.53724,4.671,70.27,-0.2592,0.01,0.2692,912.7143,0.13965,-421.875575,-421.869202,-421.868258,-421.906308,26.145,-1767.5855489611,-1778.696223315,-1788.179139323,-1650.730822981 +gdb_130842,c1c(c(on1)C=O)C#N,2.33056,1.59897,0.94833,1.5747,67.18,-0.2978,-0.1186,0.1792,1096.1075,0.065891,-451.552258,-451.54504,-451.544096,-451.584614,25.065,-1268.178118748,-1273.425976515,-1279.3509164931,-1191.8385113531 +gdb_35791,N#CC1CCC2NC2C1,3.5897,1.14917,0.96886,5.2576,79.2,-0.257,0.0418,0.2987,1220.9629,0.162875,-382.081861,-382.074086,-382.073142,-382.114242,30.392,-1872.489993545,-1884.4980057691,-1895.166913787,-1743.194274131 +gdb_76,COC(C)=N,9.69683,4.1533,3.01703,1.1876,43.57,-0.2595,0.0352,0.2948,443.1687,0.102062,-248.416462,-248.410358,-248.409414,-248.445651,20.256,-1082.951894655,-1089.786095174,-1096.306541193,-1008.270166038 +gdb_3719,CCc1conn1,7.43139,1.92579,1.55888,3.8266,54.89,-0.2681,-0.0355,0.2326,757.6439,0.101698,-340.620294,-340.613864,-340.61292,-340.651413,22.581,-1254.558035903,-1262.076848741,-1269.189035747,-1169.210536813 +gdb_115166,CN1C(CO)CNC1=O,2.52298,1.40554,1.0234,4.3171,72.49,-0.224,0.0631,0.2871,1183.8223,0.160457,-456.387185,-456.377802,-456.376858,-456.421681,33.603,-1790.731845935,-1801.729568669,-1812.3984766871,-1662.251260712 +gdb_20309,C#Cc1nccnn1,6.18431,1.66312,1.31065,2.2628,68.44,-0.2439,-0.0796,0.1643,845.1078,0.072759,-356.410498,-356.404288,-356.403344,-356.440909,22.763,-1207.475408124,-1213.3557949631,-1219.28136245,-1132.560873668 +gdb_40288,C1CC12CCOCCO2,2.61928,1.54813,1.20472,0.6044,78.5,-0.241,0.0772,0.3183,1110.037,0.183681,-424.203547,-424.1953,-424.194356,-424.23619,32.615,-1972.7056908811,-1986.194624345,-1998.0495243731,-1830.3075835471 +gdb_3652,Cc1cn[nH]c1C,3.59338,3.22394,1.73597,2.6618,63.03,-0.2217,0.0291,0.2508,721.2685,0.12621,-304.733723,-304.726411,-304.725467,-304.76592,25.376,-1462.068987113,-1470.81207001,-1479.110249026,-1364.283004625 +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_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_104203,COC1(C)COC1(C)C,2.34675,1.32993,1.25458,1.9113,81.57,-0.2398,0.0751,0.315,1206.6611,0.201836,-425.410329,-425.39958,-425.398636,-425.445749,39.734,-2102.120637005,-2115.8166484391,-2128.857540477,-1948.094160392 +gdb_57980,CC(C)C(=O)OCC#N,3.2716,0.90546,0.82926,3.8632,73.15,-0.2893,-0.0071,0.2822,1447.0911,0.145156,-439.13549,-439.125301,-439.124357,-439.172931,34.819,-1781.7377594381,-1791.341784683,-1801.417696696,-1662.098776025 +gdb_55346,NC(=O)C1COC1C=O,2.50559,1.4659,1.06427,5.9221,65.73,-0.2351,-0.0134,0.2217,1111.8138,0.122561,-475.031674,-475.02252,-475.021575,-475.06785,31.478,-1580.2590522451,-1588.734816308,-1597.624108802,-1472.941208047 +gdb_28548,c1c(c(nc(n1)O)O)O,3.2645,1.44274,1.00055,3.7693,63.85,-0.2218,-0.0288,0.193,1068.8495,0.090973,-489.957371,-489.95012,-489.949176,-489.98888,28.027,-1385.3716995881,-1392.3753275371,-1399.4862595251,-1294.873606626 +gdb_64257,CC1(O)COC2(CC2)C1,3.2429,1.15763,1.13107,1.1955,78.41,-0.2303,0.0683,0.2986,1210.3372,0.181559,-424.218598,-424.209639,-424.208694,-424.252462,35.28,-1982.15032884,-1995.192475896,-2007.046748415,-1840.518409995 +gdb_109109,CCC1=CCC(=O)C1O,2.84708,1.25038,0.94594,2.3659,78.24,-0.249,-0.0265,0.2225,1265.8623,0.158033,-423.060651,-423.051451,-423.050506,-423.095073,33.887,-1883.3797847311,-1894.4935966301,-1905.161877139,-1755.4689776801 +gdb_41184,C1OC23CN(CC=C2)C13,3.06444,1.79857,1.5975,1.365,77.17,-0.2139,0.0091,0.223,905.7069,0.149083,-401.800257,-401.793613,-401.792669,-401.830718,28.401,-1708.051887604,-1719.881059763,-1729.956971776,-1584.288915043 +gdb_45647,O=C1CC=C2C3NC3C12,3.07568,1.66724,1.26235,3.4708,75.21,-0.2272,-0.0142,0.213,982.0669,0.125146,-400.692214,-400.685311,-400.684367,-400.723619,27.444,-1640.596552631,-1650.4860944711,-1659.376014474,-1530.7969103381 +gdb_104130,CCC1(O)COC(=O)C1,3.75997,1.04273,0.99149,3.3915,70.99,-0.2663,0.0056,0.2718,1261.7423,0.158292,-460.214621,-460.205563,-460.204619,-460.248375,33.945,-1843.3214926981,-1854.5237833661,-1865.192691384,-1714.7354859631 +gdb_131953,Cc1cc(no1)N(=O)=O,4.7967,1.07815,0.88514,5.4861,64.7,-0.2871,-0.0959,0.1912,1217.6999,0.088049,-489.794779,-489.787032,-489.786088,-489.828146,26.908,-1283.34375626,-1290.036139745,-1297.1470717331,-1194.01157502 +gdb_45629,O=C1CN=C(O1)C1CN1,3.87607,1.16836,0.96498,1.3113,68.68,-0.2647,-0.0308,0.2338,1176.747,0.113955,-453.968357,-453.960948,-453.960004,-454.000834,27.328,-1528.5987463111,-1537.280960835,-1545.577884833,-1425.593143961 +gdb_81981,CC1(C#N)C(O)C2CN12,2.48247,1.46967,1.3373,4.0758,72.48,-0.2574,0.0206,0.278,1038.2045,0.135145,-417.967729,-417.959113,-417.958169,-418.000646,32.389,-1664.5379035081,-1674.240447666,-1683.723363674,-1548.693467018 +gdb_96294,CC1OCCCC(=N)O1,2.04596,1.81558,1.14487,2.4131,76.65,-0.2552,0.0252,0.2804,1128.8857,0.172009,-440.302612,-440.293921,-440.292977,-440.336383,32.881,-1886.2656986221,-1898.5868378371,-1909.84874186,-1750.9527954071 +gdb_30633,CCC(=O)n1cccc1,4.43705,1.04451,0.85435,2.3619,80.91,-0.2222,-0.0296,0.1926,1342.0723,0.148344,-402.019146,-402.01066,-402.009716,-402.052801,31.399,-1845.406705105,-1856.080005686,-1866.155917699,-1723.64799629 +gdb_112339,CCC1CC(=O)C=C1C,2.18093,1.29033,0.85617,4.2091,87.19,-0.2294,-0.0361,0.1933,1388.9085,0.181848,-387.14648,-387.13696,-387.136016,-387.181216,35.176,-2073.571487541,-2086.2622295571,-2098.117129585,-1932.7427802161 +gdb_36608,C#CCCC12CC1CC2,4.98104,0.75105,0.71832,0.7238,89.46,-0.2446,0.0598,0.3043,1625.4114,0.181733,-349.897018,-349.887846,-349.886902,-349.931476,34.91,-2053.707690146,-2066.6174328031,-2078.472332831,-1912.960558991 +gdb_60257,CC(O)CC1COC1C,3.06282,0.91299,0.76152,2.5464,81.74,-0.2367,0.0628,0.2995,1566.8356,0.203962,-425.412991,-425.402572,-425.401628,-425.449158,38.104,-2103.791065963,-2117.6941553671,-2130.735047405,-1950.2333385731 +gdb_5268,c1c(nco1)CCO,6.87436,1.0405,0.96082,1.2868,62.39,-0.2413,0.0018,0.2431,1160.9667,0.119963,-399.824249,-399.816763,-399.815819,-399.856941,26.475,-1490.6219016311,-1499.2557979621,-1507.553349469,-1390.5009581541 +gdb_46322,O=C1CCC11CCOC1,3.00502,1.28993,1.16188,1.9376,75.62,-0.2417,-0.025,0.2166,1131.8189,0.159933,-423.038458,-423.030187,-423.029243,-423.072599,30.624,-1869.4534774941,-1881.1502452541,-1891.819153272,-1741.3663404141 +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_7455,CC(C)C(C)C(C)C,2.70599,1.31542,1.11592,0.0829,88.16,-0.2924,0.0763,0.3687,1274.8404,0.244372,-315.48839,-315.47737,-315.476426,-315.524083,40.965,-2327.6191337,-2343.8113759361,-2358.631883498,-2156.6612092491 +gdb_16574,C1OC2CC1CCO2,2.95566,2.61004,2.14205,2.3341,65.63,-0.2492,0.0793,0.3284,744.7924,0.15812,-384.958391,-384.952355,-384.95141,-384.988188,25.045,-1723.0587653391,-1735.2688354611,-1745.344747474,-1601.372847568 +gdb_121325,COCC1CCCC1=O,3.01823,1.10291,0.85721,2.5713,79.24,-0.2397,-0.0188,0.2209,1386.3183,0.181993,-424.249481,-424.239941,-424.238997,-424.285153,34.329,-2001.5296892871,-2014.207253614,-2026.062153642,-1861.032306714 +gdb_113255,OCC1CC1(O)CC#C,4.8886,0.77849,0.75064,0.6634,78.25,-0.2498,0.0413,0.2911,1533.3903,0.155855,-422.967245,-422.95707,-422.956126,-423.00267,37.298,-1824.766679077,-1835.2686697011,-1845.937577719,-1697.485263553 +gdb_28767,OC1=NC=C2C3CC3N12,3.4506,1.6598,1.24795,2.5077,71.6,-0.1987,0.0232,0.2219,963.1814,0.115181,-416.77553,-416.768927,-416.767983,-416.806471,26.398,-1544.273921131,-1553.4625354181,-1561.759459416,-1440.560488629 +gdb_24669,C1OC1C1=NC=CC=C1,4.45394,1.15805,0.97858,1.8596,78.7,-0.2515,-0.0262,0.2253,1177.5501,0.126794,-400.784876,-400.777814,-400.77687,-400.816867,26.901,-1698.742791589,-1708.532559498,-1717.422479501,-1589.3108695701 +gdb_36491,N#CCC1CCN2CC12,4.06971,1.00758,0.88531,2.8325,78.57,-0.243,0.0336,0.2766,1304.6396,0.161613,-382.071572,-382.063539,-382.062595,-382.104671,30.624,-1866.033553444,-1877.879668346,-1888.548576364,-1737.188385492 +gdb_108593,COC12COCC1C2C,2.47512,1.42352,1.21359,1.3178,78.28,-0.2449,0.0827,0.3275,1153.735,0.18207,-424.205016,-424.195837,-424.194893,-424.23871,34.267,-1973.6275016021,-1986.531596678,-1998.386496706,-1831.888906227 +gdb_50095,O=CC1NC1CC1CO1,4.49618,0.72151,0.6684,2.2707,74.51,-0.2514,-0.0302,0.2212,1642.5011,0.146262,-439.038752,-439.029782,-439.028838,-439.073942,31.835,-1721.033793796,-1731.4027525121,-1741.478664525,-1599.982287624 +gdb_20609,Cc1c(nno1)C#C,3.58008,1.95665,1.27522,3.9577,65.82,-0.2497,-0.0451,0.2046,878.0609,0.081884,-377.477636,-377.470366,-377.469422,-377.509258,26.051,-1261.533425947,-1267.63720599,-1274.155769482,-1180.745407251 +gdb_98888,CCC(=O)C1OCCO1,3.29971,1.01518,0.95807,3.6575,72.01,-0.2408,-0.0225,0.2183,1334.9431,0.157791,-460.179064,-460.169514,-460.168569,-460.215902,32.751,-1821.0091551851,-1831.902711425,-1842.570991934,-1694.3583862061 +gdb_93726,CN1CCC(O)(C1)C#N,2.46678,1.38509,1.13879,2.7695,75.41,-0.2262,0.0148,0.241,1146.0408,0.159411,-419.210086,-419.201004,-419.20006,-419.244324,33.913,-1816.276482307,-1827.4637127591,-1838.132620777,-1687.890023434 +gdb_19496,C#CC1C2COCC12,3.37843,1.97368,1.79253,1.915,70.1,-0.2409,0.0494,0.2904,810.927,0.13114,-346.558255,-346.551216,-346.550272,-346.589385,27.007,-1608.988296792,-1618.7924974081,-1627.68304492,-1501.7658339621 +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_22989,NC(=O)C1CCC1=NO,2.62088,1.25287,0.90072,2.9255,72.96,-0.2398,-0.0097,0.2301,1253.4505,0.135144,-455.128494,-455.119434,-455.11849,-455.163085,33.22,-1628.7435351301,-1638.166837783,-1647.649753791,-1513.693525034 +gdb_130651,c1c2n(nn1)CC(=O)C2,4.91378,1.31044,1.04808,2.8504,67.38,-0.2625,-0.0534,0.2091,1043.4436,0.10333,-432.888879,-432.882288,-432.881344,-432.920301,24.903,-1466.797267428,-1475.10423157,-1482.808159563,-1369.7630407221 +gdb_38898,C1C2CC3COC3CC12,2.57711,1.74377,1.48241,1.7514,80.25,-0.2421,0.0772,0.3193,1001.4066,0.186303,-387.073471,-387.06622,-387.065276,-387.104814,29.955,-2027.75768296,-2041.8722428971,-2053.727142925,-1884.799837598 +gdb_66438,CC12C3C4C(C)(N13)C24O,2.51357,1.74183,1.40566,2.4092,75.87,-0.2014,0.0645,0.2658,1011.8435,0.145189,-401.835101,-401.826593,-401.825649,-401.867573,32.876,-1729.9168112001,-1740.5763065831,-1750.652218596,-1607.4157592381 +gdb_66427,CC12C3C4C3(O)C1C24C,2.74484,1.55516,1.24307,1.4135,79.79,-0.2127,0.0782,0.2909,1082.4272,0.156637,-385.78694,-385.778349,-385.777405,-385.819365,33.893,-1848.2995215951,-1859.7961139841,-1870.465022002,-1719.3916027431 +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_10692,CC(O)C1(CN1)C#N,2.38757,1.96535,1.51781,4.0336,65.1,-0.2777,0.0149,0.2926,914.0241,0.129549,-379.904114,-379.895642,-379.894698,-379.937079,30.687,-1528.466969421,-1537.370694622,-1546.261242134,-1421.779771768 +gdb_128828,COCc1nc(on1)N,4.99502,0.8525,0.75979,2.0566,68.73,-0.2445,0.0018,0.2463,1477.2805,0.124247,-471.197729,-471.188961,-471.188017,-471.232013,30.967,-1523.584949401,-1532.302304429,-1541.192224432,-1414.719668009 +gdb_98818,COC(=O)C1OCC1=O,3.10532,1.16229,0.96454,1.1149,63.73,-0.2697,-0.0473,0.2223,1218.9567,0.109856,-494.914645,-494.905693,-494.904749,-494.949842,30.171,-1519.0932399791,-1526.807208116,-1535.104132114,-1417.8986286031 +gdb_104358,CC1(CO)OCOC1=O,1.86238,1.71366,1.63667,1.6995,63.5,-0.2629,0.0,0.2629,993.782,0.134807,-496.136392,-496.12747,-496.126525,-496.17002,32.191,-1657.8988582881,-1667.4087571831,-1676.8910456821,-1542.3487235191 +gdb_56712,NC(C#N)C1(CN1)C#C,2.80917,1.32471,1.02131,1.8406,75.57,-0.2586,0.0075,0.2661,1149.2544,0.123332,-396.862647,-396.85344,-396.852496,-396.896621,33.816,-1586.669684189,-1595.112817784,-1604.002737787,-1478.121922351 +gdb_73465,CC12COC3CC1C2C3,2.74081,1.77587,1.52603,1.5073,81.0,-0.2286,0.0867,0.3153,985.7778,0.185539,-387.106301,-387.09887,-387.097925,-387.137679,30.705,-2048.35880343,-2062.360411747,-2074.214684266,-1905.422920883 +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_36776,C1C(CO1)CCCC#N,5.99894,0.55265,0.52785,3.13,79.89,-0.2527,0.0317,0.2844,2014.2085,0.170857,-403.14458,-403.134982,-403.134037,-403.18102,33.216,-1923.7750490971,-1935.527665158,-1946.788941672,-1790.392991075 +gdb_103488,CCC1(C)C2CCCC12,2.30991,1.38271,1.16213,0.172,91.85,-0.251,0.0776,0.3286,1255.9042,0.230386,-352.366784,-352.357233,-352.356289,-352.400801,37.217,-2347.804843212,-2364.0309709341,-2378.257854982,-2180.0390570441 +gdb_23280,CC1=CC2CC1C2=NO,3.13704,1.20909,1.11459,1.1719,82.11,-0.2233,0.012,0.2353,1175.669,0.147344,-401.873588,-401.865408,-401.864463,-401.906195,31.789,-1754.0677500831,-1764.9330684181,-1775.008352922,-1631.6514118361 +gdb_18966,OCC1C2C3CC2C13,6.06544,1.33797,1.3274,1.3111,72.32,-0.2612,0.0766,0.3378,981.054,0.154571,-347.716972,-347.709981,-347.709037,-347.748285,27.246,-1708.242022831,-1719.8534493671,-1729.929988889,-1587.7634323761 +gdb_32101,CCc1nccc(n1)O,3.02083,1.26121,0.95843,0.9119,77.79,-0.2524,-0.0264,0.226,1232.6825,0.137975,-418.088866,-418.080825,-418.079881,-418.122381,29.95,-1740.5524612411,-1750.6158230741,-1760.098739082,-1625.0832751331 +gdb_56273,C1CN1CCNC(=O)N,4.49503,0.71189,0.66594,3.0522,76.68,-0.2285,0.0573,0.2858,1706.7443,0.171313,-436.470866,-436.460943,-436.459998,-436.507187,35.643,-1830.971488069,-1842.518908687,-1853.780185201,-1696.898542638 +gdb_65358,CC1(OC1C1CC1)C#N,3.33153,0.95137,0.90343,4.4921,78.37,-0.2827,0.0082,0.2909,1365.6429,0.145923,-401.930561,-401.92142,-401.920476,-401.964972,33.276,-1789.8188203401,-1800.0811025261,-1810.157014539,-1668.534508329 +gdb_126301,CCc1cc(on1)CC,4.75276,0.83706,0.76941,2.9068,83.18,-0.2463,0.0,0.2463,1575.4046,0.17052,-403.167773,-403.158306,-403.157361,-403.203207,33.938,-1938.3288653341,-1950.1636850741,-1961.424961588,-1804.3155332581 +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_30683,CCC(C)C1=CNC=N1,3.61254,0.99138,0.82973,3.2625,84.83,-0.2161,0.0367,0.2529,1440.554,0.183843,-383.321984,-383.312707,-383.311763,-383.3565,34.666,-2022.826717238,-2035.6693164321,-2047.52421646,-1881.4997677671 +gdb_83174,CC1C2NCC(=O)NC12,2.90956,1.37549,1.19555,3.8667,76.23,-0.2165,0.0336,0.25,1106.9179,0.161601,-419.225038,-419.216775,-419.215831,-419.257942,31.825,-1825.658996875,-1837.360157198,-1848.029065216,-1696.4354409961 +gdb_38618,C1C2OC3C4COC12C34,2.68003,2.33886,1.66534,1.0945,69.75,-0.2237,0.0819,0.3056,840.4824,0.138343,-421.765772,-421.759644,-421.758699,-421.795883,26.245,-1698.6831782341,-1709.947592293,-1719.429880792,-1581.4381416561 +gdb_118672,COCC(CCO)C=O,2.81653,0.74272,0.61375,2.3156,77.15,-0.2469,-0.0187,0.2282,1822.8516,0.178688,-461.351383,-461.340065,-461.339121,-461.3894,37.962,-1928.7982586421,-1940.3594844581,-1952.214384486,-1789.5163610021 +gdb_10331,CCC(C=O)C(C)C,2.37622,1.55943,1.01606,2.7243,78.97,-0.2434,-0.0175,0.2259,1226.8609,0.197085,-350.228141,-350.217713,-350.216768,-350.264123,36.775,-2028.319931024,-2041.3288201031,-2053.776716136,-1884.029256546 +gdb_104188,CC1(CO)COC1(C)C,2.39559,1.25697,1.19661,2.0122,81.02,-0.238,0.0677,0.3057,1225.2016,0.202877,-425.413148,-425.40258,-425.401636,-425.447862,39.849,-2103.889584876,-2117.699175439,-2130.740067477,-1949.420086909 +gdb_71561,CC12CC3C1CC2C3=O,2.9587,1.64601,1.47583,3.279,78.94,-0.2289,-0.0011,0.2278,977.2866,0.160662,-385.882397,-385.87514,-385.874196,-385.913649,29.805,-1908.1996482081,-1920.5333376031,-1931.202245621,-1778.5556612991 +gdb_81670,CC1C2CN1CC(=O)N2,3.55442,1.30075,1.21715,3.8069,75.16,-0.2134,0.0255,0.2389,1092.3599,0.161382,-419.213224,-419.205362,-419.204418,-419.245436,31.117,-1818.2456055491,-1830.1983969811,-1840.867304999,-1688.587813442 +gdb_55327,NC(=O)C1CCC1C#N,1.99457,1.74058,1.11083,3.4222,72.51,-0.2592,0.0015,0.2606,1105.7396,0.136814,-418.047694,-418.038951,-418.038007,-418.082213,31.96,-1714.716660693,-1724.339511208,-1733.822427216,-1599.877493621 +gdb_117472,COCC(=O)CCC=O,3.01353,0.67375,0.56463,4.3302,75.21,-0.2498,-0.0246,0.2252,1913.8326,0.154386,-460.17558,-460.164757,-460.163813,-460.214237,35.585,-1818.8229138291,-1828.9176511121,-1839.5865591301,-1693.3135837211 +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_104994,CC(C#N)C1(CO)CO1,2.94923,1.1403,0.97975,2.7636,71.38,-0.2787,0.0259,0.3046,1237.5426,0.14607,-439.074209,-439.064773,-439.063829,-439.108765,34.279,-1743.283380409,-1753.3599199311,-1763.435831944,-1621.834033531 +gdb_61656,CC(CC1COC1)C#N,4.07789,0.77914,0.69174,2.8474,79.19,-0.2557,0.0311,0.2868,1598.518,0.170578,-403.143229,-403.133679,-403.132735,-403.178654,33.877,-1922.9272844381,-1934.710020931,-1945.971924954,-1788.9083047811 +gdb_46291,O=C1NCC11CN=CO1,3.25573,1.40535,1.27016,3.9383,66.18,-0.2471,0.0084,0.2555,1003.0882,0.114119,-453.972506,-453.965038,-453.964094,-454.004976,27.332,-1531.2022811521,-1539.8474726451,-1548.144396643,-1428.192286239 +gdb_107440,OCC12CC1CC1NC21,2.94131,1.38455,1.17157,1.1967,77.82,-0.2356,0.0749,0.3105,1119.1638,0.172989,-403.112589,-403.104659,-403.103715,-403.144916,31.824,-1903.7004086781,-1916.4997097511,-1927.761613774,-1767.7374061391 +gdb_103010,COC1(C#N)C(N)C1N,2.13203,1.39891,1.17726,4.2441,74.35,-0.229,0.0083,0.2373,1150.5249,0.14707,-435.228839,-435.21886,-435.217916,-435.263416,35.859,-1679.43998724,-1689.175161866,-1699.251073879,-1557.6436278851 +gdb_83672,CN1C2COC2C1C#C,2.21231,1.70742,1.12751,2.289,78.97,-0.2209,0.032,0.2529,1115.411,0.146158,-401.852463,-401.843971,-401.843027,-401.885634,31.952,-1740.811622458,-1751.481157985,-1761.557069998,-1618.749199287 +gdb_88695,CC1CC1C1NC1C#C,3.32492,0.97328,0.82421,1.6137,86.89,-0.2397,0.0383,0.278,1439.6951,0.169603,-365.936879,-365.927468,-365.926524,-365.971652,35.433,-1930.116655051,-1941.987242804,-1953.249146827,-1795.9445631981 +gdb_3269,C1CCCCCC1,3.10332,2.83981,1.69947,0.0016,73.41,-0.2965,0.0793,0.3757,820.4532,0.198509,-275.007113,-275.000051,-274.999107,-275.037827,27.867,-1930.146775483,-1944.379307112,-1956.235462158,-1791.93352567 +gdb_104175,CCC1(O)CCC(C)C1,3.30517,0.96838,0.91962,1.2878,88.55,-0.2552,0.0687,0.3238,1464.9035,0.228419,-389.520622,-389.510255,-389.50931,-389.555958,39.648,-2307.6637199911,-2323.37717286,-2337.6034293991,-2140.469594522 +gdb_65201,CC1(CC1)C1CC2OC12,3.34537,1.2018,1.12932,1.6899,81.81,-0.2437,0.0824,0.326,1188.1999,0.182081,-387.037477,-387.028994,-387.02805,-387.070663,33.397,-2005.1711240141,-2018.5125928631,-2030.367492891,-1863.3697777391 +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_107047,CC1CCC2(CO)CN12,3.67698,1.08107,0.95774,1.8132,81.56,-0.2315,0.0738,0.3052,1314.338,0.194995,-404.336601,-404.327539,-404.326594,-404.370127,35.19,-2043.927334872,-2057.7934012451,-2070.240669769,-1895.3457538521 +gdb_83146,NC12C(O)C1COC2=O,2.08764,1.87133,1.47722,2.9598,64.1,-0.2469,-0.0025,0.2444,958.3598,0.125096,-475.036831,-475.028753,-475.027809,-475.069154,30.694,-1583.4951161581,-1592.6460799051,-1601.535999908,-1473.759479783 +gdb_1017,C#Cc1cc[nH]c1,9.0876,1.91529,1.58189,2.834,65.16,-0.2054,0.0167,0.2222,727.2033,0.091471,-286.24688,-286.240878,-286.239934,-286.276357,23.043,-1305.860034198,-1312.7601231621,-1319.279314163,-1226.7317768071 +gdb_50034,O=CC1CC11OCC=C1,3.30038,1.14218,1.03926,4.05,78.45,-0.2244,-0.0206,0.2038,1190.5733,0.134893,-421.822922,-421.814867,-421.813922,-421.856066,30.097,-1734.5453175841,-1744.6005218001,-1754.082810299,-1619.203515803 +gdb_33494,C#CC1(CC1)CC2CC2,2.56975,1.1076,0.91481,0.5898,88.77,-0.2399,0.0558,0.2957,1376.7352,0.181114,-349.896213,-349.886804,-349.885859,-349.930764,36.066,-2053.202545401,-2065.9635684251,-2077.817840944,-1912.5137725831 +gdb_93415,NC1=CC(=O)NCC1O,2.53188,1.47076,1.06913,3.8604,73.81,-0.2235,-0.0176,0.2058,1119.7746,0.138407,-455.193349,-455.185047,-455.184103,-455.226033,32.113,-1669.440631325,-1679.3395858,-1688.822501808,-1553.193961566 +gdb_123433,C(C1CN1)C1=CON=N1,4.89217,0.94508,0.85597,4.2088,70.66,-0.2491,-0.0419,0.2072,1316.0496,0.125053,-434.012741,-434.005003,-434.004059,-434.046384,28.069,-1544.179167272,-1553.543484079,-1562.433404082,-1435.167676283 +gdb_27198,Cc1c2c(c[nH]1)ocn2,3.41089,1.64363,1.11689,2.7851,74.79,-0.1941,0.0011,0.1952,1024.3559,0.115343,-416.849508,-416.842317,-416.841372,-416.881277,27.365,-1590.6957819331,-1599.515420928,-1607.811717417,-1487.501926883 +gdb_54374,CC(=O)C12C3CN1CC23,3.1549,1.4068,1.28838,2.2031,77.08,-0.236,-0.0175,0.2185,1056.2416,0.147432,-401.894583,-401.886555,-401.885611,-401.927829,30.112,-1767.2423015381,-1778.203001241,-1788.278913254,-1645.226941542 +gdb_57941,CC(O)C(=O)NC(C)=O,3.3353,0.91471,0.76504,5.4017,71.11,-0.2575,-0.0329,0.2245,1490.5112,0.144448,-476.284877,-476.274526,-476.273581,-476.321508,35.9,-1738.803593658,-1748.305334936,-1758.38061944,-1618.4003042831 +gdb_110021,CCC1C(C)COC1=N,1.9829,1.5862,1.0014,3.0667,83.21,-0.254,0.0299,0.2838,1271.0101,0.194998,-404.382605,-404.373162,-404.372218,-404.416802,35.488,-2072.7952589081,-2086.4222443521,-2098.870140385,-1924.6347364271 +gdb_17055,CC1C2OC1C2CO,4.3651,1.33444,1.21932,3.0078,68.51,-0.2354,0.0676,0.3031,1048.0303,0.152885,-384.858365,-384.850419,-384.849475,-384.89086,29.831,-1660.2915501051,-1671.303078037,-1681.379617559,-1540.298651616 +gdb_823,ON=C1CC2NC12,7.63332,1.89883,1.67376,2.0903,58.33,-0.2319,0.0083,0.2402,722.119,0.101982,-340.536374,-340.530232,-340.529288,-340.56622,23.232,-1201.897480623,-1209.5970160531,-1216.709203059,-1115.751162576 +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_11775,N#CC12CN(C1)CC2,4.69959,1.68634,1.53635,3.111,68.81,-0.2512,0.0182,0.2695,847.2237,0.134035,-342.76587,-342.759567,-342.758623,-342.796172,25.04,-1578.393467988,-1588.658887719,-1597.549435231,-1470.29123754 +gdb_87499,CC1OC11C2OC1C2O,3.00346,1.41469,1.14867,2.1237,68.75,-0.254,0.0537,0.3078,1091.5069,0.133975,-458.862172,-458.854142,-458.853198,-458.89456,31.085,-1622.4991930711,-1632.569457503,-1642.052373511,-1506.426970814 +gdb_125814,CC1=NOC=C1C1CO1,3.00575,1.29322,0.96363,2.9631,70.94,-0.2529,-0.01,0.2429,1188.1393,0.123957,-437.860249,-437.852199,-437.851254,-437.893698,29.027,-1609.3641746831,-1618.533336191,-1627.422628685,-1500.591137114 +gdb_19912,COC1C2C3CC3C12,4.03555,1.75655,1.55998,1.2076,71.1,-0.2048,0.0755,0.2803,890.9233,0.153612,-347.709616,-347.702303,-347.701359,-347.741153,28.375,-1703.626066627,-1715.035435265,-1725.111974787,-1583.288038188 +gdb_30694,COC(C)C1=CNC=C1,3.6714,1.02155,0.85014,0.9469,82.29,-0.1983,0.0523,0.2507,1393.7704,0.170981,-403.175233,-403.165844,-403.1649,-403.210202,34.482,-1943.0100824741,-1954.8938479161,-1966.155751939,-1808.7049587131 +gdb_130924,O=CC1CN2N=CN=C12,4.32694,1.23547,1.08309,2.7325,68.02,-0.2588,-0.0495,0.2093,1067.4025,0.102627,-432.851248,-432.844087,-432.843143,-432.883902,25.256,-1443.183476249,-1451.1327602611,-1458.836688254,-1346.922340631 +gdb_102784,CCC(OC=O)C(N)=O,1.87585,1.27393,0.82616,0.6168,70.09,-0.2566,-0.0065,0.2501,1381.4215,0.145217,-476.285332,-476.275102,-476.274158,-476.32182,35.432,-1739.0891102531,-1748.66678012,-1758.742692133,-1618.5960870911 +gdb_111778,CCN1C2CCC1C2=O,2.47312,1.46863,1.19893,2.1948,79.96,-0.2355,0.002,0.2375,1142.6897,0.171783,-403.137208,-403.128876,-403.127932,-403.170191,32.085,-1919.149052749,-1931.6960952041,-1942.957999227,-1783.597696114 +gdb_61734,CC(NC=O)C#CC=O,3.62983,0.65273,0.59076,2.2053,79.38,-0.2642,-0.0703,0.1938,1810.3771,0.121441,-437.887198,-437.876999,-437.876055,-437.925145,33.591,-1626.2749147241,-1634.095559391,-1642.985479394,-1520.324412637 +gdb_66147,CC1(CCC2CC2)CO1,3.77601,0.74614,0.69362,1.7787,86.15,-0.2585,0.0887,0.3473,1728.5449,0.204311,-388.264525,-388.254583,-388.253639,-388.300383,36.946,-2147.3031675321,-2161.5062062381,-2174.547098276,-1993.8075635331 +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_122012,CCCCC(O)COC,2.97184,0.59688,0.51765,1.779,87.3,-0.2566,0.073,0.3296,2236.4748,0.225926,-426.622292,-426.610334,-426.60939,-426.660709,41.713,-2234.7867072581,-2249.5011657991,-2263.7280498471,-2069.2699133461 +gdb_86224,CC1CC(N)C(N1)C#N,2.47384,1.23474,0.88394,6.1297,79.77,-0.2355,0.0381,0.2737,1333.3129,0.172413,-399.340101,-399.330647,-399.329703,-399.375454,35.031,-1885.591126447,-1897.4334762951,-1908.695380318,-1751.166775976 +gdb_12343,CN1CC=CCC1=O,3.13436,2.18951,1.32041,3.4385,70.94,-0.2362,0.0154,0.2516,915.7388,0.143464,-363.909876,-363.902167,-363.901222,-363.942221,28.062,-1680.686847623,-1690.9585424441,-1700.441458452,-1567.233220423 +gdb_10044,COC(CC#C)C#N,3.26009,1.36195,1.0058,2.9014,67.83,-0.2761,0.0081,0.2841,1119.3498,0.115959,-362.625466,-362.616459,-362.615515,-362.659519,30.979,-1502.5596328471,-1510.239715498,-1518.537267005,-1403.548752791 +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_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_60896,CC(C=O)C12CC1CC2,2.56004,1.29079,1.04307,2.3924,82.76,-0.2473,-0.025,0.2223,1240.4328,0.181208,-387.073261,-387.063971,-387.063027,-387.108123,34.455,-2027.6259060701,-2040.460975156,-2052.315875184,-1886.876264879 +gdb_15729,OCC1OCCC1O,3.32822,1.67394,1.28284,3.943,63.67,-0.2428,0.0594,0.3023,973.3455,0.154336,-422.071424,-422.063251,-422.062307,-422.104314,30.194,-1657.312137373,-1668.180593253,-1678.257132775,-1537.311081267 +gdb_51022,N=COC1(CNC1)C#N,2.19053,1.4144,1.01077,3.246,72.06,-0.253,-0.005,0.2479,1184.9202,0.123824,-434.035662,-434.026869,-434.025925,-434.069993,30.959,-1558.562301061,-1567.264595873,-1576.154515876,-1449.9825362641 +gdb_7916,CC1OC(=N)C=C1N,3.48441,1.84237,1.28554,5.3457,71.53,-0.2121,0.0013,0.2135,937.5218,0.131638,-379.957341,-379.949711,-379.948766,-379.988923,29.259,-1561.867390964,-1571.299478743,-1580.189398746,-1454.312348364 +gdb_39504,C1C2OCCCCOC12,2.34533,1.77757,1.21799,1.0788,78.33,-0.2193,0.0775,0.2968,1085.7032,0.184545,-424.194526,-424.186595,-424.18565,-424.226664,31.985,-1967.0449321921,-1980.7321585,-1992.586431019,-1824.3299328131 +gdb_102451,CCC(CC)C(=O)C=O,1.60045,1.34716,0.92639,1.2665,79.89,-0.2472,-0.0934,0.1538,1404.4569,0.178941,-424.256238,-424.245308,-424.244364,-424.293398,37.777,-2005.7697676001,-2017.5750944171,-2029.4299944451,-1866.2061184191 +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_49319,N=CN1C(=N)C=CC1=O,2.42861,1.8843,1.06106,4.5446,74.68,-0.2539,-0.0905,0.1634,1043.559,0.102566,-432.914818,-432.907248,-432.906304,-432.947256,27.732,-1483.074223379,-1490.76685621,-1498.470784203,-1386.677545817 +gdb_129210,N=C1NN=CC=CC1=O,2.63526,1.75653,1.05399,4.1142,79.6,-0.2395,-0.0917,0.1478,1046.0636,0.103128,-432.859846,-432.8525,-432.851556,-432.892893,27.169,-1448.578798631,-1456.411993478,-1464.115921471,-1352.56427405 +gdb_124865,CC1(CC1)n2cccn2,3.53987,1.22891,1.19097,2.1572,81.24,-0.2368,0.0244,0.2611,1139.5477,0.160704,-382.081464,-382.073326,-382.072382,-382.114581,31.255,-1872.240872472,-1884.0210989291,-1894.690006947,-1743.406999682 +gdb_111581,COC1C2CC3CC1C23,3.12039,1.45447,1.33046,1.029,81.55,-0.2399,0.0781,0.318,1073.1961,0.184203,-387.040674,-387.032898,-387.031953,-387.072984,30.844,-2007.1772702871,-2020.962387999,-2032.816660518,-1864.8262261281 +gdb_78252,CC1C2C(O)C2N1C=O,2.6106,1.36506,1.19764,3.1682,73.95,-0.238,0.0186,0.2566,1105.9692,0.146838,-439.064201,-439.055544,-439.0546,-439.097653,32.356,-1737.0032703371,-1747.56863937,-1757.644551383,-1614.861153523 +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_127614,Cn1c2cn[nH]c2cn1,3.56684,1.63963,1.13132,0.3669,73.96,-0.2178,-0.0105,0.2073,1008.9426,0.116565,-412.994124,-412.986912,-412.985968,-413.02631,26.71,-1520.568513638,-1529.3743474351,-1537.671271433,-1417.276139675 +gdb_94981,OC1COC2C3CC12C3,2.72214,1.77049,1.35088,1.7115,75.23,-0.2493,0.0602,0.3095,990.58,0.160876,-422.946236,-422.938873,-422.937928,-422.978071,29.71,-1811.5833424961,-1823.849888428,-1834.518168937,-1682.049169662 +gdb_48785,O=CC12OC1CC1NC21,3.01765,1.51525,1.25936,2.9348,69.35,-0.2484,-0.0381,0.2102,1007.4662,0.124635,-437.850206,-437.843039,-437.842095,-437.881852,27.911,-1603.0621017961,-1612.785353751,-1621.675273754,-1493.1576655 +gdb_127958,CN=c1c(cnn[nH]1)N,2.60967,1.61969,1.00594,2.9076,80.67,-0.2054,-0.0401,0.1653,1128.6361,0.125482,-430.232911,-430.224507,-430.223563,-430.265716,31.291,-1521.462713963,-1530.408482267,-1539.29840227,-1411.565180266 +gdb_37193,C1C2C1C13CCC21CC3,2.59383,1.96152,1.67577,0.1404,84.26,-0.2086,0.0773,0.2859,943.0242,0.184601,-349.871215,-349.864164,-349.86322,-349.901993,30.529,-2037.5160754191,-2051.7567646651,-2063.611664693,-1894.4597111441 +gdb_109812,CCC1C(C)N1CC#C,3.41977,0.88604,0.80676,1.7123,88.88,-0.2193,0.0501,0.2693,1526.6916,0.191193,-367.14704,-367.136337,-367.135393,-367.183364,38.814,-2061.651954086,-2074.4889056991,-2086.936801732,-1915.08216692 +gdb_99704,CC#CC(CO)C1CN1,2.38467,0.93614,0.70087,2.1941,84.45,-0.2443,0.0505,0.2949,1629.3824,0.169842,-403.090615,-403.08023,-403.079286,-403.12771,36.418,-1889.9115259121,-1901.17029239,-1912.432196413,-1756.940486285 +gdb_82635,CC12C3OC(C1O)C23C,2.35916,1.73243,1.33425,2.4654,74.69,-0.2294,0.0737,0.3031,1044.2505,0.15821,-422.97106,-422.962535,-422.961591,-423.003691,32.942,-1827.1606259121,-1838.698006386,-1849.366914404,-1698.125950242 +gdb_60772,CN(C=O)C(=O)OC=N,4.46724,0.89461,0.74886,1.9723,67.87,-0.2783,-0.0397,0.2385,1418.6908,0.111161,-491.143581,-491.134299,-491.133355,-491.17856,31.228,-1501.877530564,-1509.383793222,-1517.68071722,-1400.18593206 +gdb_67810,OC12C=CC3NC1C23O,2.43445,1.96003,1.6238,1.2452,68.23,-0.2089,0.0068,0.2157,889.4525,0.124122,-437.811285,-437.803739,-437.802795,-437.842666,30.304,-1578.638824007,-1588.1242500511,-1597.014170054,-1468.5680978261 +gdb_19786,CC1C2CC2C2CC12,2.83039,2.47747,1.73222,0.3628,76.56,-0.2404,0.0792,0.3196,849.9883,0.179418,-311.851812,-311.844858,-311.843913,-311.882413,28.896,-1929.18856924,-1942.600946606,-1953.862850629,-1795.148254277 +gdb_82107,OC1C2NC2C1C1CO1,3.05107,1.28183,1.05484,2.3619,71.32,-0.2442,0.0685,0.3127,1154.2955,0.148211,-439.00522,-438.997265,-438.996321,-439.038362,30.389,-1699.9921620081,-1710.9980423591,-1721.073954372,-1577.6555174041 +gdb_77502,CC1C2(C)CC1(O)C2O,1.89932,1.70819,1.27489,1.6368,78.98,-0.245,0.0713,0.3163,1131.8349,0.180417,-424.184017,-424.174256,-424.173312,-424.217663,37.439,-1960.4504401111,-1972.9893249491,-1984.8442249771,-1818.6817243041 +gdb_55382,CC1=CCCC1C(N)=O,2.4401,1.38905,1.0469,3.4252,81.86,-0.2274,0.0207,0.2481,1213.8532,0.17109,-403.208477,-403.198897,-403.197952,-403.243556,34.919,-1963.8709916701,-1975.6349028931,-1986.896179407,-1829.6348938991 +gdb_53986,CC(=O)C(C)(C=O)C#N,1.86382,1.4511,1.37731,2.5968,70.43,-0.2749,-0.0782,0.1967,1087.6142,0.119585,-437.924487,-437.914323,-437.913379,-437.960501,34.613,-1649.6740978251,-1657.5167053071,-1666.40662531,-1542.5106208411 +gdb_126927,CCNc1cnncn1,5.25038,0.91382,0.786,5.6594,80.11,-0.2242,-0.0462,0.178,1426.8385,0.137644,-414.208761,-414.200334,-414.19939,-414.242977,30.1,-1654.912542957,-1664.733058807,-1674.215974815,-1539.523050492 +gdb_64291,CC1(O)CCC2CCC12,2.55577,1.44763,1.2354,1.2589,84.16,-0.2553,0.0732,0.3285,1151.5183,0.206746,-388.295776,-388.287035,-388.286091,-388.328963,35.36,-2166.913451291,-2181.870128306,-2194.911020344,-2011.741770753 +gdb_18378,C1C2CC=CC=CC12,2.96363,2.47061,1.64349,0.5886,79.36,-0.2042,-0.0194,0.1848,835.8695,0.156863,-310.668302,-310.661587,-310.660643,-310.699005,27.044,-1814.377012564,-1826.1622590931,-1836.238798615,-1693.771665291 +gdb_108728,CNC1=CC(=O)C2NC12,3.04667,1.2821,0.96266,6.3481,79.33,-0.2132,-0.0219,0.1913,1210.5469,0.137236,-418.008974,-418.000724,-417.99978,-418.041897,30.887,-1690.4195122131,-1700.351724665,-1709.834640673,-1574.578840777 +gdb_108955,CNC1=NC2C(O)C2O1,3.42386,1.25535,1.18669,1.4936,69.28,-0.2165,0.0484,0.265,1108.6031,0.136545,-455.133144,-455.124689,-455.123745,-455.166332,31.218,-1631.66145198,-1641.464397578,-1650.947313586,-1515.731046757 +gdb_6284,CC(O)CC(C)C#N,2.94235,1.21127,1.05892,4.8931,71.96,-0.279,0.038,0.317,1211.756,0.163615,-365.088524,-365.078903,-365.077959,-365.122994,34.448,-1792.4474555411,-1803.296458642,-1813.965994169,-1666.956323194 +gdb_34344,N#CC12CCC1C1OC21,2.92034,1.60483,1.31139,3.1074,72.46,-0.2792,0.0095,0.2886,978.3288,0.125034,-400.700767,-400.69365,-400.692706,-400.73226,27.956,-1645.963637108,-1655.7188920221,-1664.608812025,-1536.219215607 +gdb_30071,Cn1cncc1CC#N,3.14876,1.26061,1.00549,3.3333,74.89,-0.2352,0.0095,0.2447,1158.3703,0.126084,-396.980957,-396.972624,-396.971679,-397.014597,29.588,-1660.910273979,-1669.90185044,-1678.791142934,-1552.152924135 +gdb_60150,CC(C)CC1CC(=O)O1,3.95347,0.82445,0.73092,4.0822,79.66,-0.2733,0.0124,0.2858,1590.3033,0.18111,-424.268817,-424.259163,-424.258218,-424.3041,35.407,-2013.6632033111,-2026.2692316121,-2038.123504131,-1872.9217197371 +gdb_82323,OC1C2CC2CC11CO1,2.54052,1.7343,1.28666,0.9669,73.62,-0.2479,0.0675,0.3155,1023.4577,0.160271,-422.999676,-422.991911,-422.990967,-423.031644,31.202,-1845.1174234561,-1857.1317107701,-1867.800618788,-1715.666709319 +gdb_46502,N=C1COC2(CC2)CO1,3.78442,1.27029,1.0951,3.0266,74.02,-0.2532,0.019,0.2722,1127.0364,0.148666,-439.074581,-439.066742,-439.065798,-439.107076,30.396,-1743.5168137571,-1754.595485152,-1764.671397165,-1620.77417083 +gdb_22840,C1CC=CCC(=NO)C1,2.7422,1.29309,0.98521,0.76,83.79,-0.2331,0.0101,0.2432,1237.56,0.172337,-403.123884,-403.115356,-403.114412,-403.1571,33.17,-1910.788122833,-1923.212173524,-1934.474077547,-1775.3829757951 +gdb_23525,CN1C2C=CC1C2=NO,2.50446,1.61115,1.26255,0.0656,77.14,-0.2235,-0.0022,0.2213,1041.1546,0.135291,-417.893232,-417.88527,-417.884326,-417.925435,31.144,-1617.7903655351,-1627.9033005791,-1637.386216587,-1501.497887619 +gdb_106821,OCC12CC1(O)CCC2,2.38983,1.4588,1.08756,0.8871,78.37,-0.249,0.075,0.324,1182.3774,0.182676,-424.221882,-424.212783,-424.211839,-424.25536,35.317,-1984.2110683961,-1997.1653641921,-2009.02026422,-1842.3369310771 +gdb_114492,CCC1CC2OC(=O)C12,2.7453,1.31388,1.04491,4.1042,74.66,-0.2696,0.0081,0.2777,1200.1887,0.159465,-423.044276,-423.035935,-423.034991,-423.077741,31.268,-1873.1043248561,-1884.7571669861,-1895.426075004,-1744.5929916921 +gdb_132695,c1c(c(cnc1O)F)O,3.26832,1.3462,0.95347,0.9771,64.03,-0.2336,-0.0192,0.2144,1098.9407,0.090138,-497.916359,-497.909325,-497.908381,-497.947747,27.44,-1411.680641922,-1418.8210668331,-1425.931998821,-1321.501951041 +gdb_90399,CC1(C)C2CC(O)C12C,2.15,1.51553,1.29861,1.3239,86.42,-0.2412,0.0733,0.3146,1164.3021,0.204054,-388.269325,-388.259344,-388.2584,-388.303045,38.754,-2150.315210732,-2164.4937765871,-2177.534668625,-1995.4779924911 +gdb_103771,CCC1(C)CC11COC1,3.06208,1.06839,0.95033,1.9942,85.95,-0.2383,0.0662,0.3045,1367.9192,0.204352,-388.260971,-388.251101,-388.250156,-388.295593,36.969,-2145.073000546,-2159.3212199001,-2172.361484429,-1990.8017954231 +gdb_119792,CCCC1=NC2CC2O1,5.27465,0.84754,0.78331,0.9594,80.0,-0.2371,0.0252,0.2623,1527.27,0.171224,-403.159026,-403.150354,-403.14941,-403.193246,32.367,-1932.840044111,-1945.1737335061,-1956.435637529,-1798.064916109 +gdb_41299,C1OC23CC4CC2N4C13,3.67458,1.7505,1.643,0.8417,74.2,-0.2183,0.0604,0.2787,880.1923,0.150578,-401.829755,-401.823751,-401.822807,-401.859661,26.368,-1726.562148086,-1738.7929260051,-1748.868838018,-1602.45090803 +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_16188,OCC12COCC1N2,4.41102,1.57054,1.37628,1.5414,63.39,-0.2507,0.078,0.3287,920.7379,0.144016,-400.970975,-400.963679,-400.962735,-401.0028,27.498,-1582.3511672511,-1592.8813957801,-1602.364939297,-1468.315211699 +gdb_33645,N#CC12C3CC1N=CN23,3.42498,1.54084,1.44796,3.9407,70.19,-0.2738,-0.0416,0.2323,913.7869,0.103349,-395.694646,-395.688286,-395.687341,-395.725401,25.079,-1481.590164594,-1490.0427108241,-1497.746011308,-1384.393413057 +gdb_94076,OC1CCC(OC1)C#N,4.45173,0.9602,0.82815,4.1342,72.77,-0.2667,0.015,0.2818,1337.8355,0.148547,-439.10012,-439.091684,-439.09074,-439.133132,31.874,-1759.5427661081,-1770.24681463,-1780.322726643,-1637.124545334 +gdb_33605,C#CC12C3C1C1OC3C21,5.28668,1.27792,1.27315,0.8527,75.83,-0.2354,0.032,0.2674,988.768,0.112759,-383.37046,-383.364015,-383.363071,-383.401124,26.679,-1587.639813103,-1596.9288288301,-1605.225752828,-1484.3687744461 +gdb_11615,CC(O)C#CC1CO1,5.89365,0.80623,0.74856,2.6974,71.84,-0.2568,0.0128,0.2696,1493.9424,0.128071,-383.679575,-383.670598,-383.669654,-383.714921,30.984,-1548.4418359091,-1557.029296574,-1565.919844086,-1443.608927351 +gdb_1902,OC1C2CC1(O)C2,3.66332,3.02423,2.27602,1.9264,57.01,-0.2549,0.0727,0.3275,637.2812,0.125251,-345.600119,-345.593712,-345.592768,-345.629875,25.239,-1402.4305317531,-1411.741510295,-1420.039689311,-1303.21696629 +gdb_47938,C1COCOC(=O)CO1,2.4397,1.60566,1.10935,4.0574,65.01,-0.2559,-0.0073,0.2486,1079.2371,0.136892,-496.102055,-496.0941,-496.093155,-496.135051,29.47,-1636.3520817551,-1646.468781853,-1655.951070352,-1520.4053612981 +gdb_125725,Cc1nc(on1)N2CC2,4.89153,1.08512,0.93029,2.761,73.07,-0.2445,-0.0021,0.2423,1248.2359,0.124892,-434.050395,-434.042422,-434.041478,-434.083616,28.697,-1567.807391158,-1577.02424335,-1585.914163353,-1458.531091371 +gdb_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_20821,CCc1c[nH]nc1C,3.12534,1.78799,1.2477,1.9387,73.89,-0.2273,0.0316,0.2589,1007.6891,0.154852,-344.022064,-344.013682,-344.012737,-344.055458,30.289,-1738.81488882,-1749.5528228281,-1759.628734841,-1619.281954428 +gdb_69775,CC12CC1C1CC1(O)C2,3.04415,1.3431,1.2722,1.3408,81.7,-0.2419,0.0831,0.325,1116.0036,0.182793,-387.081173,-387.072817,-387.071873,-387.113373,34.143,-2032.590757278,-2046.0119197701,-2057.866819798,-1890.1706871291 +gdb_27709,C#Cc1c(nc(o1)O)N,2.94222,1.36064,0.93108,1.3393,73.29,-0.1913,-0.0029,0.1884,1154.3893,0.088806,-452.75122,-452.743049,-452.742104,-452.783686,30.743,-1392.685944492,-1399.11289167,-1406.223196149,-1303.044401315 +gdb_69666,CC12NC1C1=CCOC21,3.56757,1.4748,1.21547,2.2354,79.36,-0.2222,0.0009,0.2231,1055.3152,0.148046,-401.869971,-401.862387,-401.861443,-401.901777,29.809,-1751.7980500301,-1763.0373637291,-1773.113275742,-1628.879077074 +gdb_127120,Cn1nc(nn1)N(C)C,4.06838,1.12667,0.90036,2.3061,77.55,-0.2075,-0.0093,0.1981,1302.2642,0.148023,-431.431875,-431.422506,-431.421562,-431.466482,32.266,-1645.971794725,-1656.089122332,-1666.165034345,-1523.834070474 +gdb_79991,OC1C2C=CC1(O)C2O,2.18913,1.70223,1.58758,2.9007,68.26,-0.2332,0.0012,0.2345,957.7424,0.13533,-458.921015,-458.912995,-458.91205,-458.952824,32.299,-1659.4237051581,-1669.5002446801,-1678.982533179,-1542.9881551901 +gdb_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_121111,CCCC1COC(C)C1,4.73751,0.69225,0.64038,1.5881,89.89,-0.2366,0.0832,0.3198,1873.9209,0.228851,-389.514449,-389.504032,-389.503088,-389.550786,38.084,-2303.7901069341,-2319.4721843531,-2333.699068401,-2137.2241179741 +gdb_125992,CC1CN2N=CC(O)=C12,2.71052,1.53723,1.04127,4.2815,76.13,-0.205,0.0299,0.2349,1134.0829,0.137137,-417.984543,-417.976304,-417.97536,-418.017846,30.299,-1675.088839834,-1685.0279548851,-1694.510870893,-1559.4866218181 +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_115865,CC12CC1COC2CO,2.47522,1.40877,1.07299,2.6931,77.96,-0.2466,0.0838,0.3305,1198.306,0.183075,-424.221611,-424.212772,-424.211828,-424.254852,34.165,-1984.0410134571,-1997.158461593,-2009.0133616211,-1842.0181565051 +gdb_18237,CN=C1OCC2NC12,4.8119,1.63589,1.34147,3.2542,68.41,-0.237,0.0205,0.2575,927.3358,0.132002,-379.904123,-379.896913,-379.895969,-379.935859,26.516,-1528.4726170021,-1538.168258561,-1547.058806073,-1421.014210788 +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_131122,OC(C=O)C1=CC=NN1,3.84989,1.08545,0.97588,2.3233,68.26,-0.244,-0.0522,0.1918,1186.4615,0.113697,-453.96813,-453.960297,-453.959353,-454.001453,28.493,-1528.456301768,-1536.8724524761,-1545.169376474,-1425.981572032 +gdb_100494,CCC(C)C#CCC=O,4.49461,0.51554,0.49165,2.8687,90.12,-0.2445,-0.0262,0.2183,2271.8926,0.178811,-387.08315,-387.071907,-387.070963,-387.122048,38.396,-2033.8313425711,-2045.4408865801,-2057.295786608,-1895.6143277041 +gdb_13181,CC(C=O)C1CCC1,3.28914,1.39034,1.04899,2.7436,75.84,-0.2434,-0.0185,0.2249,1153.249,0.175852,-349.008917,-349.000036,-348.999092,-349.043158,31.912,-1891.097517922,-1903.3000579361,-1914.562589468,-1759.085312047 +gdb_30238,CC1CN2C=C(C)C=C12,4.4276,1.07943,0.91991,1.8221,89.37,-0.1912,0.0555,0.2468,1334.9637,0.171721,-366.026261,-366.017441,-366.016496,-366.060158,32.842,-1986.204664489,-1998.4461100611,-2009.707386575,-1851.482874752 +gdb_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_41326,C1CC23COC(C=C2)C13,2.92527,1.89421,1.71282,1.577,78.62,-0.2299,0.0068,0.2367,893.0399,0.162678,-385.836974,-385.830643,-385.829698,-385.867117,27.82,-1879.696306901,-1892.6110696301,-1903.279350139,-1749.3564125111 +gdb_75649,OC1C(=O)C2C3CC12O3,2.32093,1.6331,1.28,3.0701,69.17,-0.2482,-0.0744,0.1738,1009.96,0.112182,-457.800357,-457.792345,-457.791401,-457.833274,29.572,-1584.0523441501,-1592.3567982561,-1600.653722254,-1481.683035926 +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_17619,CN(C)C(=O)C1CO1,4.10142,1.40273,1.13836,4.576,67.41,-0.2419,0.0101,0.252,1064.1152,0.14052,-400.99275,-400.983673,-400.982729,-401.028077,30.526,-1596.015175726,-1605.427810726,-1614.911354243,-1484.176756692 +gdb_54452,CC(=O)C12CC1C1NC21,3.3367,1.3729,1.12046,3.7977,77.02,-0.2177,-0.0114,0.2063,1105.0562,0.146648,-401.884037,-401.875923,-401.874979,-401.916891,31.423,-1760.624591624,-1771.531325553,-1781.607237566,-1638.3632481001 +gdb_29400,Cc1c[nH]c(n1)OC=O,4.61509,0.93554,0.78338,4.1365,70.71,-0.2214,-0.0135,0.2079,1383.6082,0.112407,-454.010946,-454.002437,-454.001493,-454.045209,29.781,-1555.3237271121,-1563.315681736,-1571.612605734,-1453.438855836 +gdb_85218,CC1OC(=O)C1NC=O,2.48279,1.23127,0.9422,3.0877,66.81,-0.2733,-0.0073,0.266,1231.101,0.123456,-475.074928,-475.066065,-475.065121,-475.109947,30.946,-1607.4013265311,-1616.059695713,-1624.949615716,-1499.35745442 +gdb_43619,O=C1CC(N1)C#CC#N,6.22469,0.63597,0.6287,3.483,79.13,-0.2732,-0.06,0.2132,1670.2563,0.089159,-415.610956,-415.602734,-415.601789,-415.645017,28.819,-1441.344874879,-1447.7404466071,-1454.850751086,-1352.960232229 +gdb_29822,Cn1cc(ncc1=O)N,3.22034,1.39936,0.98266,4.5398,78.49,-0.1934,-0.0563,0.1371,1148.9083,0.125545,-434.121823,-434.113372,-434.112428,-434.156083,30.875,-1612.62910401,-1621.5460069,-1630.435926903,-1504.004786074 +gdb_105946,OCC12C3C1C1CC3C21,4.22015,1.25994,1.20471,1.4885,78.38,-0.2384,0.0686,0.3071,1089.8097,0.160569,-385.80943,-385.802095,-385.801151,-385.841335,29.521,-1862.4121990051,-1874.696942698,-1885.365850716,-1733.177975473 +gdb_41061,C1OC23CC4N5C2C5C134,3.34733,2.15893,1.9182,1.2749,69.88,-0.2323,0.0401,0.2723,776.1028,0.126349,-400.592268,-400.58658,-400.585635,-400.621883,24.613,-1577.879538117,-1588.5315033921,-1597.420795886,-1466.9566547141 +gdb_96746,CN=C(C#N)OCC#C,3.34851,0.86586,0.69386,3.1338,77.52,-0.2805,-0.053,0.2275,1543.5759,0.109407,-416.772391,-416.762662,-416.761717,-416.807861,33.26,-1542.3041703801,-1549.531191533,-1557.827488022,-1441.432726139 +gdb_123674,C1C2OC1C1=C2ON=N1,2.89457,1.56981,1.19127,3.5397,72.47,-0.2362,-0.069,0.1672,985.2559,0.089704,-452.695727,-452.688882,-452.687938,-452.727446,25.606,-1357.8635875551,-1365.1226116671,-1372.233543655,-1267.7532951551 +gdb_99596,CC1(CN1)C(CO)C#C,1.8863,1.5132,1.03478,3.371,80.86,-0.244,0.0464,0.2904,1233.6827,0.169353,-403.086607,-403.076888,-403.075944,-403.121019,36.763,-1887.3964698401,-1899.0731573121,-1910.335061335,-1752.741823566 +gdb_32522,CCc1c[nH]cc1OC,1.93579,1.61466,0.94111,2.3592,82.91,-0.1878,0.0541,0.242,1291.4121,0.171071,-403.177695,-403.168164,-403.16722,-403.212173,35.102,-1944.5550096321,-1956.3496687961,-1967.611572819,-1809.941778952 +gdb_69921,CC12NC1C1OC2C=C1,3.0877,1.78069,1.6587,1.7355,73.97,-0.2319,0.0154,0.2472,903.8201,0.149312,-401.901157,-401.894259,-401.893315,-401.931933,28.886,-1771.367545704,-1783.037330577,-1793.11324259,-1647.802238478 +gdb_53222,CC#CC1OC(=N)C=C1,4.17127,0.85557,0.78085,3.7415,83.15,-0.2501,-0.0314,0.2187,1485.2485,0.123797,-400.744515,-400.735773,-400.734828,-400.780038,30.808,-1673.41590084,-1682.151453629,-1691.040746123,-1566.200340609 +gdb_25627,CC#Cc1c(nc[nH]1)O,3.65423,0.96589,0.76763,2.5828,84.13,-0.1893,0.0041,0.1934,1434.3642,0.113215,-416.832391,-416.823661,-416.822716,-416.867334,30.96,-1579.95471038,-1587.8086130241,-1596.1049095131,-1478.7525688961 +gdb_62408,CC1(C#C)N2CC2C1=O,2.36716,1.59251,1.37675,2.0104,76.06,-0.2432,-0.0331,0.2101,1016.8233,0.121726,-400.67937,-400.670861,-400.669917,-400.712192,32.092,-1632.536827035,-1641.4185894211,-1650.308509424,-1523.6263649951 +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_777,c1(=O)[nH]nno1,10.15858,4.07493,2.90831,2.925,33.27,-0.2987,-0.059,0.2397,392.3951,0.038735,-353.321142,-353.31678,-353.315835,-353.348826,14.809,-686.090730204,-689.574032663,-693.128243639,-640.578129943 +gdb_129676,c1c(c(on1)NC=N)N,3.07377,1.31672,0.92638,5.4882,74.57,-0.212,-0.0091,0.2029,1192.4637,0.114213,-450.106495,-450.098239,-450.097295,-450.140013,29.896,-1454.406474714,-1462.556561606,-1470.853485604,-1351.693919067 +gdb_18467,OCC1C2NC(=O)C12,3.92312,1.51994,1.40716,3.0629,61.43,-0.2464,0.007,0.2534,909.4115,0.119215,-399.77883,-399.771495,-399.770551,-399.810938,27.054,-1462.1210703601,-1470.8497205501,-1479.147272057,-1361.633661627 +gdb_97636,CCC#CC(CO)C=O,2.95131,0.68416,0.579,3.232,83.02,-0.2419,-0.0251,0.2168,1924.3736,0.155689,-423.005582,-422.994551,-422.993607,-423.044824,37.049,-1848.8234916101,-1858.7883345301,-1869.457242548,-1723.9372779391 +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_77067,CC1(C)CC(C#N)C1O,3.04131,1.15986,1.02683,3.7217,79.91,-0.2761,0.0218,0.2979,1240.9145,0.169369,-403.161657,-403.151985,-403.151041,-403.195744,36.303,-1934.4910202901,-1946.1972006851,-1957.459104708,-1799.6324335911 +gdb_111348,OCC1C2NC2C11CC1,2.47519,1.41082,1.07074,2.5351,78.94,-0.2281,0.0693,0.2974,1183.6762,0.171146,-403.074501,-403.065893,-403.064949,-403.107845,33.253,-1879.799845886,-1892.1736958571,-1903.43559988,-1744.4750200001 +gdb_12821,CC12CCOCC1O2,3.56764,1.95448,1.55307,1.3134,67.27,-0.2495,0.0835,0.333,874.2386,0.1546,-384.934834,-384.927544,-384.9266,-384.96598,28.365,-1708.2765358261,-1719.6997096621,-1729.776249184,-1587.437127696 +gdb_77262,CC1C(OC=N)C1C#C,2.15551,1.33144,1.03289,3.0426,80.62,-0.2439,0.0182,0.2621,1234.187,0.144967,-401.895758,-401.886059,-401.885114,-401.930737,34.804,-1767.9796246131,-1777.891756777,-1787.967041281,-1647.051737714 +gdb_67401,CC12C3CC1CC23C#N,2.70566,1.52955,1.28103,4.5896,81.85,-0.2581,0.0232,0.2813,1052.4656,0.148741,-364.790526,-364.78272,-364.781776,-364.822644,30.377,-1838.6214502881,-1849.7220844981,-1859.797996511,-1716.1542838121 +gdb_123634,C1C2NC1C1=NON=C21,4.18765,1.63151,1.41876,3.762,66.92,-0.2622,-0.0371,0.2251,877.5576,0.104549,-432.763971,-432.758282,-432.757338,-432.793946,23.413,-1388.416373256,-1397.289350516,-1404.993278509,-1290.474141027 +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_26418,CC(O)CC1=COC=N1,4.45776,0.91971,0.78898,1.2781,73.05,-0.2348,0.0094,0.2443,1424.7648,0.147725,-439.119093,-439.110402,-439.109457,-439.153131,31.969,-1771.4484943651,-1781.9925280921,-1792.067812596,-1649.674097825 +gdb_1312,CC1(C)CCC1O,3.16662,2.52504,2.07045,1.2635,67.09,-0.2523,0.0773,0.3296,763.2153,0.170361,-310.915408,-310.907317,-310.906373,-310.946841,30.74,-1736.2678297891,-1748.07692166,-1758.747084696,-1611.6206970471 +gdb_104825,CCC1(CO)OCC1=O,1.97204,1.45893,1.21463,2.3484,71.69,-0.2526,-0.0304,0.2221,1161.5795,0.1567,-460.159819,-460.150149,-460.149205,-460.194582,34.901,-1808.9327444801,-1819.75099964,-1830.419907658,-1680.9798943261 +gdb_8959,C#CC#CC(=O)C#C,5.37693,0.93853,0.79906,3.4399,81.85,-0.2684,-0.1011,0.1673,1290.7685,0.057083,-342.916273,-342.908369,-342.907425,-342.94908,27.43,-1207.166673696,-1211.096762563,-1216.429334045,-1141.109428775 +gdb_24796,N=C1C=COC(=N1)C#C,3.63041,1.30246,0.95856,3.4634,78.97,-0.2415,-0.0654,0.1761,1132.264,0.089838,-415.596934,-415.589592,-415.588647,-415.628982,27.513,-1432.545943681,-1439.493723329,-1446.604027808,-1342.898125414 +gdb_43045,O=C1C2CC3C1CCN23,2.42252,2.23327,1.64333,2.2539,74.25,-0.2175,-0.0114,0.2061,885.0487,0.151479,-401.946727,-401.94032,-401.939375,-401.97732,26.72,-1799.9631308341,-1811.9410226261,-1822.01630713,-1676.2829894611 +gdb_9349,CCCOC(=O)CC,7.41522,0.77649,0.71846,1.885,72.95,-0.2646,0.0217,0.2862,1632.1555,0.174663,-386.192464,-386.18235,-386.181406,-386.229117,34.197,-1869.599059582,-1881.02725349,-1892.289785022,-1738.844381743 +gdb_90294,CC1CC2C(O)CC2=C1,3.064,1.24697,1.12504,1.1767,85.52,-0.2309,0.0154,0.2463,1198.1271,0.183146,-387.075066,-387.066635,-387.06569,-387.107936,33.554,-2028.758559815,-2042.1326591321,-2053.986931651,-1886.7589206961 +gdb_41038,C1CC23C4C2C2C4C32C1,3.39962,1.85479,1.51382,0.4961,82.33,-0.2139,0.0734,0.2873,923.6507,0.161288,-348.640062,-348.633561,-348.632617,-348.670517,28.003,-1892.808107456,-1905.6168211641,-1916.285729182,-1762.9200195461 +gdb_34208,N#CC12CN3CC(N1)C23,4.07606,1.43381,1.26063,4.2579,72.93,-0.2254,0.0021,0.2275,983.3236,0.126981,-396.861053,-396.854357,-396.853413,-396.892062,26.756,-1585.669434843,-1595.688243537,-1604.57816354,-1475.26110882 +gdb_44735,N=C1OC2CC(O1)C=C2,3.10533,1.76179,1.56062,4.7266,69.65,-0.2402,-0.024,0.2162,893.1363,0.127338,-437.898868,-437.892395,-437.891451,-437.929806,26.4,-1633.597944754,-1643.756687955,-1652.646607958,-1523.249232086 +gdb_125758,Cc1nc(on1)CCO,4.62722,0.82469,0.70916,2.5187,70.79,-0.2757,-0.0143,0.2614,1548.4039,0.135144,-455.156653,-455.147482,-455.146538,-455.191985,31.712,-1646.4135610611,-1655.767210215,-1665.250126223,-1531.828535134 +gdb_107107,OCC12CC1C(C2)C=O,3.85372,0.89445,0.82251,2.9073,76.94,-0.2487,-0.0237,0.225,1410.4731,0.158127,-422.998877,-422.989912,-422.988968,-423.033288,32.996,-1844.6160437651,-1855.877320279,-1866.546228297,-1716.6983341151 +gdb_63070,CC1(C)C2OC3CC3C12,3.1319,1.39729,1.33101,1.3212,81.59,-0.2306,0.0854,0.316,1089.672,0.182883,-387.054408,-387.046234,-387.04529,-387.086436,33.26,-2015.7954788931,-2029.3308480231,-2041.185748051,-1873.267477196 +gdb_98639,CNC(=O)C1CC(=O)C1,5.44488,0.7761,0.76724,5.0139,75.5,-0.2432,-0.016,0.2272,1513.4405,0.146214,-439.128249,-439.118777,-439.117832,-439.16407,33.308,-1777.193966769,-1787.247915967,-1797.323200471,-1656.538418776 +gdb_65154,OC1(CC1)C1CC(=N)O1,3.50585,1.15067,1.01618,2.9077,73.25,-0.2607,0.0264,0.2871,1199.8838,0.146715,-439.0667,-439.058181,-439.057237,-439.100174,32.491,-1738.5714153281,-1749.223380603,-1759.299292616,-1616.443103712 +gdb_11024,CC1=CCC2(C)OC12,4.21487,1.6637,1.39168,1.75,73.33,-0.2317,0.0129,0.2446,956.3828,0.15295,-347.809568,-347.80178,-347.800836,-347.841144,29.906,-1766.3468461951,-1777.4581480581,-1787.53468758,-1646.033290607 +gdb_56329,C(CCC(=O)N)CC=O,6.76697,0.45762,0.4399,4.2488,77.89,-0.2477,-0.0194,0.2283,2364.0009,0.168034,-440.336546,-440.325476,-440.324532,-440.375419,37.033,-1907.559589028,-1918.387884332,-1929.649788355,-1775.4482367311 +gdb_44468,O=C1CC2N3CC2(C3)N1,4.23518,1.37142,1.24752,2.393,72.97,-0.2389,0.011,0.2499,1006.5934,0.138931,-417.940416,-417.933869,-417.932925,-417.971172,27.402,-1647.3987501911,-1658.3996104701,-1667.882526478,-1530.1982667521 +gdb_19322,C#CC12CN1C1CC21,4.94352,1.72125,1.51803,1.6318,72.05,-0.2214,0.0163,0.2377,846.8849,0.118082,-325.398727,-325.392013,-325.391069,-325.429209,27.027,-1496.954722459,-1506.0743107561,-1514.371862263,-1395.9590314361 +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_73724,CC12OCCC3CC1C23,2.5603,1.89454,1.39263,1.307,81.36,-0.2217,0.0864,0.3081,1015.8361,0.184782,-387.067922,-387.060351,-387.059407,-387.0994,31.354,-2024.2756355191,-2038.1893925761,-2050.044292604,-1881.402503872 +gdb_35588,C#CC1=NCC(N1)C#N,3.50275,1.10076,0.95053,3.1102,75.9,-0.2511,-0.0438,0.2073,1202.5218,0.101596,-395.714184,-395.70617,-395.705226,-395.747193,29.264,-1493.850435436,-1501.26508178,-1508.969009773,-1398.068089185 +gdb_94138,CN1CCC1(C#C)C#C,1.91632,1.57052,1.31979,0.8356,84.74,-0.2236,0.0147,0.2382,1114.6819,0.14444,-364.710139,-364.700654,-364.69971,-364.743928,35.641,-1788.177884305,-1798.224930904,-1808.300842917,-1666.759285368 +gdb_117203,CCOC(=O)C1(CC1)C,3.38064,0.97517,0.81676,1.7825,80.79,-0.2631,0.0191,0.2822,1485.2565,0.180575,-424.263871,-424.253746,-424.252801,-424.299815,36.562,-2010.5595437971,-2022.870015359,-2034.724287878,-1870.232843672 +gdb_113836,COC1CC1C1CC1C,2.99104,0.99077,0.81474,1.0041,87.36,-0.2284,0.0854,0.3138,1501.6275,0.204376,-388.251658,-388.241612,-388.240668,-388.287098,37.237,-2139.2290092291,-2153.366786999,-2166.407679037,-1985.4711064681 +gdb_81545,CC1C2OC1C21CCO1,4.262,1.22225,1.08042,3.3846,75.99,-0.236,0.0758,0.3117,1165.1212,0.158514,-422.935155,-422.927214,-422.926269,-422.967603,30.856,-1804.6299152671,-1816.533760997,-1827.202041506,-1675.48040545 +gdb_25880,Cc1cc(c[nH]1)C(=O)N,4.26746,1.00869,0.82467,5.2621,78.7,-0.2109,0.0016,0.2124,1359.8986,0.137259,-418.090525,-418.081741,-418.080797,-418.124295,32.601,-1741.5934986721,-1751.1906213181,-1760.6735373261,-1626.2843273591 +gdb_15563,CC1CCC=C1C#C,3.28404,1.75242,1.19961,0.7059,83.19,-0.2235,-0.0144,0.2091,1016.5139,0.153576,-310.662737,-310.654668,-310.653724,-310.694951,30.746,-1810.884924979,-1821.8205243221,-1831.897063844,-1691.227743805 +gdb_19005,O=C1NC2C3OC2C13,5.55976,1.93276,1.69791,2.5124,57.08,-0.2407,-0.0009,0.2397,729.9449,0.096944,-398.554661,-398.549128,-398.548184,-398.584121,22.331,-1321.795625253,-1329.877941173,-1336.98950067,-1233.01753446 +gdb_70316,CC12CN1CC1NC1C2,2.96345,1.52201,1.24468,1.3055,81.3,-0.2172,0.0721,0.2893,1084.727,0.184899,-383.226276,-383.218433,-383.217489,-383.25811,32.172,-1962.769085866,-1976.5115329661,-1988.366432994,-1819.759157257 +gdb_97502,CC(O)C(=O)C#CCO,3.86934,0.66477,0.5914,3.0011,77.01,-0.2695,-0.0675,0.202,1829.0069,0.132276,-458.94087,-458.930411,-458.929467,-458.977983,35.78,-1671.8828963531,-1680.428941424,-1689.911857432,-1558.775654121 +gdb_76010,CC1C(C#C)C1(O)C#C,2.56176,1.23727,1.06203,0.8608,83.93,-0.2385,0.0182,0.2568,1201.9014,0.131241,-384.606946,-384.596895,-384.59595,-384.641506,36.999,-1735.6942865631,-1744.4976103241,-1753.979898823,-1621.4970611981 +gdb_30277,CC1CNC2=C1N=CO2,3.03834,1.62013,1.10867,2.3936,74.49,-0.1917,0.0165,0.2082,1069.5766,0.138915,-418.025694,-418.018279,-418.017335,-418.057707,28.465,-1700.911462693,-1711.3676451601,-1720.850561168,-1584.499758067 +gdb_21623,c1c(nc(=O)on1)N,3.98147,2.06772,1.36094,7.5337,56.7,-0.2659,-0.0816,0.1842,806.0977,0.072478,-430.729567,-430.722849,-430.721905,-430.760664,24.208,-1134.342371719,-1139.902728968,-1145.828296455,-1059.346261093 +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_82738,OC1C2CN3C2C=CC13,2.98837,1.94405,1.56775,1.9582,74.52,-0.213,0.0056,0.2185,889.7196,0.151062,-401.903497,-401.897046,-401.896102,-401.933818,27.724,-1772.835916764,-1784.78619816,-1794.862110173,-1648.985092943 +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_92980,CC1OC=NC1C1CO1,2.66608,1.58305,1.21411,1.9022,71.44,-0.2483,0.0188,0.2671,1058.5292,0.148362,-439.075828,-439.067714,-439.06677,-439.109113,30.103,-1744.29931748,-1755.2054239,-1765.281335913,-1622.052406663 +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_76025,NC1C(C#C)C1(N)C#N,2.64999,1.22115,1.07762,5.4423,77.93,-0.2412,0.0038,0.245,1163.5065,0.123226,-396.879101,-396.869629,-396.868685,-396.913038,34.992,-1596.994717275,-1605.271560985,-1614.161480988,-1488.423737604 +gdb_40355,C1CC1C12CC(C1)CO2,3.65205,1.27987,1.18408,1.413,81.92,-0.2324,0.0894,0.3218,1139.5675,0.184382,-387.057413,-387.049783,-387.048838,-387.089764,31.13,-2017.6811434381,-2031.5578774641,-2043.412149983,-1875.3558271481 +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_64716,CC1(CC#N)OC2CC12,3.90124,1.1161,1.05085,5.2192,75.64,-0.2518,0.0297,0.2814,1182.4453,0.146405,-401.925162,-401.916655,-401.915711,-401.958318,32.264,-1786.430899249,-1797.091022141,-1807.166934154,-1664.3590634431 +gdb_122723,CCCCCC#CC#C,9.01508,0.40137,0.38886,1.4534,103.11,-0.2392,-0.0077,0.2315,2757.9413,0.179545,-349.916426,-349.905422,-349.904478,-349.953775,38.802,-2065.886384818,-2077.6465309871,-2089.501431015,-1926.9533821821 +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_72370,OC12CC=CC1CC2=O,2.77169,1.62228,1.31352,2.1528,73.45,-0.245,-0.0288,0.2162,997.2767,0.135387,-421.84101,-421.83302,-421.832076,-421.873654,30.534,-1745.8957003761,-1755.9916926771,-1765.474608685,-1630.2401440951 +gdb_105824,OCC12C(O)C1C1CN21,2.62587,1.47548,1.16701,2.1776,71.74,-0.2196,0.061,0.2806,1091.9145,0.146877,-438.974195,-438.965772,-438.964828,-439.007077,32.505,-1680.5236952831,-1691.235901422,-1701.311813435,-1558.023898339 +gdb_126074,CC1OC1C1=NNN=C1,3.99689,1.11806,1.00589,1.6535,71.29,-0.2537,-0.0134,0.2403,1184.5431,0.125964,-434.050453,-434.042684,-434.04174,-434.08352,28.376,-1567.84378668,-1577.188650708,-1586.078570711,-1458.4708505071 +gdb_54621,NC(=O)C1=CC(=N)OC1,4.15796,1.05242,0.84484,5.1313,73.61,-0.2558,-0.0673,0.1885,1274.9968,0.113412,-453.999928,-453.99168,-453.990735,-454.033402,29.992,-1548.4098329501,-1556.565567423,-1564.861863912,-1446.029857073 +gdb_5167,c1cc(oc1)CC=O,6.09023,1.18139,1.09225,2.5002,65.27,-0.2238,-0.0281,0.1957,1049.5223,0.106848,-382.57717,-382.569956,-382.569011,-382.610145,25.332,-1484.5243966781,-1492.4410502221,-1500.144978215,-1391.5746260531 +gdb_25062,N=C1NC=C(CC#N)O1,5.98515,0.90979,0.79359,0.5536,69.98,-0.2065,0.0118,0.2183,1329.2235,0.101433,-432.90371,-432.895525,-432.894581,-432.937288,29.224,-1476.103853407,-1483.4105682031,-1491.114496196,-1380.422536105 +gdb_74076,CC1=CC(=O)C2(C)CN12,2.71337,1.57108,1.14659,3.3257,79.95,-0.2353,-0.0443,0.191,1104.7272,0.146955,-401.971824,-401.963281,-401.962336,-402.004713,32.145,-1815.7117242071,-1826.349256775,-1836.424541279,-1693.472343498 +gdb_24357,c1c2c(co1)OCCO2,3.58905,1.62256,1.15247,2.0776,67.15,-0.2059,0.0249,0.2307,992.4418,0.115337,-457.771,-457.764467,-457.763523,-457.801906,26.007,-1565.6305624371,-1574.8631023541,-1583.1600263521,-1461.999333614 +gdb_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_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_28102,Cc1cc2c([nH]1)C=CC2,4.8964,1.21005,0.98205,1.5589,89.85,-0.1693,0.0053,0.1746,1202.15,0.149747,-364.864234,-364.856479,-364.855535,-364.896255,30.421,-1884.8738836601,-1896.006520829,-1906.082432842,-1762.3458488111 +gdb_82903,CN1C2CC3OC2CC13,3.08069,1.8787,1.59871,1.3925,77.36,-0.2052,0.0917,0.2968,920.4272,0.174976,-403.121996,-403.115443,-403.114499,-403.152539,28.249,-1909.603385841,-1923.2667668071,-1934.52867083,-1772.520907246 +gdb_53500,CC#CCN(C)C(=O)N,3.44413,0.75827,0.69057,3.6568,82.2,-0.2333,0.0466,0.28,1692.5604,0.157497,-419.218501,-419.207538,-419.206593,-419.256682,37.327,-1821.5569705421,-1831.5638565651,-1842.232137074,-1695.6447796561 +gdb_98196,CNC(=O)C(C)(O)CO,2.8417,1.02078,0.96384,2.9529,72.71,-0.2377,0.036,0.2738,1348.7894,0.168321,-477.45538,-477.444441,-477.443496,-477.491597,38.952,-1845.453140771,-1856.363012245,-1867.624288759,-1711.4191008981 +gdb_86338,CC1CC(O)C1N1CC1,1.98584,1.69292,1.02609,1.9322,82.34,-0.2357,0.0762,0.3119,1227.2917,0.193987,-404.305829,-404.296584,-404.29564,-404.339804,35.479,-2024.6176279241,-2038.36886015,-2050.816756183,-1876.3177984451 +gdb_21551,C1Cn2c1c(nn2)N,4.30024,2.0528,1.4179,4.7079,65.4,-0.2062,0.0137,0.2198,832.1955,0.110094,-374.858463,-374.851887,-374.850943,-374.889211,24.505,-1339.288066137,-1347.603815405,-1355.308370907,-1244.220452637 +gdb_43768,O=C1CC2(NC12)C1CO1,4.98496,1.03446,0.97684,3.6709,70.36,-0.2404,-0.0214,0.219,1191.8052,0.123753,-437.826653,-437.818977,-437.818033,-437.859249,28.937,-1588.2823823191,-1597.686232193,-1606.576152196,-1478.974079573 +gdb_104396,CC1OCCC1(C)CO,2.30915,1.39859,1.13949,1.1141,80.5,-0.2388,0.0678,0.3066,1209.7475,0.204901,-425.434007,-425.42385,-425.422906,-425.469147,37.903,-2116.9787951071,-2131.0462918691,-2144.087183907,-1962.7766159741 +gdb_74104,CC1=CC(=O)C2CC2N1,2.49445,1.63097,1.08133,5.6832,80.89,-0.2051,-0.0203,0.1848,1123.9016,0.148954,-401.982177,-401.974068,-401.973124,-402.014726,31.403,-1822.208324884,-1833.118196358,-1843.194108371,-1699.755591115 +gdb_7215,CC#CC([NH3+])C([O-])=O,3.77064,1.14458,0.9231,5.1819,66.16,-0.2483,0.0145,0.2628,1230.7044,0.11769,-399.804601,-399.795559,-399.794615,-399.840104,30.66,-1478.2926047991,-1485.9500971261,-1494.247648633,-1379.935589121 +gdb_22311,CC1CC(CCO1)=NO,3.23094,1.08539,0.86708,0.37,79.74,-0.2363,0.0099,0.2462,1350.4379,0.171073,-440.263135,-440.254265,-440.253321,-440.296547,34.077,-1861.4935258291,-1873.702340933,-1884.9642449561,-1725.9553468831 +gdb_14704,CCOC=NCC#C,3.88288,0.98621,0.8465,2.7477,73.69,-0.2474,0.0242,0.2716,1369.1548,0.139204,-363.822023,-363.812689,-363.811745,-363.856992,32.361,-1625.558299446,-1634.810292142,-1644.293835659,-1513.751255862 +gdb_129284,N=C1ON=CC(=N)N=C1,3.35264,1.50565,1.12477,0.9691,73.3,-0.2792,-0.1041,0.1751,1011.9182,0.089465,-448.872314,-448.864975,-448.864031,-448.904778,26.857,-1307.798409499,-1314.746816656,-1321.857748644,-1217.795421138 +gdb_20263,C1C2C3C4CC2C1C34,3.90224,2.71516,2.41439,0.0648,73.14,-0.2541,0.1018,0.3559,682.1979,0.158803,-310.658685,-310.653613,-310.652669,-310.687383,23.03,-1808.342258511,-1821.1585023271,-1831.235041849,-1686.4787556931 +gdb_94875,CC1CCC23CCC12O3,2.52624,1.77756,1.40019,2.0039,80.83,-0.2394,0.0805,0.3199,1032.772,0.183867,-387.065354,-387.057471,-387.056527,-387.097204,32.132,-2022.6641924071,-2036.3821666561,-2048.237066684,-1880.024494108 +gdb_13721,CCOCC1CC1O,5.59039,0.84475,0.79264,1.0515,73.02,-0.2429,0.0798,0.3227,1491.5474,0.175065,-386.112068,-386.102552,-386.101608,-386.147336,33.624,-1819.1498460181,-1830.953290308,-1842.21582184,-1687.526068214 +gdb_129161,N=C1NC(=NO1)C1CN1,5.66928,0.99376,0.89943,2.8445,69.98,-0.2282,-0.008,0.2203,1250.1127,0.114342,-450.089868,-450.082219,-450.081275,-450.122719,28.304,-1443.972882571,-1452.503867426,-1460.800791424,-1340.841778421 +gdb_85738,CC1CC(C#C)C2OC12,3.36404,1.19011,1.02089,2.0454,80.95,-0.252,0.0529,0.3049,1219.0239,0.158758,-385.855249,-385.846753,-385.845808,-385.888252,32.878,-1891.1640338761,-1902.7202396201,-1913.388520129,-1762.6188152261 +gdb_6228,CC1(C)C(O)C1(C)O,2.13071,2.08087,1.59647,2.0718,71.5,-0.2293,0.0656,0.295,961.2033,0.173201,-386.126735,-386.116773,-386.115829,-386.160164,37.142,-1828.3535205211,-1839.8770957971,-1851.139627329,-1695.5757536661 +gdb_58082,CC(O)C(O)(C#N)C#N,1.90091,1.48263,1.30473,3.4271,66.11,-0.3082,-0.0363,0.2719,1079.0965,0.109381,-453.949692,-453.939888,-453.938943,-453.984085,34.817,-1516.8862908261,-1524.065621295,-1532.361917784,-1415.08299572 +gdb_122280,C1CC1(C=O)OCCO,2.51612,1.10019,0.84486,2.76,73.61,-0.249,-0.0267,0.2222,1380.4728,0.156588,-460.142577,-460.132921,-460.131977,-460.178349,34.766,-1798.1132343021,-1808.940274588,-1819.609182606,-1670.7935407291 +gdb_13165,CC(C#C)C1CCC1,3.47239,1.40646,1.0592,0.6502,80.85,-0.2556,0.0568,0.3124,1148.5006,0.175981,-311.831084,-311.822275,-311.821331,-311.86441,33.047,-1916.181562688,-1928.429910859,-1939.692442391,-1783.8512097501 +gdb_62544,CC1(O)C(OC1=O)C#N,2.53274,1.42203,1.1751,4.6057,62.8,-0.2856,-0.0257,0.2599,1058.2631,0.098397,-473.847936,-473.839038,-473.838094,-473.881796,31.088,-1465.3044235171,-1472.1637243961,-1479.8676523891,-1369.904230247 +gdb_46564,N=C1OCC23CN(C2)C13,3.17401,1.73277,1.36798,4.0319,74.21,-0.238,0.0073,0.2453,947.4161,0.138693,-417.906531,-417.899936,-417.898992,-417.937364,27.023,-1626.135607726,-1637.106347573,-1646.589263581,-1508.98344248 +gdb_111657,CCN1C2CCC(=O)C12,2.18724,1.59279,1.22713,2.8819,79.29,-0.2272,-0.0217,0.2055,1123.2532,0.171337,-403.151729,-403.143159,-403.142215,-403.185437,32.446,-1928.261110938,-1940.6588062511,-1951.920710274,-1793.164698328 +gdb_415,CCC1(C)CO1,5.34711,2.88729,2.39735,1.7595,56.33,-0.2587,0.0877,0.3465,616.3779,0.141536,-271.623066,-271.616004,-271.61506,-271.653614,25.512,-1457.011264573,-1466.799777464,-1475.691579994,-1354.306866543 +gdb_78311,OC1C2C1C1(O)CC2C1,2.98809,1.43913,1.19851,2.5805,74.53,-0.2413,0.0747,0.316,1075.1171,0.160256,-422.975168,-422.967634,-422.96669,-423.006519,31.642,-1829.7384328841,-1841.897674777,-1852.5665827951,-1699.9005456941 +gdb_19096,C1C2C3CN4C1C2C34,3.6321,2.80014,2.78327,1.6181,69.65,-0.2046,0.0786,0.2832,647.3316,0.146011,-326.633713,-326.62869,-326.627745,-326.662366,22.449,-1644.067932419,-1656.0257439231,-1665.508659931,-1528.5535656631 +gdb_19619,C1CC11C2C3CC1C23,4.51884,1.968,1.80971,0.3536,75.2,-0.2374,0.0989,0.3362,805.2908,0.155408,-310.597321,-310.591091,-310.590147,-310.627233,26.258,-1769.8357962351,-1781.9253846291,-1792.001924151,-1648.734089343 +gdb_112120,CCC1N=COCC1C,2.7005,1.26321,1.01533,1.9765,82.76,-0.2442,0.0243,0.2684,1277.3094,0.195191,-404.373087,-404.363824,-404.362879,-404.40696,34.91,-2066.822628246,-2080.5625653101,-2093.009833834,-1918.458792849 +gdb_29466,c1c(c2c(o1)[nH]cn2)N,3.3596,1.70119,1.13075,2.0875,69.03,-0.1869,0.0275,0.2144,989.0926,0.104421,-432.888327,-432.881349,-432.880405,-432.91941,27.438,-1466.45088246,-1474.515000619,-1482.218928612,-1369.203930203 +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_55790,[O-]C(=O)CC1=CC[NH2+]C1,3.91075,0.91396,0.90005,5.0224,75.13,-0.2252,-0.004,0.2212,1347.7258,0.148498,-439.119944,-439.111359,-439.110415,-439.154368,31.288,-1771.982504524,-1782.593054205,-1792.668966218,-1650.450326458 +gdb_73756,CC1=C(C#N)C2CN2C1,2.53779,1.55291,1.04467,3.7076,81.52,-0.2379,-0.0448,0.1931,1132.7061,0.136866,-380.877509,-380.869482,-380.868538,-380.910083,30.203,-1744.599894291,-1754.6726687591,-1764.155584767,-1628.796245886 +gdb_72513,OC12CCC(C=C1)C=C2,2.71814,1.71096,1.70572,1.2076,78.23,-0.232,0.005,0.2371,930.5968,0.161523,-385.901355,-385.894219,-385.893275,-385.93209,30.724,-1920.0959638301,-1932.505581814,-1943.174489832,-1790.1275547681 +gdb_45280,O=C1CC2NC3CNC123,2.83214,1.74073,1.26441,4.2313,73.32,-0.2118,-0.0254,0.1864,991.2391,0.137451,-417.94929,-417.942098,-417.941154,-417.980924,28.569,-1652.9672650571,-1663.563382031,-1673.046298039,-1536.31773452 +gdb_14833,CNC1COC1=NC,2.96042,1.67054,1.13493,2.3371,71.61,-0.2278,0.0278,0.2556,1079.1663,0.153499,-381.097433,-381.088578,-381.087633,-381.131407,30.678,-1649.4337618781,-1659.87425662,-1669.950168633,-1530.008759034 +gdb_53645,CC#CCCC(C)(C)O,3.93241,0.58633,0.57406,1.4106,91.77,-0.2369,0.0617,0.2986,2078.2023,0.201531,-388.281004,-388.269146,-388.268202,-388.31954,42.093,-2157.6438883431,-2170.6446198051,-2183.685511843,-2005.8287534461 +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_29001,c1c(c(ncn1)O)C#N,3.08027,1.56793,1.03904,3.3943,70.11,-0.2831,-0.0758,0.2073,1027.685,0.08058,-431.745658,-431.738851,-431.737907,-431.777151,25.091,-1377.267420853,-1383.6617375631,-1390.179673546,-1293.648709058 +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_85325,CC1OC(=O)N2CCC12,2.35487,1.89114,1.22117,5.1005,71.26,-0.2524,0.0381,0.2905,1038.4893,0.149626,-439.119408,-439.111713,-439.110769,-439.151854,29.283,-1771.6461597001,-1782.815192391,-1792.891104404,-1648.872768832 +gdb_45938,N=C1NCC(=O)C11CO1,2.3103,1.99642,1.16053,4.2547,68.31,-0.2423,-0.0536,0.1887,1005.8211,0.11257,-453.945539,-453.937591,-453.936647,-453.978517,29.167,-1514.280245949,-1522.624233122,-1530.92115712,-1411.589025608 +gdb_65845,CC1(COC(=O)O1)C#N,2.79331,1.32533,1.22928,5.2252,62.13,-0.3124,-0.0131,0.2993,1050.4398,0.100464,-473.88259,-473.874592,-473.873648,-473.91562,28.608,-1487.0501204031,-1494.4741793821,-1502.1781073751,-1391.1290946631 +gdb_40713,C1CC1C1CC2(CO2)C1,5.38331,0.80592,0.76754,1.8595,83.85,-0.2552,0.0722,0.3274,1536.8397,0.182368,-387.044769,-387.036238,-387.035294,-387.078464,33.04,-2009.746919642,-2023.0582680591,-2034.913168087,-1868.2649754481 +gdb_24769,c1c2n(cn1)C(=O)C=C2,3.50803,1.78819,1.18443,2.9032,74.03,-0.237,-0.0958,0.1412,934.8823,0.092805,-415.677459,-415.67133,-415.670385,-415.708078,23.718,-1483.0761059061,-1490.785053971,-1497.89535845,-1392.5315772781 +gdb_18939,C1C2CC3OC2OC13,3.24684,3.21224,2.48318,2.1922,61.62,-0.2545,0.0935,0.348,644.393,0.135116,-383.72931,-383.72442,-383.723476,-383.758011,21.633,-1579.6509960241,-1590.8030859721,-1599.693633484,-1470.6482901611 +gdb_94383,OC1CCC11OC2CC12,2.92382,1.57407,1.28564,2.2613,74.62,-0.241,0.0648,0.3057,1037.1976,0.159383,-422.970642,-422.962905,-422.96196,-423.002654,31.193,-1826.8983271501,-1838.930184716,-1849.598465225,-1697.4752234091 +gdb_19038,O=C1NC2CC3C2C13,4.24033,2.19189,1.8817,3.9927,63.88,-0.2345,0.0233,0.2578,730.2724,0.122245,-362.671977,-362.666324,-362.66538,-362.701507,23.354,-1531.745703946,-1541.530451783,-1549.82800329,-1429.896600683 +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_53877,CC(=O)C(=O)OCC=O,4.1474,0.842,0.74951,1.586,63.8,-0.2652,-0.0839,0.1813,1464.8878,0.107803,-494.944292,-494.934488,-494.933544,-494.981128,32.293,-1537.6969993021,-1544.876329771,-1553.173253769,-1437.5308751771 +gdb_79211,CC1C2C3N2CC13C#N,2.5988,1.64529,1.28405,3.06,76.39,-0.2603,0.0071,0.2674,1017.4944,0.136955,-380.819672,-380.81211,-380.811166,-380.851596,29.356,-1708.3066562581,-1718.6712224111,-1728.154138419,-1592.095127003 +gdb_68862,CC12CN3CC3C1(C)N2,2.40174,1.80221,1.36768,3.0331,81.71,-0.2208,0.0731,0.2939,1046.0869,0.18347,-383.236528,-383.228163,-383.227219,-383.268728,33.542,-1969.2023081341,-1982.6171955361,-1994.472095564,-1826.422047819 +gdb_27029,C#Cc1c(oc(=O)o1)N,3.00993,1.37605,0.94524,5.4257,68.58,-0.2124,-0.016,0.1964,1125.4041,0.076386,-472.638757,-472.630857,-472.629913,-472.671193,29.17,-1334.38533832,-1340.093787693,-1346.611723676,-1251.462534006 +gdb_120834,OCCC1CC1NC=O,2.4807,0.89479,0.73271,4.1197,76.67,-0.2464,0.0278,0.2742,1571.4888,0.169838,-440.287207,-440.277087,-440.276142,-440.323827,35.592,-1876.5989224771,-1888.0233513311,-1899.284627845,-1743.073792403 +gdb_83787,CC1C2CCC3CC3C12,2.21273,1.67102,1.42313,0.2293,87.88,-0.2346,0.0723,0.3068,1090.1127,0.20918,-351.137176,-351.129059,-351.128114,-351.169269,33.413,-2204.0663766541,-2219.4152467941,-2232.455511323,-2048.464224942 +gdb_66179,C1CC(C1)(COC=O)O,4.00554,0.87888,0.84489,3.3837,73.11,-0.2707,0.0038,0.2745,1413.2621,0.157529,-460.173078,-460.163727,-460.162782,-460.208489,33.801,-1817.252886311,-1828.271316842,-1838.939597351,-1689.706661989 +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_36078,N#CCC12C3CC1CN23,3.73086,1.23539,1.14731,4.2059,75.49,-0.2512,0.0302,0.2814,1098.6527,0.137502,-380.818251,-380.810811,-380.809867,-380.850758,28.398,-1707.414965969,-1717.8560882201,-1727.339004228,-1591.569274461 +gdb_9731,C1CCC(C1)(C#N)N,2.7443,1.90006,1.61646,2.8433,70.9,-0.2663,0.029,0.2954,901.9288,0.156072,-344.01249,-344.004427,-344.003483,-344.045219,29.981,-1732.807117654,-1743.7452270331,-1753.821766555,-1612.856889777 +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_60259,CC(O)CC1OCC1O,2.99529,1.00169,0.83179,4.2661,75.45,-0.2438,0.0514,0.2952,1437.7812,0.180991,-461.340987,-461.331092,-461.330148,-461.376233,36.366,-1922.2746750781,-1934.728846201,-1946.583746229,-1781.253949999 +gdb_111952,CC1C=CC(CO)C1=O,2.91363,1.17219,0.93081,1.7084,77.28,-0.2409,-0.0189,0.222,1289.9597,0.158121,-423.053518,-423.044221,-423.043276,-423.08818,33.877,-1878.9037630341,-1889.9567065601,-1900.624987069,-1751.1435581431 +gdb_75887,CC1(O)CCC(=O)C1O,2.32115,1.57433,1.19737,1.4758,70.61,-0.252,-0.0306,0.2214,1089.0138,0.157456,-460.197619,-460.18848,-460.187536,-460.230974,35.14,-1832.6525846801,-1843.8040471191,-1854.472955137,-1703.816201854 +gdb_109405,CC12OC1C(=O)C2CO,2.46736,1.43001,1.06198,3.5778,68.71,-0.249,-0.0386,0.2103,1149.0944,0.133636,-458.934934,-458.92608,-458.925136,-458.968631,32.417,-1668.1580029291,-1677.7111999451,-1687.1941159531,-1552.907189953 +gdb_97121,CN=C1OCC1N(C)C,2.85262,1.15731,0.86624,1.9457,83.2,-0.2202,0.0267,0.2469,1392.9312,0.181111,-420.382112,-420.372027,-420.371083,-420.41749,35.81,-1923.881725627,-1936.21667004,-1948.071570068,-1782.839665242 +gdb_128286,Cc1cc(nn1C)NC,3.43874,1.08941,0.84801,1.7949,85.4,-0.1818,0.0355,0.2174,1405.0392,0.171201,-399.354255,-399.344257,-399.343313,-399.389675,35.282,-1894.472888833,-1905.973873785,-1917.235777808,-1760.090581465 +gdb_106409,COC12CC(C1)C2(C)O,2.47438,1.39947,1.30345,1.4561,79.25,-0.2455,0.0766,0.3221,1135.9529,0.180876,-424.16754,-424.158215,-424.15727,-424.201237,35.854,-1950.110974318,-1962.92345308,-1974.777725599,-1808.3742614701 +gdb_35947,C#CC1COCOC=N1,3.53598,1.22091,0.9509,1.5933,72.45,-0.2548,0.0047,0.2596,1182.4859,0.124628,-437.840538,-437.832546,-437.831602,-437.873464,29.836,-1596.9953447841,-1606.200901814,-1615.090821817,-1487.894120008 +gdb_97858,CCC#CC1CCCO1,3.67885,0.71123,0.69218,1.6166,88.14,-0.2386,0.0449,0.2835,1776.4303,0.18267,-387.074775,-387.06495,-387.064006,-387.113328,34.574,-2028.5759546961,-2041.0753064671,-2052.930206495,-1890.1424492241 +gdb_18869,CC1C2C3CCC1C23,3.03838,2.34284,1.99077,0.1992,76.84,-0.2477,0.0881,0.3358,813.9754,0.180008,-311.855906,-311.849169,-311.848225,-311.886289,27.925,-1931.757591086,-1945.3061379051,-1956.568669437,-1797.580479161 +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_88862,CC1CC1C1OCCO1,3.50367,1.06062,0.90125,0.8212,79.55,-0.2514,0.0921,0.3434,1362.5036,0.182716,-424.215313,-424.206186,-424.205242,-424.250465,33.157,-1980.0889617751,-1993.0256873191,-2004.880587347,-1839.2652745221 +gdb_48230,C#CC(=O)N(C=N)C=O,2.7916,1.37979,0.92339,0.8235,70.58,-0.2668,-0.0734,0.1934,1160.1416,0.086795,-452.744615,-452.735663,-452.734719,-452.779498,30.515,-1388.541247547,-1394.478110196,-1401.589042184,-1300.416393623 +gdb_123964,C1c2c([nH]nn2)NC=N1,3.86137,1.64405,1.16337,5.5135,68.57,-0.2149,-0.0094,0.2054,959.1923,0.105275,-429.048502,-429.041905,-429.040961,-429.079567,25.425,-1406.087026696,-1414.389598275,-1422.093526268,-1308.468589111 +gdb_19374,OCC12CN1C1CC21,3.95619,1.84238,1.58672,1.717,66.91,-0.2256,0.0645,0.2901,852.6699,0.142572,-363.766442,-363.75939,-363.758446,-363.797604,27.872,-1590.680721717,-1601.3646899511,-1610.848233468,-1476.48475137 +gdb_119813,CCOC1=NCC(=N)N1,5.75815,0.83125,0.73638,3.5681,76.88,-0.2247,0.0175,0.2422,1534.7805,0.148167,-435.301957,-435.292914,-435.29197,-435.336592,32.48,-1725.3221903021,-1735.644713352,-1745.720625365,-1603.562226469 +gdb_63787,CC1(C)OC2C1NC2=N,3.41768,1.28364,1.22636,4.1157,77.49,-0.2327,0.0207,0.2533,1110.2704,0.15857,-419.183046,-419.174467,-419.173523,-419.215819,33.351,-1799.3086389471,-1810.811506426,-1821.480414444,-1670.002879389 +gdb_110970,CCC1C2CC1(C)C2C,2.24712,1.21742,1.06896,0.23,93.98,-0.2807,0.095,0.3756,1360.6714,0.228433,-352.319939,-352.309938,-352.308994,-352.35456,38.485,-2318.409184107,-2334.3529327791,-2348.579816827,-2151.022413375 +gdb_23104,ON=C1CNCC1C#N,2.05606,1.5432,0.92642,4.1141,72.5,-0.2494,-0.0157,0.2337,1203.7695,0.125505,-434.033906,-434.025551,-434.024607,-434.067419,30.644,-1557.460395257,-1566.4375390111,-1575.327459014,-1448.367328098 +gdb_101556,CCN(C)CC(=O)C=O,2.31505,1.12005,0.858,1.881,79.7,-0.2225,-0.0876,0.1349,1405.9313,0.167481,-440.284273,-440.273641,-440.272697,-440.321183,36.636,-1874.757811071,-1885.8609553171,-1897.12285934,-1741.4146586071 +gdb_107588,CCC12OC1COC2=O,2.73973,1.59437,1.1488,4.0626,68.01,-0.2602,-0.0101,0.2501,1076.0916,0.135689,-458.99006,-458.981924,-458.98098,-459.02292,30.199,-1702.7500640631,-1712.753812541,-1722.236728549,-1586.9740260541 +gdb_39878,C1CC11C2CC3CN2C13,3.83489,1.52611,1.40627,1.5057,82.87,-0.2228,0.0869,0.3097,998.5754,0.17408,-365.939761,-365.93311,-365.932166,-365.970426,28.563,-1931.925135989,-1945.5276485821,-1956.789552605,-1795.175237164 +gdb_123465,C(C1CO1)C1=NNN=N1,5.16446,0.91084,0.88221,3.0763,66.34,-0.2707,-0.029,0.2417,1300.0422,0.114205,-450.084744,-450.077173,-450.076229,-450.118717,26.654,-1440.757526455,-1449.3374570121,-1457.6343810101,-1338.330487403 +gdb_45145,O=C1CC2CC3(CC3)N12,2.86737,1.65092,1.22308,3.4407,76.23,-0.2314,-0.003,0.2284,1038.4599,0.148019,-401.924016,-401.916472,-401.915528,-401.956078,29.801,-1785.7117739351,-1796.976187994,-1807.052100007,-1662.953443283 +gdb_75553,CC1=CCCOC1C#C,2.48457,1.47381,1.01384,1.4671,84.27,-0.2422,0.0172,0.2594,1202.9717,0.158364,-385.862251,-385.853418,-385.852474,-385.895631,33.733,-1895.5578518941,-1906.902587105,-1917.571495123,-1767.249204137 +gdb_106116,CNC12C3OC1C(O)C23,2.63617,1.4842,1.20741,1.5583,71.81,-0.2213,0.0699,0.2912,1090.0883,0.147313,-438.991613,-438.983399,-438.982455,-439.02441,31.561,-1691.453647045,-1702.297002565,-1712.372914578,-1568.900511836 +gdb_104734,CCC1(CO)CC1(C)C,1.92406,1.35665,1.01497,1.3156,89.35,-0.2554,0.071,0.3264,1355.6073,0.226226,-389.482053,-389.470661,-389.469717,-389.518381,42.242,-2283.4613253701,-2298.5315815141,-2312.758465562,-2116.889688829 +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_95895,CN1CCCC(=C1)C=O,3.12112,1.11095,0.84587,6.0415,90.3,-0.2002,-0.0167,0.1835,1367.7276,0.172302,-403.18776,-403.178874,-403.17793,-403.221552,32.784,-1950.8708877171,-1963.0702901861,-1974.332194209,-1815.827185863 +gdb_98726,OCC(=O)C1CC1C#N,2.86591,1.08371,0.90841,5.6939,71.18,-0.2785,-0.0478,0.2307,1282.7158,0.122925,-437.898999,-437.890079,-437.889135,-437.933472,31.774,-1633.6801484331,-1642.303377111,-1651.193297114,-1525.54968008 +gdb_42936,O=C1C2OC2C1CC#C,3.21366,1.23353,0.98091,2.9642,70.7,-0.2454,-0.0344,0.211,1164.428,0.110012,-420.557078,-420.548847,-420.547903,-420.590573,30.17,-1568.068434902,-1576.236092046,-1584.533016044,-1466.317850552 +gdb_115577,OCC1NCC1(O)C=O,2.70965,1.16892,1.03745,1.6136,68.44,-0.2396,-0.0395,0.2001,1204.4495,0.145946,-476.191527,-476.182093,-476.181149,-476.226379,33.966,-1680.2256285081,-1690.302795539,-1700.378707552,-1558.706000622 +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_50515,O=CC1OCC(C=O)=C1,4.2275,0.92233,0.80193,0.8521,72.6,-0.2521,-0.0815,0.1706,1347.9916,0.110426,-457.779086,-457.770626,-457.769682,-457.813421,29.088,-1570.7046002111,-1578.727930285,-1587.024854283,-1469.225099749 +gdb_57119,CC(=O)C(O)C#CC#N,3.2058,0.79362,0.68322,4.398,76.82,-0.2831,-0.0666,0.2165,1560.7704,0.097888,-436.684155,-436.67463,-436.673686,-436.720208,32.347,-1499.206224751,-1505.672704996,-1513.376632989,-1405.43818239 +gdb_83524,OC1C2CCC1C1NC21,2.76668,1.72126,1.57941,1.5844,76.45,-0.2278,0.0765,0.3042,951.6403,0.175115,-403.131638,-403.1246,-403.123656,-403.162496,29.936,-1915.6538276191,-1929.01286672,-1940.274770743,-1778.769014359 +gdb_130458,[NH3+]CCN=C1[N-]N=CO1,3.50437,1.16304,0.92103,3.1688,72.44,-0.2026,0.0154,0.2181,1242.8142,0.138165,-451.316956,-451.308742,-451.307798,-451.350304,30.184,-1586.130026449,-1596.083574207,-1605.566490215,-1469.9398325 +gdb_106571,COC12CC(C=C1)C2=O,2.60385,1.64988,1.38102,1.8721,73.45,-0.2281,-0.0013,0.2268,999.1264,0.135065,-421.798884,-421.790846,-421.789902,-421.831587,30.422,-1719.4612562421,-1729.5271281111,-1739.010044119,-1603.8427229921 +gdb_76596,CC1C(C)C1C(=O)C#N,2.83638,1.05501,1.01286,4.564,80.38,-0.2847,-0.0808,0.2038,1278.9329,0.145897,-401.966273,-401.956695,-401.955751,-402.000941,34.304,-1812.2284217481,-1822.2164825011,-1832.292394514,-1691.1053795501 +gdb_25184,N=C1C=CC=CNC1=O,2.61617,1.72934,1.04113,5.0368,83.59,-0.2196,-0.0629,0.1567,1073.7136,0.11583,-416.849252,-416.841915,-416.840971,-416.882384,27.7,-1590.535139629,-1599.26316231,-1607.560086308,-1488.196579346 +gdb_20842,CCc1cc([nH]n1)C,5.17206,1.24572,1.08237,2.3917,75.24,-0.2277,0.0296,0.2574,1146.6982,0.154768,-344.025109,-344.0166,-344.015655,-344.059084,30.3,-1740.725653725,-1751.38389409,-1761.459806103,-1621.557302062 +gdb_62514,CC1(O)C(C=O)C1(C)O,1.95998,1.3046,1.13235,2.3115,75.44,-0.2402,-0.0186,0.2216,1213.7602,0.154267,-460.152399,-460.142052,-460.141108,-460.186959,38.28,-1804.2766277001,-1814.6700592671,-1825.338967285,-1676.1963932191 +gdb_21193,CNc1nc(no1)N,7.14499,1.33563,1.13647,2.9499,61.22,-0.2138,0.0293,0.2431,1006.971,0.108747,-412.049408,-412.041701,-412.040757,-412.0815,27.571,-1322.431919379,-1330.037328459,-1337.741883961,-1227.951654303 +gdb_22133,CC(=NO)CC1(CC1)C,3.28797,0.91101,0.84162,0.5742,85.85,-0.2397,0.015,0.2546,1473.5062,0.191521,-404.307066,-404.2966,-404.295656,-404.342859,38.742,-2025.3938565571,-2038.3789002941,-2050.826796327,-1878.2348384401 +gdb_8310,CCCC1CC(C)C1,5.7263,0.82071,0.78731,0.1512,86.47,-0.2783,0.0886,0.3669,1589.0682,0.223117,-314.277017,-314.267421,-314.266476,-314.311639,35.638,-2195.323293757,-2210.6320033211,-2224.265891364,-2037.0642689391 +gdb_37063,C1CC23CC=CC2(C1)O3,3.28647,1.70352,1.39396,1.8478,78.54,-0.237,0.0061,0.2431,978.6568,0.161676,-385.898253,-385.89132,-385.890375,-385.929088,29.082,-1918.1494309121,-1930.6864332231,-1941.354713732,-1788.2437727501 +gdb_7436,CC(O)C(=O)C(C)O,3.15467,1.41103,1.16167,1.8872,64.67,-0.274,-0.0396,0.2344,1081.6759,0.150642,-422.097518,-422.088067,-422.087123,-422.132013,33.995,-1673.686357219,-1683.752856597,-1693.829396119,-1554.692453058 +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_62626,CC1(O)C2C3N2CC13O,2.36774,1.86889,1.61646,1.3857,70.37,-0.2381,0.0543,0.2924,931.6151,0.146751,-439.014529,-439.006584,-439.005639,-439.046229,32.265,-1705.833643289,-1716.84579873,-1726.921083234,-1582.592130707 +gdb_84812,CC1C=CCC1CC#C,3.08476,1.07931,0.86442,0.6962,89.03,-0.2392,0.0245,0.2636,1374.7075,0.182056,-349.937244,-349.928012,-349.927068,-349.97126,35.4,-2078.9498671801,-2091.8219592971,-2103.676859325,-1937.925377047 +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_80319,OC1C2CC(=CC12)C#C,3.59544,1.14078,1.10684,1.3227,84.09,-0.2219,-0.0284,0.1935,1152.8605,0.13561,-384.653308,-384.645258,-384.644314,-384.685662,31.68,-1764.786858821,-1774.845828091,-1784.328744099,-1649.2053486021 +gdb_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_93453,CC1NCC(=O)OC1=N,2.93899,1.42527,0.99464,3.5525,71.21,-0.253,-0.0179,0.2351,1154.2313,0.136746,-455.185174,-455.17693,-455.175986,-455.218398,30.795,-1664.3107452501,-1674.2460952471,-1683.7290112551,-1548.402930351 +gdb_58638,CC(O)C1(CC1)C1CN1,2.54623,1.3297,1.04157,2.548,81.53,-0.2339,0.068,0.3019,1242.6249,0.193278,-404.300235,-404.29051,-404.289565,-404.334974,37.064,-2021.1073425781,-2034.557370484,-2047.004639008,-1873.286929975 +gdb_120278,COCC1C2OC2C1O,3.14995,1.03604,0.90625,0.9004,71.64,-0.254,0.0722,0.3262,1342.7176,0.157808,-460.101958,-460.092912,-460.091967,-460.136523,32.849,-1772.6244462311,-1783.834267007,-1794.502547516,-1644.5473492951 +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_37715,C1C=CC23OC4C2C1C34,3.5282,1.97811,1.51081,2.2348,75.5,-0.2188,0.0042,0.223,870.6079,0.137701,-384.595421,-384.5894,-384.588456,-384.625346,26.211,-1728.462245338,-1739.7944303691,-1749.277346377,-1611.356515758 +gdb_26669,Cc1c(c(c(o1)C)N)N,2.20076,1.61792,0.94674,0.9462,81.95,-0.174,0.0433,0.2174,1250.358,0.158657,-419.241352,-419.231201,-419.230256,-419.276147,36.62,-1835.896178701,-1846.412602032,-1857.080882541,-1707.859242341 +gdb_119147,CCOC1(CC1)C(C)C,2.57654,1.0449,0.85882,0.8259,89.48,-0.227,0.0865,0.3135,1517.4736,0.226121,-389.475311,-389.464292,-389.463348,-389.511679,41.068,-2279.230659692,-2294.534976693,-2308.761860741,-2112.684123511 +gdb_119978,CCCC1C(O)C1CC,2.97885,0.76936,0.72639,1.3476,90.09,-0.2436,0.06,0.3036,1769.9023,0.227137,-389.484098,-389.472806,-389.471862,-389.521526,40.774,-2284.7445812751,-2299.8775883191,-2314.104472367,-2118.8632046341 +gdb_13160,N=C(C=O)N1CCC1,3.44238,1.75241,1.18829,3.5397,69.19,-0.2276,-0.0564,0.1712,978.523,0.13065,-379.915071,-379.907036,-379.906092,-379.948615,27.703,-1535.342585534,-1544.520532168,-1553.41107968,-1429.018715592 +gdb_115557,NC1(COC1CO)C#N,2.82499,1.07346,1.03831,2.9645,69.21,-0.2646,0.01,0.2746,1225.3456,0.135586,-455.117249,-455.107928,-455.106984,-455.152142,33.233,-1621.6871964251,-1630.946719229,-1640.429635237,-1506.826694047 +gdb_8124,CC12CC1NC(=O)C2,4.23031,1.70149,1.42844,3.699,68.25,-0.2361,0.0286,0.2647,902.4182,0.143405,-363.9022,-363.894988,-363.894044,-363.933342,28.272,-1675.870088539,-1686.4536553331,-1695.93719885,-1561.661568012 +gdb_90605,CN1CC2C1C(O)C2=O,2.88505,1.35611,1.04837,2.1315,73.68,-0.2229,-0.0325,0.1904,1163.2909,0.146408,-439.045732,-439.037057,-439.036113,-439.079265,32.042,-1725.413806616,-1735.9678804871,-1746.0437925,-1603.3225180311 +gdb_85249,OC1CC(=O)C2(O)CC12,2.80044,1.50254,1.10609,2.5176,69.02,-0.2471,-0.0236,0.2235,1076.0078,0.135298,-458.974504,-458.966286,-458.965342,-459.007042,31.91,-1692.9885340591,-1702.9408267991,-1712.4237428071,-1577.010438152 +gdb_14795,CCCOCCOC,12.64265,0.54795,0.53575,0.2111,77.41,-0.2495,0.0868,0.3363,2128.0888,0.197579,-387.32419,-387.313471,-387.312527,-387.361213,35.753,-1951.915690202,-1964.741346653,-1977.189870195,-1808.022228921 +gdb_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_34319,C#CC12CCC=C1CO2,2.35389,1.79703,1.3154,1.7089,80.55,-0.2445,-0.0027,0.2418,1015.8523,0.135621,-384.618895,-384.611128,-384.610184,-384.650953,30.511,-1743.1923916041,-1753.4289459211,-1762.911861929,-1627.4251387211 +gdb_45117,N=C1OC2CC2NC1=O,2.95607,1.68837,1.15238,5.4795,67.68,-0.2563,-0.0409,0.2154,1008.4915,0.114589,-453.962344,-453.95502,-453.954076,-453.995,27.797,-1524.825534694,-1533.5610874831,-1541.858011481,-1421.932256455 +gdb_124433,CC(C#N)N1C=NN=N1,3.46375,1.24111,1.01052,3.9745,66.69,-0.2972,-0.0342,0.263,1122.5222,0.101592,-429.034511,-429.026592,-429.025647,-429.0682,27.537,-1397.307548277,-1404.780552958,-1412.483853442,-1301.335694308 +gdb_126920,CCNc1cc(no1)N,6.70851,0.77918,0.70762,3.7738,78.41,-0.1976,0.0359,0.2335,1594.9517,0.148242,-435.264376,-435.255206,-435.254262,-435.298817,33.663,-1701.7397745731,-1711.98260398,-1722.058515993,-1579.858073994 +gdb_75492,CC1=NCCC2(O1)CC2,2.737,1.48364,1.10182,1.7258,80.96,-0.2335,0.0342,0.2677,1163.1386,0.171395,-403.164296,-403.155859,-403.154915,-403.197217,32.746,-1936.147016541,-1948.6281705511,-1959.890074574,-1800.5567543481 +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_14663,CCC#CC#CCO,13.3441,0.52909,0.51378,1.3482,90.02,-0.2278,-0.0136,0.2142,2114.2247,0.128317,-346.553095,-346.543426,-346.542481,-346.589053,32.287,-1605.750350352,-1613.9042022981,-1622.794122301,-1501.557500974 +gdb_45683,N=C1CN=C2NCC2O1,3.59632,1.48425,1.13024,3.8261,72.15,-0.2424,0.0049,0.2473,1040.1317,0.127204,-434.057873,-434.050775,-434.049831,-434.089512,27.609,-1572.49990346,-1582.265826027,-1591.15574603,-1462.230884435 +gdb_73141,OC12COC1CC1NC21,2.43686,1.83593,1.56109,3.7711,70.25,-0.2358,0.0578,0.2936,938.9725,0.149093,-439.042271,-439.034929,-439.033985,-439.073689,29.687,-1723.2419979671,-1734.632541335,-1744.708453348,-1599.823527847 +gdb_103253,CC1(CO)C2OC(=N)C12,4.04987,1.03607,1.00654,2.0904,74.04,-0.2592,0.0145,0.2737,1228.972,0.146253,-439.048391,-439.039499,-439.038554,-439.081976,33.177,-1727.0823530471,-1737.500257465,-1747.575541969,-1605.02369493 +gdb_41018,C1OC23C1NC1C2OC31,3.1648,1.99761,1.48092,3.3027,67.79,-0.2249,0.0465,0.2714,868.4319,0.125924,-437.745693,-437.739608,-437.738664,-437.775848,25.806,-1537.4792536791,-1547.881470372,-1556.771390375,-1426.639201464 +gdb_105229,CCC1(CC1O)C(C)C,1.84975,1.3219,1.03708,1.2933,88.66,-0.2515,0.0775,0.329,1363.4548,0.22648,-389.482307,-389.471163,-389.470219,-389.518284,41.898,-2283.620712656,-2298.8465910321,-2313.07347508,-2116.8288204561 +gdb_129550,NC(C#C)C1=NNN=C1,3.33141,1.116,1.03327,0.925,72.01,-0.2468,-0.0111,0.2357,1179.6748,0.114424,-412.942413,-412.934116,-412.933172,-412.976458,30.046,-1488.119395739,-1496.244382271,-1504.541306269,-1385.993561007 +gdb_50435,N=C1CC=CCN1C=O,2.79768,1.47829,1.07507,5.12,76.92,-0.2414,-0.0149,0.2265,1113.1198,0.13724,-418.038506,-418.030416,-418.029472,-418.071774,29.811,-1708.951108001,-1718.9837218931,-1728.466637901,-1593.32692717 +gdb_85674,CC1NC(C#N)C1(C)N,2.41561,1.2853,1.10649,4.5134,79.84,-0.2463,0.0184,0.2647,1206.9323,0.170436,-399.321447,-399.311623,-399.310679,-399.355763,36.6,-1873.885573561,-1885.495745079,-1896.757649102,-1738.8104962571 +gdb_29454,Cc1coc2c1cc[nH]2,3.34169,1.60826,1.09308,1.1042,76.72,-0.1888,0.0353,0.2242,1061.2118,0.126521,-400.790012,-400.782586,-400.781642,-400.82162,28.954,-1701.9656778131,-1711.527032446,-1720.416952449,-1592.293419847 +gdb_80331,CC1C2CC(C#C)C12O,2.12153,1.46294,1.30437,0.9388,81.35,-0.2421,0.046,0.2882,1115.8365,0.157242,-385.824342,-385.815175,-385.81423,-385.857662,35.314,-1871.7696132131,-1882.9047604181,-1893.573040927,-1743.4233149161 +gdb_47417,C1C2(CN1)C(=O)OCO2,2.86603,1.60846,1.23913,3.8383,64.62,-0.2375,-0.0014,0.236,1006.3379,0.12542,-475.027019,-475.019359,-475.018414,-475.059836,27.909,-1577.3379978501,-1586.751260359,-1595.640552853,-1467.9123509211 +gdb_103594,CC1(O)CC(O)(CO)C1,3.30672,1.04945,0.96103,3.652,75.16,-0.2427,0.0556,0.2983,1313.5823,0.180032,-461.352585,-461.342761,-461.341817,-461.386519,38.246,-1929.5525244601,-1942.051248722,-1953.90614875,-1787.7085075731 +gdb_31340,COc1ccn2c1CC2,3.79527,1.24015,0.95166,1.3051,81.92,-0.1781,0.0541,0.2321,1232.2945,0.148776,-401.932441,-401.924129,-401.923185,-401.967677,30.343,-1790.99853726,-1801.7810244071,-1811.85693642,-1670.2319201741 +gdb_117922,CCOC(C)C(=O)C=O,3.09703,0.86279,0.76767,1.7978,74.22,-0.2487,-0.0966,0.1521,1546.938,0.154446,-460.171797,-460.161062,-460.160118,-460.20905,36.315,-1816.4490472821,-1826.599005357,-1837.267913375,-1690.058694538 +gdb_66856,OC12C3C4C1NC2CN34,2.62509,2.10777,1.84517,1.1199,69.54,-0.2167,0.0716,0.2883,834.5812,0.138895,-417.931302,-417.924997,-417.924053,-417.961481,26.977,-1641.6796331651,-1652.8323506221,-1662.31526663,-1524.117077033 +gdb_73535,CC12CCCC11CC2C1,2.395,1.85198,1.52915,0.2537,88.95,-0.252,0.0832,0.3352,1025.4748,0.208435,-351.100853,-351.093077,-351.092132,-351.132561,32.866,-2181.273367247,-2196.8362179561,-2209.876482485,-2025.4296245701 +gdb_50052,O=CC1OC1C#CC#C,3.27046,0.78379,0.65966,2.2879,83.24,-0.2587,-0.0557,0.203,1588.0138,0.085416,-419.347625,-419.338876,-419.337931,-419.382048,30.745,-1436.9774122391,-1443.042914233,-1450.153218712,-1349.180118013 +gdb_30032,OC1C=CC2=CNC=C12,3.25035,1.57891,1.11569,2.9849,78.6,-0.1974,-0.0041,0.1933,1039.8391,0.127303,-400.780791,-400.773646,-400.772702,-400.812131,28.648,-1696.1794173241,-1705.917101986,-1714.807021989,-1586.3389869461 +gdb_38073,C1C2C=CC3=CCOC123,3.23728,1.85988,1.33714,1.16,82.73,-0.2123,-0.028,0.1843,947.014,0.137968,-384.678889,-384.672263,-384.671319,-384.709619,27.428,-1780.8391665501,-1791.7917086361,-1801.274624644,-1664.238581715 +gdb_128953,c1nc(on1)OCC#N,7.87484,0.82739,0.75226,2.2323,61.36,-0.2869,-0.0271,0.2598,1362.9516,0.077935,-468.795118,-468.787624,-468.786679,-468.82855,25.418,-1271.62816323,-1277.590753748,-1284.108062222,-1188.970167714 +gdb_122571,OCCOC1CN2CC12,3.82494,0.86546,0.81437,1.4893,75.51,-0.2407,0.0651,0.3057,1469.6029,0.170832,-440.217296,-440.208373,-440.207429,-440.252132,32.865,-1832.729140778,-1844.904697905,-1856.166601928,-1698.084534648 +gdb_95511,CC1CCC=CC1(C)O,2.144,1.56975,1.32736,1.2273,86.51,-0.2434,0.0149,0.2582,1140.7058,0.205689,-388.31466,-388.305171,-388.304227,-388.347936,37.64,-2178.7633312471,-2193.2506315301,-2206.291523568,-2023.6474990101 +gdb_107204,CCC12CC3OC3C1N2,3.78737,1.23125,1.10691,2.4414,77.15,-0.235,0.0667,0.3017,1166.3258,0.172252,-403.12034,-403.112381,-403.111437,-403.152798,31.486,-1908.5642309371,-1921.3453342491,-1932.607238272,-1772.6834320771 +gdb_95219,CC1OCC2OC2C1O,2.55687,1.71703,1.22063,2.8226,70.69,-0.2488,0.0707,0.3195,1052.4701,0.159753,-460.14787,-460.139746,-460.138802,-460.180244,31.796,-1801.4346394391,-1813.2230235131,-1823.891931531,-1671.9826702841 +gdb_57198,CC(=O)C(O)C1(C)CC1,2.38253,1.29789,1.09555,2.8099,78.53,-0.2575,-0.0265,0.2309,1224.8864,0.179537,-424.239522,-424.229381,-424.228436,-424.274535,37.607,-1995.2803271561,-2007.580758574,-2019.435031093,-1854.3694161521 +gdb_80825,CC12CC(OC1=O)C2O,2.05842,1.84886,1.6577,3.525,67.34,-0.263,0.0038,0.2668,947.8701,0.136123,-458.985321,-458.97748,-458.976536,-459.017356,30.477,-1699.7762989121,-1709.965162545,-1719.4480785531,-1583.482565978 +gdb_123321,C#Cc1nc(on1)C#N,6.67302,0.96032,0.8395,3.1634,70.29,-0.2965,-0.0994,0.1971,1223.3754,0.053736,-430.427929,-430.420805,-430.41986,-430.459881,25.244,-1178.232233706,-1182.650524575,-1187.9818410391,-1108.272510314 +gdb_20010,O=CC1OC1C1CO1,3.9469,1.52951,1.26222,3.7863,59.06,-0.2547,-0.0375,0.2171,938.7386,0.105118,-419.628932,-419.621472,-419.620528,-419.661509,26.091,-1380.3296647731,-1388.091323594,-1395.795879096,-1286.8741218941 +gdb_6981,CC1(C)OCCC1O,2.39508,2.26759,1.60708,2.0809,70.15,-0.2421,0.0673,0.3094,913.1488,0.176085,-386.15232,-386.143442,-386.142498,-386.185343,33.272,-1844.408338286,-1856.612133318,-1867.87466485,-1711.375802777 +gdb_37385,C1C2C3OC4C(O3)C4N12,3.07778,2.14163,1.94379,0.9176,65.38,-0.2149,0.0796,0.2945,782.3924,0.127749,-437.830059,-437.824451,-437.823507,-437.859692,24.364,-1590.4196779731,-1601.121216459,-1610.011136462,-1479.25206606 +gdb_14620,C#CCCCOC=O,8.12351,0.65775,0.63012,3.7284,68.83,-0.2717,0.0047,0.2764,1672.2909,0.127744,-383.728271,-383.719166,-383.718222,-383.763577,30.763,-1578.9990141731,-1587.506153686,-1596.396701198,-1474.141005255 +gdb_43310,O=C1C=CC2C3NC3C12,2.94954,1.82383,1.43305,4.3499,73.49,-0.2212,-0.0405,0.1807,915.2177,0.126534,-400.725248,-400.718665,-400.717721,-400.756203,26.561,-1661.3256849371,-1671.416029657,-1680.30594966,-1551.2436635941 +gdb_13573,CC1CN1C(=O)C#C,3.85202,1.54376,1.25017,3.4754,70.06,-0.256,-0.039,0.217,975.8224,0.116767,-362.624385,-362.616126,-362.615181,-362.65722,29.521,-1501.881295618,-1510.0307550011,-1518.327678999,-1402.1061096 +gdb_44472,O=C1NC2C3CC2(C3)N1,4.28584,1.4121,1.29668,3.5261,72.91,-0.2494,0.0471,0.2964,985.5217,0.14002,-417.979861,-417.9735,-417.972556,-418.010319,27.078,-1672.1508426961,-1683.2684196491,-1692.751335657,-1554.763361575 +gdb_5020,CC1=CNC=NC1=N,3.33122,2.31228,1.37631,5.6235,72.26,-0.2059,-0.0127,0.1932,860.0381,0.121708,-358.888898,-358.881887,-358.880943,-358.919945,26.599,-1506.990473896,-1515.922437002,-1524.219988509,-1405.73311162 +gdb_105273,OCC1(CC1O)C1CN1,2.78209,1.20249,0.98272,1.9408,74.73,-0.2415,0.0596,0.3011,1248.6184,0.170792,-440.226844,-440.217696,-440.216752,-440.260878,34.92,-1838.7205967101,-1850.7549643121,-1862.016868335,-1703.572728362 +gdb_66675,CC12C3C4C1C4(C=O)C23,4.37421,1.19146,1.16333,3.4732,78.68,-0.2306,-0.0227,0.2079,1106.3486,0.133967,-384.59721,-384.58934,-384.588395,-384.629586,29.979,-1729.5848589391,-1739.7567798291,-1749.239068328,-1614.0171539181 +gdb_7270,CC(C)C(C)CC#C,3.75192,1.11137,0.917,0.7805,84.39,-0.2574,0.056,0.3134,1324.0763,0.1973,-313.049303,-313.039047,-313.038103,-313.084353,37.81,-2052.773329245,-2065.890777381,-2078.339300923,-1908.1538400511 +gdb_2835,CCN1CC1C#C,5.02496,1.76969,1.45149,0.8597,67.95,-0.2287,0.0347,0.2634,865.3855,0.135106,-288.576381,-288.568685,-288.567741,-288.608094,28.131,-1511.939637379,-1521.330937073,-1530.222112094,-1407.472566568 +gdb_87797,CC1C2N1CC21CC1O,3.43434,1.0807,0.99634,2.6809,80.66,-0.2205,0.0748,0.2953,1287.3573,0.169986,-403.081087,-403.072334,-403.07139,-403.114201,33.904,-1883.9326201601,-1896.2154813261,-1907.477385349,-1748.463467204 +gdb_78567,CC1C2C3C(=O)C1C23C,2.30711,1.76503,1.25469,3.6899,79.82,-0.2306,0.0114,0.242,1074.9781,0.158748,-385.873174,-385.864895,-385.863951,-385.905713,32.088,-1902.4121327011,-1914.1045078981,-1924.773415916,-1773.5757498751 +gdb_121907,CC(O)C(C)CCCO,3.34019,0.6196,0.54886,0.1998,86.1,-0.2605,0.0742,0.3347,2070.7173,0.226133,-426.628002,-426.616112,-426.615168,-426.665803,42.73,-2238.3697836481,-2253.1269128011,-2267.353796849,-2072.4664441921 +gdb_131319,c1c2n(nc1O)CCC2,4.65897,1.23467,0.99815,2.8276,75.5,-0.2069,0.0348,0.2417,1152.8421,0.139877,-418.046773,-418.039548,-418.038604,-418.078431,28.187,-1714.138724904,-1724.7141340811,-1734.197050089,-1597.5042545831 +gdb_68952,OC12CC1(C=O)C1CC21,2.56338,1.62315,1.32435,4.1589,74.75,-0.2358,-0.0211,0.2147,1006.7171,0.135248,-421.789945,-421.782115,-421.78117,-421.822098,30.579,-1713.851953291,-1724.048347032,-1733.530635531,-1597.8882900911 +gdb_125297,Cc1ccnn1CCO,3.01121,1.07402,0.84801,1.3457,78.44,-0.2311,0.023,0.2541,1367.0682,0.160104,-419.228284,-419.219025,-419.218081,-419.263298,33.128,-1827.695891089,-1838.772052448,-1849.440960466,-1699.7963792001 +gdb_81689,CC1CC2CC(O1)C2O,2.63778,1.51808,1.44496,1.729,76.91,-0.2425,0.0738,0.3164,1047.0563,0.184367,-424.216811,-424.208738,-424.207793,-424.24901,32.722,-1981.0289702571,-1994.6270902871,-2006.481362806,-1838.3522489271 +gdb_80630,CC1C2CC(C2)C1C#N,2.64179,1.57404,1.24458,4.1224,82.15,-0.3024,0.0372,0.3395,1073.675,0.17344,-366.026026,-366.01816,-366.017216,-366.058193,31.236,-1986.0571998741,-1998.8972890321,-2010.159193055,-1850.2498195671 +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_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_20631,CC1=CC(=N)N=NO1,4.09381,1.85952,1.28893,2.5029,68.29,-0.2443,-0.0799,0.1645,886.6773,0.094,-394.743734,-394.73643,-394.735486,-394.775507,26.319,-1279.565524571,-1286.535894543,-1293.64745404,-1191.8786719291 +gdb_71416,CC12CC3C1C2C3C#N,4.48107,1.15516,1.05054,4.4581,80.44,-0.2648,0.0353,0.3001,1165.6809,0.148513,-364.783099,-364.775398,-364.774453,-364.815094,30.182,-1833.9609409451,-1845.1274636001,-1855.202748104,-1711.4165908621 +gdb_121787,C(CO)NC(C#N)C#N,2.37381,0.93341,0.76388,5.5165,70.76,-0.2723,-0.0165,0.2558,1479.1606,0.12351,-434.058403,-434.048647,-434.047703,-434.094144,33.319,-1572.83248323,-1580.9304868751,-1589.820406878,-1465.137506123 +gdb_96354,CC1OCCCC1(C)C,2.03932,1.63864,1.18362,1.1078,88.24,-0.2405,0.0782,0.3187,1211.8083,0.229143,-389.517389,-389.507666,-389.506722,-389.550849,38.677,-2305.634983394,-2321.752552059,-2335.979436107,-2137.263651041 +gdb_42374,C1CN1CC(=O)CC#N,2.08883,1.42372,0.95719,3.6934,73.14,-0.2564,-0.043,0.2134,1227.5886,0.13441,-417.998152,-417.989017,-417.988072,-418.033421,32.026,-1683.628609815,-1693.005476802,-1702.487765301,-1569.260074493 +gdb_71954,CC12CC3CC(O1)C2O3,2.90973,1.8821,1.64744,0.4755,72.95,-0.2404,0.084,0.3244,909.7462,0.161823,-423.036292,-423.029562,-423.028618,-423.066927,28.505,-1868.0942930001,-1880.7580521291,-1891.426960147,-1737.8071093661 +gdb_75477,CC1=CCOC1CC#N,2.88881,1.15021,0.86842,5.717,79.24,-0.2461,0.0027,0.2488,1315.5335,0.147074,-401.97437,-401.965381,-401.964437,-402.008844,32.153,-1817.3093621211,-1827.667025675,-1837.742937688,-1696.064583177 +gdb_92651,CC1CC2OCOCC12,2.47022,1.66477,1.38722,1.8066,77.51,-0.251,0.0763,0.3273,1046.2291,0.184699,-424.218486,-424.21055,-424.209606,-424.250684,31.537,-1982.0800478321,-1995.764136595,-2007.6190366231,-1839.402698993 +gdb_123797,c1[nH]nc(n1)NC2CC2,5.48303,0.96403,0.85275,1.6335,74.82,-0.2048,0.0213,0.2261,1330.4087,0.138987,-414.19401,-414.18619,-414.185246,-414.227126,29.309,-1645.656157698,-1655.857571511,-1665.340487519,-1529.576405333 +gdb_8407,CC1(CC12COC2)C,3.44456,1.59573,1.40623,1.9751,75.1,-0.2387,0.0668,0.3054,991.0891,0.175901,-348.973744,-348.965223,-348.964279,-349.006341,32.049,-1869.0261438651,-1881.454587119,-1892.717118651,-1735.9823131941 +gdb_92320,OC1CN2CCC(=O)C12,2.18046,2.01505,1.29043,1.3912,70.59,-0.2196,-0.0274,0.1922,1002.6212,0.148272,-439.081257,-439.073286,-439.072342,-439.114212,30.353,-1747.706063841,-1758.7019040481,-1768.777816061,-1625.252075054 +gdb_126266,CCc1c(cno1)OC,2.40723,1.33116,0.91109,3.1191,76.36,-0.2189,-0.0067,0.2122,1302.743,0.146802,-439.072126,-439.06297,-439.062026,-439.107219,32.256,-1741.9762791621,-1752.228521204,-1762.3044332171,-1620.863904617 +gdb_4440,Cc1c([nH]c(=O)[nH]1)O,3.59257,1.81018,1.21723,3.7422,60.74,-0.1856,0.0445,0.2301,928.9915,0.107062,-415.918064,-415.910047,-415.909103,-415.950091,29.034,-1400.8874871221,-1408.298995921,-1416.003551423,-1306.726624127 +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_91681,OC1CC2NC1C2C#N,3.28871,1.28465,1.13127,6.5595,72.66,-0.257,0.0352,0.2922,1094.5801,0.13845,-417.989048,-417.981521,-417.980577,-418.020995,29.35,-1677.9157678791,-1688.3016693381,-1697.784585346,-1561.462647659 +gdb_73121,CC12CCC1CC1CC21,2.28815,1.7279,1.51943,0.2301,87.5,-0.2566,0.0822,0.3388,1054.9403,0.208049,-351.150962,-351.14298,-351.142036,-351.182789,33.343,-2212.717215728,-2228.1507995831,-2241.191691621,-2056.9481466221 +gdb_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_10602,CC1OC1(CO)CO,3.10892,1.5989,1.22174,2.7968,63.88,-0.259,0.0645,0.3235,1024.7392,0.152211,-422.049895,-422.041027,-422.040083,-422.083295,32.44,-1643.8024961121,-1654.234833237,-1664.311372759,-1524.1214695961 +gdb_72498,OC12CCC(C1)CCC2,2.38789,1.70115,1.40785,1.3965,83.28,-0.253,0.0726,0.3256,1059.0813,0.209547,-388.328675,-388.320839,-388.319895,-388.360194,33.328,-2187.557869882,-2203.082442542,-2216.12333458,-2031.3395043321 +gdb_8675,CCC(C)(CO)C#N,2.63638,1.59265,1.29351,3.1774,71.18,-0.2825,0.0311,0.3136,1047.1858,0.163819,-365.084362,-365.074772,-365.073828,-365.118186,34.656,-1789.8357630831,-1800.7042189631,-1811.37375449,-1663.939259922 +gdb_114085,COC1CC2(O)CC1C2,3.42584,1.15927,1.04805,1.4926,78.72,-0.2449,0.0769,0.3218,1230.9141,0.183059,-424.207215,-424.198705,-424.197761,-424.240018,33.623,-1975.0073938931,-1988.3312924901,-2000.186192518,-1832.709687999 +gdb_39344,C1CC23OC2CCC3O1,2.81981,1.79618,1.3232,1.0407,73.84,-0.2472,0.0836,0.3308,996.8814,0.161692,-423.025632,-423.018313,-423.017368,-423.057641,28.759,-1861.40504706,-1873.699203388,-1884.367483897,-1731.980060792 +gdb_63543,CC1(O)CC11CC2CN12,2.90602,1.43042,1.27961,2.1259,78.92,-0.2285,0.0708,0.2993,1085.1189,0.169589,-403.084317,-403.075602,-403.074658,-403.117131,34.242,-1885.9594742301,-1898.266180738,-1909.528084761,-1750.302068574 +gdb_64369,CC1(C)OCCC11CN1,2.09288,1.78118,1.35759,1.5967,80.82,-0.2386,0.0722,0.3108,1086.5159,0.194138,-404.335291,-404.326107,-404.325163,-404.369303,35.555,-2043.1052980821,-2056.894808357,-2069.34270439,-1894.828686436 +gdb_107987,CCC12CN3C1CCC23,2.77305,1.46502,1.27141,1.8899,85.16,-0.2197,0.0815,0.3013,1127.4631,0.196353,-367.164629,-367.156574,-367.15563,-367.197243,32.103,-2072.689209887,-2087.187805332,-2099.635701365,-1923.7913643311 +gdb_30716,Cc1coc(c1O)CO,2.95893,1.29124,0.92679,3.1675,71.76,-0.2073,0.0211,0.2284,1235.3375,0.13464,-458.98238,-458.973,-458.972056,-459.01698,33.507,-1697.9307949431,-1707.153922225,-1716.636838233,-1583.2466225941 +gdb_105366,CCC1(CC1)CC1OC1,2.55308,1.06067,0.87413,1.6887,85.74,-0.2555,0.0822,0.3377,1445.7978,0.204646,-388.259314,-388.249503,-388.248558,-388.294672,36.751,-2144.0332181331,-2158.3184605181,-2171.358725047,-1990.2238596341 +gdb_116377,OCC1CN=COCO1,3.30389,1.18313,0.91163,0.9021,69.38,-0.2492,0.0082,0.2574,1240.517,0.148838,-476.214394,-476.205997,-476.205053,-476.247799,31.013,-1694.5748768111,-1705.302770675,-1715.378682688,-1572.147243402 +gdb_48759,O=CC12CC(=O)CC1N2,3.11787,1.28256,1.04119,2.4088,69.81,-0.2572,-0.0397,0.2176,1123.9966,0.12386,-437.903601,-437.895824,-437.89488,-437.936338,29.201,-1636.5679448511,-1645.9084163161,-1654.798336319,-1527.348120874 +gdb_28700,Cc1ccc(o1)CC=O,4.1624,0.88077,0.79006,2.9088,78.58,-0.2136,-0.0254,0.1882,1446.8165,0.134341,-421.875916,-421.866996,-421.866051,-421.911161,31.34,-1767.7995295301,-1777.3119384611,-1786.7942269601,-1653.7761241581 +gdb_105144,OCC1(CC1C#C)C#N,2.43822,1.20822,0.96574,2.8499,77.42,-0.2674,-0.0009,0.2665,1232.228,0.12234,-400.70923,-400.699934,-400.69899,-400.743545,33.703,-1651.2742457751,-1659.662158578,-1668.552078581,-1543.300654672 +gdb_1976,CCC1CC(O)C1,6.6949,1.36325,1.25272,1.3826,67.86,-0.2525,0.0787,0.3311,1004.381,0.171229,-310.912991,-310.905014,-310.90407,-310.945115,29.583,-1734.751140536,-1746.631768433,-1757.301931469,-1610.537616513 +gdb_64138,CC1(O)CCC(C1)C#C,3.30888,1.01852,0.96095,2.0518,84.78,-0.2528,0.0558,0.3086,1335.4392,0.181263,-387.078006,-387.068544,-387.0676,-387.112182,36.933,-2030.6034362751,-2043.330573813,-2055.185473841,-1889.42332391 +gdb_100119,CCC(C)(O)CC1CC1,3.49375,0.83014,0.82474,1.2109,89.08,-0.2522,0.0625,0.3147,1596.4319,0.226517,-389.486371,-389.47536,-389.474415,-389.522746,41.398,-2286.1709092321,-2301.4802463051,-2315.706502844,-2119.628765614 +gdb_124053,C1OC2C1N1N=NC=C21,4.41208,1.53451,1.31917,4.1983,67.16,-0.2609,-0.01,0.2509,918.4052,0.103749,-432.788561,-432.782459,-432.781514,-432.819332,23.399,-1403.846819566,-1412.4606356091,-1420.1639360931,-1306.404084501 +gdb_100626,NC(C[NH3+])[C-](C#N)C#N,1.704,0.96831,0.63516,6.8675,82.21,-0.2678,-0.0819,0.186,1707.5187,0.132603,-414.18909,-414.177113,-414.176169,-414.227809,39.39,-1642.5688134181,-1650.1616723181,-1659.644588326,-1530.00499398 +gdb_117081,CCNC(=O)C(C)(C)O,2.78244,0.95807,0.89095,2.5994,80.05,-0.2311,0.0368,0.2679,1478.416,0.191401,-441.534051,-441.522873,-441.521929,-441.571194,40.392,-2031.153134159,-2043.690763979,-2056.138660012,-1884.58522952 +gdb_124749,CC(O)C1=C(N)C=NO1,2.51469,1.52579,0.98554,2.8876,71.81,-0.2093,-0.0072,0.2021,1165.3239,0.136152,-455.132914,-455.124198,-455.123253,-455.166402,32.7,-1631.5171249101,-1641.156290659,-1650.638579158,-1515.774972387 +gdb_98740,CNC(=O)C1NC1C=O,2.28778,1.27102,0.89215,2.7583,71.1,-0.25,-0.0377,0.2123,1288.5654,0.134405,-455.147652,-455.137981,-455.137037,-455.183964,33.044,-1640.765352552,-1649.805247206,-1659.288163214,-1526.795285445 +gdb_17376,CC(C)C1OC2CC12,3.8334,1.54526,1.28012,1.5622,74.32,-0.2322,0.0798,0.3119,1029.8797,0.176202,-348.968027,-348.959773,-348.958828,-349.00054,31.52,-1865.438674912,-1878.034663069,-1889.296567092,-1732.342133485 +gdb_116328,COC1CCCN2CC12,2.93989,1.28085,0.99251,1.9394,82.39,-0.2178,0.0792,0.297,1264.0113,0.195761,-404.317479,-404.308751,-404.307807,-404.35103,33.465,-2031.9281077741,-2046.003762153,-2058.451658186,-1883.362214479 +gdb_81527,CC1(C=O)C2NC1C2O,2.2631,1.90857,1.22962,4.0469,73.28,-0.2381,-0.0071,0.231,1028.166,0.146103,-439.010558,-439.002115,-439.001171,-439.043243,32.417,-1703.34180505,-1714.041461009,-1724.117373022,-1580.718388833 +gdb_76571,CC1C(C)C11CCCO1,2.62419,1.1996,1.13876,1.3293,86.12,-0.2184,0.0845,0.3029,1269.7659,0.205723,-388.291667,-388.282087,-388.281143,-388.326408,36.079,-2164.3350168101,-2178.7652137741,-2191.806105812,-2010.1384852581 +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_4856,Cc1[nH]c(cn1)OC,6.63778,1.28355,1.09035,2.8899,68.62,-0.1918,0.0468,0.2386,1078.6427,0.131047,-379.955765,-379.947677,-379.946733,-379.988428,28.773,-1560.87843678,-1570.0231254371,-1578.913672949,-1454.0017314091 +gdb_34312,N#CC12CNC(CN1)C2,3.28637,1.44332,1.28895,4.2397,75.17,-0.2393,0.0277,0.267,1018.5931,0.152171,-398.133552,-398.126329,-398.125385,-398.165043,29.023,-1756.32238992,-1767.787606859,-1777.863518872,-1632.845561463 +gdb_80050,OC1C2C=CC3(CO3)C12,2.77313,1.71246,1.4339,2.4632,73.24,-0.2299,-0.0038,0.2261,955.1834,0.13618,-421.789357,-421.781889,-421.780945,-421.821009,29.779,-1713.4829779991,-1723.906529998,-1733.389446006,-1597.2049327901 +gdb_49167,O=CC1=CC2OC1C2=O,3.16726,1.32454,1.17434,3.3238,67.58,-0.2693,-0.0839,0.1854,1030.6351,0.088254,-456.540081,-456.532962,-456.532018,-456.572158,26.18,-1421.0694315801,-1428.157145735,-1435.268077723,-1331.543977568 +gdb_132066,NC1=C(F)C=COC1=N,2.38725,1.83991,1.04012,1.8363,72.28,-0.1904,-0.0293,0.1611,1041.0363,0.101421,-478.002274,-477.99476,-477.993816,-478.034054,29.285,-1453.322139162,-1461.049912497,-1468.75384049,-1356.6518676761 +gdb_119179,OCCC1(CN1)C1CO1,3.11035,0.94696,0.79942,2.8312,74.98,-0.245,0.0672,0.3122,1452.7214,0.170097,-440.219694,-440.210217,-440.209273,-440.254725,34.565,-1834.23390736,-1846.0618245011,-1857.323728524,-1699.7116654851 +gdb_100232,NCC(N)(CC#C)C#N,2.65693,1.13774,0.9726,3.8062,77.85,-0.2478,0.0212,0.269,1269.5452,0.146261,-398.092835,-398.082601,-398.081657,-398.127753,37.396,-1730.772105967,-1740.3478933071,-1750.42380532,-1609.445750853 +gdb_38593,C1C2C3OC4CC2N1C34,3.19724,2.1845,1.86933,0.9016,72.53,-0.2244,0.0834,0.3078,806.5864,0.152763,-401.907257,-401.901815,-401.900871,-401.936696,24.447,-1775.1953506041,-1787.778788581,-1797.854700594,-1650.791063845 +gdb_86203,CC1OC(C)C(O)C1C,2.29044,1.46876,1.17844,1.7508,81.54,-0.2367,0.0624,0.2991,1199.9552,0.204748,-425.444404,-425.434415,-425.433471,-425.478635,38.178,-2123.5030061801,-2137.6759244541,-2150.716816492,-1968.730421366 +gdb_104912,CCC1(NC1(C)C)C#C,2.07237,1.46266,1.00339,1.1767,89.91,-0.232,0.0384,0.2704,1297.4925,0.190835,-367.170625,-367.159888,-367.158943,-367.20573,40.221,-2076.451753851,-2089.2673701581,-2101.714638682,-1929.117033214 +gdb_54087,NC(=O)C(NC=O)C=O,2.0609,1.53874,0.93689,1.5948,63.39,-0.2544,-0.0432,0.2112,1176.8848,0.111649,-491.150108,-491.141172,-491.140227,-491.184501,31.543,-1505.973281807,-1513.696662579,-1521.992959068,-1403.913963029 +gdb_50734,O=CC1CCCNC1=O,2.36461,1.48339,0.98901,4.3137,72.89,-0.2424,-0.0219,0.2205,1181.4581,0.149078,-439.145718,-439.137362,-439.136418,-439.179366,30.852,-1788.1559214901,-1798.9101707321,-1808.986082745,-1666.1367964401 +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_95882,CC1COCC(N1)C=O,2.71923,1.25294,1.02963,3.6034,75.46,-0.223,-0.0258,0.1971,1228.2062,0.171108,-440.288384,-440.279554,-440.27861,-440.322027,33.163,-1877.3375005701,-1889.571416034,-1900.833320057,-1741.944276203 +gdb_108008,COC12CC3C4C(C14)C23,3.60265,1.55938,1.3908,0.9913,77.8,-0.2256,0.092,0.3176,991.1022,0.159893,-385.803653,-385.796438,-385.795494,-385.835223,29.354,-1858.787079512,-1871.147124285,-1881.816032303,-1729.342640465 +gdb_108560,COC12COC3CC1C23,3.31826,1.4718,1.26566,1.735,74.12,-0.2383,0.0778,0.3161,1049.9242,0.159846,-422.97766,-422.969921,-422.968977,-423.009875,30.221,-1831.3021853121,-1843.3327878601,-1854.001695878,-1702.006465898 +gdb_54220,CC(=O)C1(C)COC1=O,2.23519,1.47947,1.31133,3.2284,68.42,-0.2604,-0.0384,0.2219,1070.6825,0.133617,-459.012017,-459.00281,-459.001866,-459.046321,32.701,-1716.5282791761,-1725.8599655151,-1735.3428815231,-1601.658364163 +gdb_124608,CC(C)n1c(=O)[nH]cn1,2.66288,1.36949,1.12715,2.4874,73.7,-0.217,0.0173,0.2343,1151.2337,0.14843,-435.320742,-435.311904,-435.31096,-435.354747,32.404,-1737.109946867,-1747.5611092621,-1757.637021275,-1614.954652364 +gdb_55611,CC(=[NH2+])N[C-](C#N)C#N,2.2972,1.20751,0.87938,11.1762,86.37,-0.1848,-0.0488,0.136,1289.1141,0.111769,-412.993011,-412.98339,-412.982446,-413.027763,33.983,-1519.870096121,-1527.164260737,-1535.461184735,-1418.187910252 +gdb_697,C1C2C3OC2C13,8.56689,4.1967,4.11734,1.8496,49.26,-0.2321,0.0778,0.3099,399.7024,0.097292,-269.12958,-269.125375,-269.124431,-269.156785,16.757,-1148.029598027,-1156.0566931551,-1162.576511665,-1069.969360954 +gdb_127073,Cc1c(nn[nH]1)N(C)C,2.54241,1.4825,1.02087,4.0968,79.42,-0.1969,0.0078,0.2048,1198.8378,0.159522,-415.381303,-415.371927,-415.370982,-415.415824,33.674,-1762.841580921,-1773.8436962181,-1784.511976727,-1634.272516929 +gdb_32120,CNc1cncc(n1)O,3.65843,1.18668,0.90186,3.6757,78.45,-0.2058,-0.0258,0.18,1243.1039,0.12617,-434.128136,-434.119985,-434.119041,-434.161073,30.267,-1616.590568327,-1625.695723917,-1634.58564392,-1507.136055984 +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_103358,CCC1(O)C2CC1C=C2,3.09543,1.41407,1.2749,1.4491,82.33,-0.2185,0.0209,0.2393,1100.5741,0.182524,-387.054472,-387.046027,-387.045083,-387.086991,34.145,-2015.835639469,-2029.20095366,-2041.055853688,-1873.615744691 +gdb_132846,c1c(c(ncn1)F)C=O,3.19653,1.52963,1.03456,2.4949,64.87,-0.2724,-0.0912,0.1812,1024.0092,0.078354,-476.832233,-476.825361,-476.824416,-476.864049,24.597,-1346.962501207,-1353.316029832,-1359.833338306,-1263.685781817 +gdb_43639,O=C1CC(C=C1)C1CC1,4.45216,0.94859,0.82348,3.6894,82.94,-0.2346,-0.0424,0.1922,1389.0564,0.160041,-385.914326,-385.906162,-385.905218,-385.947899,31.066,-1928.2353830691,-1939.999921801,-1950.668829819,-1800.0478445491 +gdb_76466,CC1C(O)C11C2CC1O2,2.83524,1.4331,1.1751,1.3443,76.0,-0.2345,0.0679,0.3024,1107.3073,0.157856,-422.923625,-422.915135,-422.914191,-422.956578,32.591,-1797.3947364971,-1808.9540797861,-1819.622987804,-1668.562118725 +gdb_62112,CC(CNC=O)N1CC1,3.46442,0.81992,0.72018,4.5878,81.71,-0.2395,0.0413,0.2808,1603.0566,0.182055,-420.401953,-420.392079,-420.391135,-420.43789,35.632,-1936.332131696,-1948.7994805081,-1960.654380536,-1795.640848842 +gdb_122310,COCCC12CC1CO2,4.77801,0.73315,0.70052,1.1123,80.33,-0.232,0.0791,0.3111,1686.5362,0.181174,-424.17063,-424.161185,-424.160241,-424.205846,34.206,-1952.0499771281,-1964.78715481,-1976.642054838,-1811.266450451 +gdb_13459,CCOC1C(O)C1O,3.43343,1.35316,1.25859,1.6028,64.41,-0.2288,0.0604,0.2891,1062.2537,0.152046,-422.038155,-422.029364,-422.02842,-422.071779,32.028,-1636.4355404521,-1646.91619577,-1656.992735292,-1516.8950759521 +gdb_68992,CC12CC1(CO2)C1CC1,2.98432,1.25567,1.06139,1.8019,83.0,-0.2202,0.0834,0.3036,1225.7821,0.181842,-387.040199,-387.031406,-387.030462,-387.073856,33.954,-2006.879203512,-2020.0261445711,-2031.881044599,-1865.373413976 +gdb_35682,C#CC1CCC11CCO1,2.32949,1.54699,1.11366,1.4389,81.49,-0.2377,0.0441,0.2818,1144.8659,0.158416,-385.831985,-385.823414,-385.82247,-385.865481,32.651,-1876.5656645,-1888.0748070691,-1898.743715087,-1748.3298077871 +gdb_40460,C1NC1C12CC3C(O1)C23,4.04327,1.32228,1.24229,1.2761,74.78,-0.2274,0.0725,0.2999,1052.4475,0.148772,-401.846903,-401.839767,-401.838823,-401.878745,28.619,-1737.322672418,-1748.8431101491,-1758.919022162,-1614.426289786 +gdb_49134,C1C(=CC(=O)CN1)C=O,3.31262,1.14017,0.87062,0.4854,75.74,-0.2279,-0.1023,0.1256,1252.4995,0.12504,-437.916224,-437.908206,-437.907261,-437.949305,29.407,-1644.4889909581,-1653.6782327541,-1662.567525248,-1535.4850300771 +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_9055,NC(CCC#C)C#N,4.96922,0.89919,0.79617,2.5404,71.75,-0.2645,0.0227,0.2872,1365.7667,0.129481,-342.759447,-342.750409,-342.749465,-342.793526,32.006,-1574.362977681,-1582.912160297,-1591.802707809,-1468.630848726 +gdb_28534,c1cc(nc(c1O)N)O,3.16916,1.40387,0.97356,2.2088,73.79,-0.1864,-0.0022,0.1843,1126.3637,0.114332,-454.021275,-454.013424,-454.01248,-454.053117,31.051,-1561.805267573,-1570.210123119,-1578.507047117,-1458.401197008 +gdb_45050,O=C1CC2NC2C11CN1,2.58332,1.83416,1.25803,2.752,72.76,-0.2445,-0.0282,0.2164,996.1854,0.137933,-417.98513,-417.977814,-417.97687,-418.017017,28.746,-1675.4571876171,-1685.9754934751,-1695.458409483,-1558.9664168571 +gdb_32207,CCc1cccnc1O,2.78668,1.44528,1.02633,0.9344,82.08,-0.2274,-0.0159,0.2115,1174.3684,0.149819,-402.031361,-402.023289,-402.022345,-402.064142,30.933,-1853.0717275401,-1864.0048168471,-1874.08072886,-1730.7645758591 +gdb_31718,CCc1nc(co1)NC,5.47445,0.84962,0.7782,1.0039,80.17,-0.1909,0.0193,0.2102,1527.0486,0.159618,-419.2455,-419.236136,-419.235192,-419.280502,33.604,-1838.499086033,-1849.509358947,-1860.178266965,-1710.592044036 +gdb_131810,c1[nH]nc(n1)CCCO,5.63044,0.67019,0.63963,1.9286,73.93,-0.2565,0.0121,0.2686,1720.022,0.149316,-435.289601,-435.280656,-435.279711,-435.324891,31.394,-1717.568689098,-1727.95270803,-1738.027992534,-1596.2197436601 +gdb_114024,OCC1NC1CCC=O,4.49977,0.58448,0.55784,2.2615,77.48,-0.2491,-0.0221,0.227,1951.2285,0.169434,-440.260355,-440.250243,-440.249299,-440.297463,35.15,-1859.749050809,-1871.1784997351,-1882.440403758,-1726.530145127 +gdb_42992,O=C1C(CC2CN12)C#C,2.80526,1.52476,1.18324,3.7983,74.58,-0.2465,-0.0172,0.2294,1050.5757,0.124362,-400.71578,-400.70795,-400.707006,-400.748568,29.654,-1655.3844297251,-1664.692270722,-1673.582190725,-1546.4526323791 +gdb_33909,N#CC12CN1C1CNC21,4.05742,1.30329,1.18988,5.2058,74.07,-0.247,-0.0054,0.2416,1040.9694,0.126149,-396.851294,-396.844218,-396.843274,-396.882715,27.957,-1579.545574512,-1589.3259297861,-1598.215849789,-1469.395782197 +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_31260,CNc1c(ocn1)NC,2.38427,1.38449,0.94565,1.7892,76.81,-0.1911,0.022,0.2131,1267.7726,0.148715,-435.277759,-435.26857,-435.267626,-435.312474,32.54,-1710.13772752,-1720.368634256,-1730.444546269,-1588.427964407 +gdb_54801,CC(=O)N1C2CC2C1=N,2.58415,1.61147,1.08158,0.8519,76.14,-0.2504,-0.0136,0.2368,1104.289,0.13559,-418.009367,-418.001042,-418.000098,-418.04263,30.946,-1690.66612325,-1700.551272527,-1710.034188535,-1575.038804874 +gdb_118428,CCCC(CO)C(C)=O,2.25866,0.94333,0.78136,2.3066,82.7,-0.2362,-0.0057,0.2305,1604.5098,0.202418,-425.452372,-425.440821,-425.439877,-425.489897,40.399,-2128.5029978921,-2141.6957471081,-2154.7366391461,-1975.797427724 +gdb_75873,CC1C(=O)CC=CC1=O,2.25039,1.62793,1.19832,3.5349,75.78,-0.2453,-0.0635,0.1818,1072.8782,0.135675,-421.88338,-421.875032,-421.874088,-421.916718,30.891,-1772.4832567061,-1782.354600785,-1791.837516793,-1657.263191671 +gdb_21735,c1c2c(nco2)no1,5.62886,2.31588,1.6408,3.8359,53.26,-0.2645,-0.0552,0.2093,676.0063,0.063358,-413.43566,-413.430801,-413.429857,-413.464607,18.699,-1098.859875314,-1104.698846559,-1110.0314180411,-1029.508208143 +gdb_69600,CC12COC3(CC3)C1N2,3.43242,1.30644,1.21651,1.2504,79.4,-0.2311,0.0912,0.3223,1125.1799,0.171612,-403.1201,-403.11199,-403.111046,-403.152328,32.359,-1908.413628777,-1921.09997823,-1932.361882253,-1772.388502847 +gdb_60315,CC(C)OCC(=O)C#N,3.72918,0.81184,0.72599,3.2281,74.87,-0.2737,-0.0894,0.1843,1564.8224,0.143716,-439.099056,-439.088772,-439.087828,-439.135487,35.54,-1758.8750965321,-1768.419508422,-1778.495420435,-1638.602329029 +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_124682,CC(C=O)N1N=CN=N1,3.99236,1.0883,1.00851,2.5505,67.35,-0.2777,-0.0493,0.2284,1171.8236,0.112389,-450.117465,-450.109265,-450.108321,-450.151686,28.168,-1461.290248444,-1469.47547584,-1477.772399838,-1359.018831624 +gdb_63725,CC1(C)CC2(OC12)C=O,3.19335,1.18481,1.03727,2.7952,77.78,-0.258,-0.0377,0.2204,1215.717,0.15632,-423.008393,-422.999385,-422.998441,-423.04179,34.06,-1850.5874194091,-1861.8217130361,-1872.4906210541,-1722.0334156331 +gdb_79417,CN1C2C3CC2(O3)C1=N,3.12045,1.53677,1.2417,3.92,76.72,-0.2387,0.0,0.2387,1032.1569,0.134612,-417.836895,-417.829049,-417.828105,-417.869252,30.071,-1582.4383910021,-1592.6241170901,-1602.107033098,-1466.2425494721 +gdb_104882,CCC1(CCCC1)OC,2.24176,1.29878,1.09561,0.9795,88.25,-0.2426,0.0819,0.3245,1308.76,0.229063,-389.504875,-389.494793,-389.493849,-389.54003,38.344,-2297.7823357681,-2313.6746287021,-2327.90151275,-2130.4746311701 +gdb_83545,CN1C2CCC1C21CO1,2.27315,1.94184,1.36828,1.4896,78.74,-0.2186,0.0816,0.3002,1021.1784,0.172006,-403.090023,-403.082226,-403.081282,-403.121835,31.27,-1889.540040584,-1902.4228003541,-1913.684704377,-1753.25387091 +gdb_47933,C1CNCC(=O)COC1,2.08901,1.67654,1.14247,3.9663,75.36,-0.2174,-0.0229,0.1944,1130.6733,0.17261,-440.280149,-440.271648,-440.270704,-440.3136,32.369,-1872.169963955,-1884.61032988,-1895.872233903,-1736.65625786 +gdb_67469,CC12C3COCC1OC23,2.62223,1.67416,1.56411,2.731,74.46,-0.2245,0.0815,0.306,976.6056,0.160436,-422.985017,-422.977479,-422.976535,-423.016665,29.862,-1835.9187690251,-1848.0755008821,-1858.7444089001,-1706.267252008 +gdb_98147,CNC(=[NH2+])[C-](C#N)C#N,2.17484,1.3663,0.84433,8.5748,79.48,-0.2206,-0.02,0.2006,1289.8797,0.112738,-413.03351,-413.023703,-413.022758,-413.068552,33.911,-1545.283583112,-1552.4610310541,-1560.757327543,-1443.783374853 +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_123992,C1NC1C1=CN=CN=N1,4.57466,1.17398,1.00106,3.0816,74.18,-0.2345,-0.0683,0.1662,1143.7179,0.115236,-412.965875,-412.958811,-412.957867,-412.998039,26.167,-1502.842011897,-1511.7407170261,-1520.037641024,-1399.535832736 +gdb_53217,CC#CC1OC(=O)C1C,3.33792,0.91122,0.81291,4.6018,78.03,-0.2616,0.0103,0.2718,1453.2896,0.133706,-421.834187,-421.824507,-421.823562,-421.870627,33.085,-1741.6142064691,-1750.64970856,-1760.131997059,-1628.340674352 +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_69147,CC12NC1C(=O)N1CC21,2.8629,1.67655,1.30684,4.8318,72.08,-0.2361,-0.0167,0.2194,996.343,0.136923,-417.982031,-417.974568,-417.973624,-418.013677,29.437,-1673.512537226,-1683.938599261,-1693.421515269,-1556.870536797 +gdb_38068,C1CC2(O1)C=CC1NC21,3.55018,1.44588,1.27797,1.0273,77.0,-0.2362,-0.0008,0.2354,1029.9574,0.149416,-401.905906,-401.898656,-401.897712,-401.937808,28.71,-1774.3475859451,-1785.7964876501,-1795.872399663,-1651.488853853 +gdb_100863,CCN(C)C(C=O)C=O,2.36882,1.07752,0.89528,2.1871,76.97,-0.2162,-0.0421,0.1741,1389.7471,0.166518,-440.280855,-440.270184,-440.269239,-440.317183,36.944,-1872.612985309,-1883.691656704,-1894.952933218,-1738.904622607 +gdb_70165,CC12NC1CC(=O)C2=O,2.62151,1.70273,1.17436,5.5044,69.44,-0.2312,-0.0822,0.149,1035.1206,0.123612,-437.900021,-437.891937,-437.890993,-437.932698,30.27,-1634.321462631,-1643.469288833,-1652.359208836,-1525.0639881141 +gdb_28450,Cc1cc(c(nc1)C)N,3.06491,1.32923,0.93877,2.9641,88.84,-0.2046,-0.007,0.1975,1264.7685,0.1602,-382.147153,-382.138161,-382.137216,-382.180739,34.014,-1913.461311173,-1924.7056449441,-1935.373925453,-1784.9217401041 +gdb_126333,CCc1c[nH]nc1NC,2.06067,1.48417,0.92665,1.5776,82.83,-0.1878,0.0393,0.227,1312.2719,0.172212,-399.351999,-399.342379,-399.341435,-399.386779,34.972,-1893.057228529,-1904.795411883,-1916.057315906,-1758.273315401 +gdb_132836,c1cnc(c(n1)C#N)F,3.06782,1.59505,1.04942,4.6373,67.43,-0.2934,-0.0987,0.1947,1003.0549,0.06727,-455.748407,-455.741809,-455.740865,-455.779828,23.983,-1282.432613192,-1288.069526539,-1293.994466517,-1205.541425386 +gdb_18176,N#CC1=CCC2CC12,4.67343,1.6117,1.30439,4.6091,72.98,-0.2517,-0.0423,0.2094,914.3592,0.120988,-325.545176,-325.538663,-325.537719,-325.575805,25.235,-1588.852788,-1598.098505606,-1606.396057113,-1487.9493408 +gdb_67234,CC12C3CC1N(C=O)C23,3.76677,1.25154,1.17646,4.2158,77.76,-0.2285,0.0206,0.2491,1108.7176,0.147843,-401.912444,-401.904612,-401.903668,-401.944806,30.032,-1778.450239787,-1789.533931254,-1799.609843267,-1655.8801618351 +gdb_73655,NC12COCC1OC2=O,2.69914,1.60838,1.3245,2.8561,63.6,-0.251,0.0015,0.2525,983.1322,0.125492,-475.033715,-475.025869,-475.024925,-475.066335,28.961,-1581.539798114,-1590.8363439491,-1599.726263952,-1471.990531912 +gdb_73367,CC12CC3CC1C3CO2,2.46927,2.09055,1.579,1.4558,80.71,-0.2335,0.0914,0.3249,951.4309,0.185561,-387.092834,-387.085792,-387.084848,-387.123667,30.134,-2039.908139727,-2054.1538490451,-2066.008749073,-1896.6302647751 +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_64404,CC1(O)CCOC1C=O,2.22734,1.56853,1.15638,3.657,71.34,-0.2469,-0.0311,0.2158,1116.4573,0.157004,-460.173935,-460.164702,-460.163758,-460.208148,34.267,-1817.790661524,-1828.883138117,-1839.552046135,-1689.49268142 +gdb_46355,O=C1CCC1C1COC1,3.33086,1.09199,0.86908,3.1622,75.69,-0.2413,-0.0252,0.216,1320.4082,0.158665,-423.008536,-422.999792,-422.998847,-423.044253,31.041,-1850.6771531961,-1862.0771091991,-1872.745389708,-1723.5789703001 +gdb_99297,CNC(=O)CCN1CC1,5.81198,0.61882,0.59823,2.3688,81.89,-0.2289,0.0357,0.2646,1915.9171,0.181731,-420.407638,-420.397267,-420.396323,-420.445062,35.985,-1939.8995203611,-1952.0549972,-1963.909897228,-1800.14134339 +gdb_23647,Cc1cccc(n1)F,3.63412,1.90774,1.26074,2.7632,66.68,-0.2501,-0.028,0.2222,901.8677,0.107962,-386.763952,-386.757222,-386.756277,-386.795206,25.034,-1492.9010143191,-1501.1213822191,-1508.825310212,-1398.9064412091 +gdb_67312,CC12C3CN1C3C2C#N,3.23843,1.45717,1.23258,5.265,77.53,-0.2486,0.0229,0.2715,1038.301,0.136253,-380.791334,-380.783743,-380.782799,-380.823284,29.346,-1690.524306216,-1700.8706746081,-1710.353590616,-1574.329092195 +gdb_67213,CC1(O)C2C3NC1C23O,2.68096,1.71777,1.31813,2.255,71.32,-0.2131,0.0694,0.2825,1001.3375,0.146673,-438.998336,-438.990164,-438.989219,-439.030272,32.926,-1695.672390052,-1706.5421009501,-1716.617385454,-1572.578969594 +gdb_2064,C1CNC(=O)C=C1,5.0588,2.61575,1.79821,4.175,59.88,-0.2393,-0.0314,0.2079,680.8172,0.11637,-324.625415,-324.619449,-324.618505,-324.655101,22.623,-1406.375680836,-1415.074838103,-1422.780021114,-1313.751587382 +gdb_18917,OC12C3CC4C(C14)C23,3.94084,2.34348,2.07423,1.3333,66.29,-0.2187,0.0798,0.2985,714.9387,0.132111,-346.55247,-346.54659,-346.545645,-346.581928,25.036,-1605.3581572271,-1615.889640774,-1624.779560777,-1497.086499349 +gdb_24702,c1c2c(ncn1)CCO2,3.83001,1.61437,1.15301,3.063,73.54,-0.2354,-0.0381,0.1974,994.4139,0.116622,-416.867871,-416.861353,-416.860409,-416.899376,24.8,-1602.2187297,-1611.460682252,-1619.75760625,-1498.859212274 +gdb_37103,C1C23CC=CC12C1NC31,3.68523,1.6443,1.55122,1.65,79.18,-0.1923,0.0165,0.2087,918.5409,0.149892,-364.721107,-364.714594,-364.71365,-364.751422,28.118,-1795.0604030171,-1806.9724063641,-1817.048318377,-1671.4618378141 +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_27072,c1c[nH]c(c1NC=O)N,3.08027,1.26229,0.89973,6.0147,76.12,-0.1898,0.0244,0.2141,1222.4644,0.126444,-434.120149,-434.111765,-434.110821,-434.153283,31.34,-1611.578653944,-1620.537599937,-1629.42751994,-1502.247760874 +gdb_102495,CCC(CO)C(C)(C)O,1.66809,1.36213,0.94315,1.8386,85.32,-0.2562,0.0704,0.3266,1423.2803,0.225182,-426.628469,-426.616581,-426.615637,-426.665325,43.986,-2238.6628303511,-2253.421214522,-2267.64809857,-2072.16649489 +gdb_59140,CC(C)C1C2C3CC3N12,3.03727,1.23945,1.13003,1.5057,85.34,-0.2134,0.0649,0.2783,1218.9451,0.193815,-367.11532,-367.106473,-367.105529,-367.148619,34.861,-2041.7473686061,-2055.7489769231,-2068.196872956,-1893.2793667151 +gdb_21252,Cc1cc([nH]n1)OC,6.94345,1.26713,1.08626,2.7954,68.34,-0.2095,0.0462,0.2557,1082.3854,0.130878,-379.935535,-379.927393,-379.926449,-379.968307,28.944,-1548.1839297101,-1557.294732881,-1566.185280393,-1441.3756228201 +gdb_44675,N=C1NC2C=CCOC12,3.23853,1.53247,1.16306,4.1544,76.01,-0.2306,-0.0004,0.2302,1047.2175,0.137623,-417.990394,-417.982766,-417.981822,-418.022777,29.203,-1678.760394993,-1689.0829180431,-1698.565834051,-1562.580868697 +gdb_121450,CCCN=C1CC(C)O1,5.18525,0.65144,0.61319,2.3667,87.85,-0.2438,0.0337,0.2775,1931.4797,0.192795,-404.36077,-404.350566,-404.349622,-404.397441,36.466,-2059.093599893,-2072.2430509881,-2084.690947021,-1912.4855346781 +gdb_92505,OC1CC2CCC2(O)C1,2.40279,1.57261,1.38568,1.7989,76.97,-0.2436,0.0684,0.3121,1057.0654,0.183394,-424.229073,-424.220661,-424.219717,-424.26163,34.034,-1988.7234856151,-2002.1088800941,-2013.963780122,-1846.2714125071 +gdb_40487,C1OC1C12NC3C1OC23,3.89524,1.33455,1.20684,0.7167,68.38,-0.2418,0.0502,0.292,1030.7439,0.12414,-437.733885,-437.726924,-437.72598,-437.765669,27.011,-1530.069627407,-1539.922146216,-1548.812066219,-1420.2517873531 +gdb_56818,CC1C(C(O)C#C)N1C,2.37537,1.25068,0.94752,1.3323,81.88,-0.2202,0.0278,0.248,1299.2484,0.167404,-403.070267,-403.059712,-403.058768,-403.105989,38.192,-1877.1429727801,-1888.295062728,-1899.556966751,-1743.3103632961 +gdb_118098,CCOC(C)C1(C)CO1,2.75143,0.92298,0.86207,1.6387,82.6,-0.2518,0.0836,0.3354,1521.1153,0.202191,-425.408953,-425.398023,-425.397079,-425.445519,39.352,-2101.2571846211,-2114.8396169261,-2127.880508964,-1947.9498333221 +gdb_56387,CC(=O)C#CC(O)C#N,3.23957,0.71946,0.6278,2.2085,73.33,-0.2779,-0.0728,0.2051,1704.6203,0.097381,-436.667739,-436.657798,-436.656854,-436.704726,32.996,-1488.9050370071,-1495.1104735081,-1502.814401501,-1395.723088052 +gdb_46700,O=C1NCC2C3CC1C23,2.95084,1.76087,1.35154,3.9798,74.49,-0.2272,0.0326,0.2598,966.3754,0.151575,-401.962867,-401.95591,-401.954966,-401.99424,28.027,-1810.091126094,-1821.723887936,-1831.799799949,-1686.900441741 +gdb_21192,CNc1[nH]nc(n1)N,6.85636,1.31565,1.11889,3.4302,64.3,-0.1908,0.0517,0.2425,1031.8526,0.1215,-392.18707,-392.17912,-392.178176,-392.21918,28.815,-1396.545124842,-1404.886601979,-1413.184153486,-1295.338590795 +gdb_129786,c1nc2c(onc2o1)N,3.67606,1.67782,1.15293,3.3078,63.75,-0.2166,-0.026,0.1906,943.9774,0.080016,-468.790559,-468.784146,-468.783202,-468.821224,24.896,-1268.767349699,-1275.408277446,-1281.926213429,-1184.37303678 +gdb_30029,CC1C=CC2=COC=C12,3.2113,1.57929,1.12225,1.1309,81.37,-0.2067,-0.0074,0.1993,1064.6795,0.138401,-384.726042,-384.718961,-384.718017,-384.757391,28.33,-1810.4280984271,-1821.0951239181,-1830.578039926,-1694.2159416631 +gdb_14012,O=CC1NC11COC1,4.52403,1.28974,1.1876,2.5434,62.98,-0.2542,-0.0357,0.2185,1008.8807,0.117914,-399.748806,-399.741368,-399.740423,-399.781152,26.524,-1443.280740144,-1451.9447569071,-1460.241680905,-1342.9426785531 +gdb_76311,CC1C(O)C(C)C1C#N,2.44684,1.35912,1.10715,2.6121,78.15,-0.271,0.0294,0.3003,1170.9555,0.170012,-403.158563,-403.148825,-403.147881,-403.19293,35.946,-1932.5495074441,-1944.214272245,-1955.476176268,-1797.866623265 +gdb_107490,COC12CC1OC21CC1,2.31229,1.69716,1.27061,1.2733,75.69,-0.2237,0.0742,0.2979,1071.7663,0.157261,-422.945957,-422.937385,-422.936441,-422.978983,32.788,-1811.4082674851,-1822.916155036,-1833.585063054,-1682.62145787 +gdb_26795,C#Cc1cc(c(o1)N)N,3.75074,1.11507,0.86451,1.4558,83.48,-0.1887,-0.0134,0.1753,1270.7097,0.112504,-416.797814,-416.789157,-416.788213,-416.830716,32.763,-1558.257331687,-1566.157042488,-1574.453966486,-1455.774444334 +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_9634,CC1(NC1CO)C#C,4.2663,1.19954,1.07823,1.5899,71.85,-0.2422,0.031,0.2732,1121.4076,0.140294,-363.798941,-363.790019,-363.789075,-363.83243,32.645,-1611.074136708,-1620.584663112,-1630.068206629,-1498.338379804 +gdb_33807,N#CC12OC(C=C1)C=C2,3.63125,1.56847,1.39197,4.9847,68.89,-0.2458,-0.0431,0.2027,916.7726,0.101717,-399.522505,-399.515985,-399.51504,-399.553191,26.529,-1534.445247664,-1542.798019963,-1550.501320447,-1437.565388172 +gdb_95214,CC1OCC2CC2C1O,2.43096,1.69544,1.17734,1.8913,77.66,-0.2399,0.0739,0.3138,1107.7284,0.183706,-424.219807,-424.211256,-424.210312,-424.252606,33.764,-1982.9089872211,-1996.2071579491,-2008.062057977,-1840.6087712911 +gdb_76495,OC1C(O)C11CC(O)C1,3.23304,1.00173,0.95647,3.0465,72.29,-0.2312,0.0507,0.2819,1298.2149,0.157628,-460.115791,-460.106648,-460.105704,-460.149612,34.928,-1781.3047782281,-1792.4537306311,-1803.122638649,-1652.760814596 +gdb_127275,Cn1cc(c(n1)CO)O,3.36544,1.1854,0.90874,1.9696,73.0,-0.2045,0.0185,0.2229,1258.7048,0.136861,-455.156663,-455.14786,-455.146916,-455.190625,32.037,-1646.419836151,-1656.004408617,-1665.487324625,-1530.975122894 +gdb_17300,OC12CCC1C1OC21,3.10015,2.49737,1.91651,1.0081,63.05,-0.2464,0.0657,0.3121,749.7011,0.130082,-383.67095,-383.664261,-383.663317,-383.70134,26.826,-1543.0295707841,-1553.052772041,-1561.943319553,-1435.086727622 +gdb_117322,COCC(=O)NC(=O)N,2.63924,1.03235,0.79706,5.9502,67.22,-0.242,-0.0077,0.2343,1416.2973,0.134643,-492.332507,-492.322556,-492.321612,-492.368695,34.403,-1620.0876759841,-1628.951240609,-1638.434156617,-1505.7837740891 +gdb_92535,CC1CC2COC2C1C,2.77206,1.43599,1.13574,1.7376,84.02,-0.241,0.0703,0.3113,1180.7123,0.207334,-388.291243,-388.282493,-388.281548,-388.324694,34.233,-2164.0689529941,-2179.0199824281,-2192.060246957,-2009.0629348321 +gdb_39060,C1C2CC=CC3CCC123,2.49979,1.85702,1.29596,0.207,87.83,-0.2335,0.0313,0.2648,1051.2045,0.185331,-349.94852,-349.941053,-349.940109,-349.9802,30.861,-2086.025658664,-2100.0053041661,-2111.860204194,-1943.5353075071 +gdb_8711,CCC(C)(CO)CO,2.41644,1.60188,1.25665,2.5405,73.95,-0.2605,0.0644,0.3249,1096.2561,0.197568,-387.334468,-387.323856,-387.322912,-387.369675,38.315,-1958.3652277041,-1971.258027618,-1983.70655116,-1813.332210079 +gdb_74917,CC1=CC2CC3C(C2)C13,2.92628,1.64928,1.46129,0.4076,86.67,-0.2132,0.0336,0.2468,1019.8312,0.186337,-349.984704,-349.977589,-349.976644,-350.015723,30.308,-2108.7314443201,-2122.9319729901,-2134.786245509,-1965.826309714 +gdb_32324,CCC1=COC(=N)N1C,2.94926,1.30539,0.97666,3.5914,79.58,-0.1835,0.0342,0.2177,1238.344,0.159154,-419.239151,-419.229776,-419.228832,-419.273645,33.94,-1834.5150313921,-1845.518401707,-1856.1873097251,-1706.289214823 +gdb_117256,CCOC(=N)C1CCC1,3.70552,0.84785,0.72538,1.3455,84.56,-0.2557,0.0354,0.2911,1639.0256,0.194066,-404.35377,-404.343947,-404.343002,-404.389745,35.566,-2054.701036893,-2068.089568917,-2080.536837441,-1907.656225414 +gdb_45607,N=C1NC=C(C#N)C1=O,3.68508,1.28594,0.95329,8.2805,73.11,-0.2565,-0.1081,0.1484,1110.0254,0.078724,-431.711321,-431.703784,-431.702839,-431.743625,27.199,-1355.72064432,-1361.65687946,-1368.174187934,-1272.610842324 +gdb_57083,NC(C#N)C1CCC=C1,2.4128,1.40581,1.18109,4.3078,79.47,-0.245,0.0033,0.2483,1137.2996,0.160896,-382.087054,-382.078186,-382.077242,-382.121027,32.847,-1875.748647782,-1887.070792669,-1897.739700687,-1747.451922696 +gdb_22612,CC1C2CC2(C)C1=NO,2.23009,1.55896,1.02793,1.0613,83.68,-0.2272,0.0173,0.2445,1212.2181,0.16917,-403.088719,-403.079283,-403.078339,-403.122463,35.697,-1888.7217688481,-1900.5760413671,-1911.83794539,-1753.6479465621 +gdb_119419,CCCC12CC1(O)CC2,3.11303,0.92408,0.82813,1.0674,86.85,-0.2375,0.0819,0.3194,1527.9671,0.204659,-388.269614,-388.259726,-388.258782,-388.304575,37.417,-2150.4965608331,-2164.7334850251,-2177.774377063,-1996.4380812611 +gdb_87149,CN1CC1(C)C1(C)CC1,2.62641,1.21245,1.17399,1.0715,89.46,-0.221,0.084,0.305,1264.131,0.215428,-368.374729,-368.364496,-368.363552,-368.409347,39.345,-2204.186230873,-2219.095217204,-2232.729105247,-2043.174951581 +gdb_52475,CC#CC#CC(O)C#C,4.4448,0.55336,0.50424,2.2573,95.95,-0.2389,-0.0238,0.2151,2122.1388,0.108613,-383.398884,-383.388466,-383.387522,-383.437816,35.312,-1605.4761289191,-1612.2720513891,-1620.568975387,-1507.3933346741 +gdb_73150,CC12COC1CC21CO1,2.61733,1.59009,1.35069,0.781,74.67,-0.2482,0.0597,0.3079,1031.975,0.158104,-422.971545,-422.963313,-422.962369,-423.004274,31.63,-1827.4649677771,-1839.1862083881,-1849.855116406,-1698.491787989 +gdb_87405,CN1CC(O)C11CC1O,2.32594,1.50773,1.07473,1.4681,76.28,-0.2,0.0674,0.2674,1170.8036,0.168981,-440.225263,-440.215766,-440.214822,-440.259282,35.842,-1837.728504981,-1849.543871942,-1860.805775965,-1702.571223998 +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_4904,Cc1[nH]cc(n1)CO,6.47065,1.23132,1.04798,1.9101,67.95,-0.2052,0.0405,0.2457,1100.6884,0.130989,-379.962759,-379.954425,-379.953481,-379.996438,29.208,-1565.267234726,-1574.2575561691,-1583.148103681,-1459.028078499 +gdb_15429,CCCC1OC1CC,4.69862,0.8594,0.80944,1.6354,79.66,-0.256,0.0957,0.3517,1541.4748,0.198615,-350.199878,-350.190052,-350.189107,-350.235248,34.968,-2010.584644157,-2023.971293654,-2036.419189687,-1865.9099341711 +gdb_47787,O=C1OCOCC1C#C,2.18737,1.75019,1.20435,3.373,66.99,-0.2639,-0.0099,0.254,1032.2108,0.112373,-457.752706,-457.744707,-457.743763,-457.785791,29.243,-1554.1509127911,-1562.4635245141,-1570.760448512,-1451.8870260791 +gdb_23498,ON=C1C2CN3C2CC13,3.38873,1.51788,1.31217,1.0263,75.58,-0.2317,0.0095,0.2411,989.321,0.138081,-417.90343,-417.896612,-417.895668,-417.934522,27.847,-1624.189702317,-1635.020507657,-1644.503423665,-1507.2000619021 +gdb_132946,Cc1cocc(c1=O)F,2.39264,1.75136,1.01749,4.0496,67.45,-0.247,-0.0446,0.2024,1072.8747,0.100331,-481.830498,-481.82284,-481.821896,-481.862789,28.33,-1506.4062630171,-1514.044302565,-1521.748230558,-1410.4168387961 +gdb_87145,CC1OC1(C)C1(C)CC1,2.6385,1.22174,1.13209,1.7435,85.51,-0.2557,0.089,0.3447,1265.8056,0.202887,-388.275702,-388.265408,-388.264464,-388.310477,38.91,-2154.3168356251,-2168.298991163,-2181.339883201,-2000.141639379 +gdb_118720,CCCC1(O)C2CCC12,2.60717,1.09866,0.91379,1.3271,85.57,-0.241,0.0722,0.3131,1413.528,0.204999,-388.261757,-388.252124,-388.25118,-388.296235,37.013,-2145.56622262,-2159.963161607,-2173.004053645,-1991.2046562011 +gdb_89704,CC1CC2(CC1C2)C=O,3.14247,1.2406,1.0769,2.8384,82.93,-0.2453,-0.0239,0.2214,1201.9829,0.18345,-387.098286,-387.089984,-387.08904,-387.131143,32.582,-2043.329318795,-2056.7843667731,-2068.639266801,-1901.3215220591 +gdb_67523,CC12C3CC3C1OC2=O,2.48114,1.83018,1.49568,4.2423,70.7,-0.2537,0.0081,0.2619,950.2126,0.136115,-421.8139,-421.806435,-421.805491,-421.845575,29.258,-1728.8839313861,-1739.3093659121,-1748.7922819201,-1612.6203188841 +gdb_63814,CC1(C)CC2C3CN3C12,3.02295,1.48535,1.31404,1.6199,84.64,-0.2193,0.0755,0.2947,1087.2393,0.19457,-367.141993,-367.133685,-367.13274,-367.174105,33.986,-2058.4849161631,-2072.8247518311,-2085.272020355,-1909.2720610891 +gdb_68251,OC12CN(C1)C1COC21,2.8586,1.87878,1.46107,1.6677,69.94,-0.231,0.0578,0.2888,924.3995,0.15002,-439.015291,-439.008531,-439.007587,-439.045997,28.378,-1706.311805147,-1718.0675587531,-1728.143470766,-1582.446548619 +gdb_16565,C1OC2OC1CC=C2,3.29521,2.62966,2.12246,1.8724,63.39,-0.2424,0.0072,0.2495,711.402,0.133796,-383.748094,-383.742241,-383.741296,-383.777828,23.764,-1591.43812508,-1601.985923861,-1610.875843864,-1483.083636014 +gdb_57400,CC(C)(C1=NCCO1)O,3.02035,1.22148,1.07878,2.5017,76.09,-0.2495,0.0222,0.2717,1221.3631,0.169793,-440.310791,-440.301136,-440.300191,-440.345506,35.37,-1891.398094733,-1903.114315272,-1914.375591786,-1756.677560014 +gdb_85686,CC1CC(C#N)C11CN1,2.44203,1.37346,1.05964,5.1185,80.08,-0.2569,0.0295,0.2863,1191.048,0.159699,-382.053513,-382.044777,-382.043833,-382.087073,32.892,-1854.701368413,-1866.1063444881,-1876.775252506,-1726.14548211 +gdb_75746,CN1C(=O)C=CC12CC2,2.91783,1.58894,1.12832,4.3656,80.95,-0.2238,-0.0261,0.1977,1081.344,0.148169,-401.982921,-401.974713,-401.973769,-402.015623,31.32,-1822.67519158,-1833.522939663,-1843.598851676,-1700.318466688 +gdb_98911,CNC(=O)CC#CC#C,3.61198,0.71249,0.59954,2.9169,88.98,-0.2437,-0.0268,0.2169,1764.8908,0.121743,-400.730545,-400.720453,-400.719509,-400.76711,34.806,-1664.64960011,-1672.538015749,-1681.427935752,-1558.087904257 +gdb_76359,CC1C(O)C1(C#N)C#N,2.05865,1.42937,1.20263,4.3737,72.09,-0.2856,-0.0121,0.2735,1105.4242,0.111069,-416.814698,-416.805542,-416.804598,-416.848517,32.606,-1568.8521936431,-1576.438777453,-1584.735701451,-1466.944732043 +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_187,c1c[nH]c(=O)[nH]1,9.01341,3.89637,2.72039,3.6997,43.39,-0.1951,0.0406,0.2357,444.2644,0.075511,-301.405558,-301.400597,-301.399653,-301.433583,18.314,-1023.999934141,-1029.774271959,-1035.108098459,-959.209002382 +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_10337,CC(=O)C(CO)CO,2.53466,1.63695,1.12182,3.5874,64.6,-0.2479,-0.0199,0.228,1078.6672,0.151322,-422.086743,-422.077198,-422.076254,-422.12144,33.544,-1666.9249477441,-1676.9324612761,-1687.009000798,-1548.0578004011 +gdb_84582,CC1C=CC2CC(=O)C12,2.24101,1.94539,1.22197,2.5729,80.35,-0.2371,-0.0196,0.2175,1052.1146,0.159685,-385.914499,-385.906545,-385.905601,-385.94716,31.05,-1928.343942126,-1940.2402577481,-1950.909165766,-1799.5841153981 +gdb_89577,OC1CC2(C1)COC=N2,3.76001,1.25382,1.11052,2.6561,72.41,-0.2461,0.0123,0.2584,1108.8334,0.149066,-439.085739,-439.07807,-439.077125,-439.118152,29.845,-1750.5185591791,-1761.7039071041,-1771.779191608,-1627.7244605141 +gdb_65299,OC1(CC11CCC1)C#N,2.5838,1.3715,1.14758,3.6458,77.45,-0.2711,0.0155,0.2865,1133.0582,0.14675,-401.932873,-401.924135,-401.923191,-401.966347,32.921,-1791.269621148,-1801.784789461,-1811.860701474,-1669.397333204 +gdb_118366,C1CC1N(CCO)C=O,2.09369,1.29679,0.94022,4.0352,76.88,-0.2346,0.029,0.2636,1310.5969,0.169887,-440.28094,-440.271143,-440.270198,-440.316534,35.087,-1872.666323574,-1884.293437835,-1895.554714349,-1738.497369266 +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_5107,Cc1ccc(n1C)C,3.326,1.97803,1.27008,2.0121,80.08,-0.1829,0.0494,0.2322,989.8518,0.165408,-327.976309,-327.967534,-327.96659,-328.009566,31.869,-1858.707385869,-1870.087889093,-1880.75742462,-1732.711108777 +gdb_46182,C#CC1(COC1=O)C#C,1.90187,1.67203,1.29387,3.5086,70.28,-0.2677,-0.0111,0.2566,1034.6301,0.086278,-419.366455,-419.358002,-419.357058,-419.399709,30.629,-1448.793406709,-1455.044651367,-1462.155583355,-1360.262554462 +gdb_90305,OC1CC2=CC3CC3C12,2.92152,1.69566,1.37326,1.4705,81.27,-0.2163,0.0192,0.2356,991.8905,0.160921,-385.848523,-385.841179,-385.840235,-385.879891,30.303,-1886.9434083421,-1899.222504454,-1909.891412472,-1757.372212477 +gdb_60122,CC(C)CC1C(C)C1O,2.6568,0.95283,0.82762,1.4174,89.33,-0.2429,0.0649,0.3078,1558.4723,0.226879,-389.484743,-389.473658,-389.472713,-389.520814,41.258,-2285.14932458,-2300.4122259871,-2314.638482526,-2118.416418226 +gdb_120708,C[NH2+]CC1NC1C([O-])=O,2.60114,1.17698,0.91393,6.5688,73.54,-0.239,0.0211,0.2602,1309.9033,0.160197,-456.346054,-456.337085,-456.336141,-456.380193,32.787,-1764.921773256,-1776.1792847161,-1786.8481927341,-1636.2171673201 +gdb_49077,O=CC12CCC3C1OC23,2.8417,1.73347,1.23346,2.9025,71.93,-0.2343,-0.0298,0.2045,996.3626,0.136522,-421.777105,-421.770025,-421.769081,-421.808685,27.864,-1705.7947377311,-1716.4617632221,-1725.94467923,-1589.4715118741 +gdb_115805,COC1CCC2(C)NC12,3.8343,1.06136,0.94297,1.9324,82.92,-0.2267,0.0769,0.3036,1346.1702,0.194688,-404.332822,-404.323697,-404.322753,-404.366459,34.936,-2041.5559783611,-2055.382511667,-2067.8304077,-1893.04405084 +gdb_56812,CC(C#N)C1C(C)C1C,2.21993,1.24838,0.9302,4.1319,86.4,-0.2772,0.0378,0.3151,1353.075,0.192847,-367.22596,-367.21546,-367.214516,-367.261514,38.126,-2111.174964366,-2124.1393003061,-2136.587196339,-1964.12199527 +gdb_82948,OC1C2CC3CC3C12O,2.15109,1.78512,1.49911,1.0076,73.86,-0.234,0.0682,0.3023,997.5952,0.159839,-422.989143,-422.981166,-422.980222,-423.020959,32.465,-1838.5078711591,-1850.3891265651,-1861.058034583,-1708.961775654 +gdb_77516,CC1C2(O)CC1(O)C=C2,2.39488,1.79155,1.29185,2.3082,75.47,-0.2304,0.0097,0.2401,1027.7075,0.157454,-422.988534,-422.979816,-422.978872,-423.020966,34.812,-1838.1257181781,-1849.5419894151,-1860.2108974331,-1708.966168217 +gdb_106774,CCC12NC1(C)CC2O,2.05991,1.51336,1.08964,2.1318,82.99,-0.2379,0.0714,0.3092,1240.0619,0.192687,-404.319431,-404.309477,-404.308533,-404.354111,37.39,-2033.153005342,-2046.4593336871,-2058.90722972,-1885.295569708 +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_111871,CCC1C2COCCN12,2.62522,1.30356,1.19959,0.3388,81.81,-0.2145,0.0838,0.2983,1194.5951,0.196098,-404.320892,-404.312276,-404.311332,-404.354143,33.304,-2034.0697959911,-2048.2157313781,-2060.663627411,-1885.3156499961 +gdb_36512,N#CCC1CCCC=C1,3.8922,0.94368,0.80311,4.3522,85.41,-0.2513,0.0132,0.2645,1427.0165,0.173105,-366.053414,-366.044942,-366.043998,-366.086921,32.199,-2003.243416366,-2015.70323507,-2026.965139093,-1868.276898119 +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_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_60761,CC(C=O)C(=O)NC=O,2.6375,1.16035,0.83205,4.636,68.99,-0.2542,-0.062,0.1921,1322.8856,0.121373,-475.08375,-475.07417,-475.073225,-475.119118,32.608,-1612.9372109291,-1621.145656158,-1630.034948652,-1505.112339459 +gdb_29267,Cc1cc([nH]c1)N2CC2,4.41755,1.01924,0.87454,1.624,85.12,-0.1779,0.0548,0.2326,1358.7796,0.160241,-382.078073,-382.069388,-382.068444,-382.111877,32.597,-1870.1129894531,-1881.5499684871,-1892.218876505,-1741.710215346 +gdb_74292,CC1=CC(C)(OC1)C#N,2.79911,1.18468,1.11071,4.7661,79.38,-0.2587,-0.0066,0.2522,1210.0523,0.146057,-401.975658,-401.96649,-401.965546,-402.009524,33.56,-1818.1175937131,-1828.3629331561,-1838.438845169,-1696.4912892971 +gdb_83993,OC1C2COCC=CC12,2.31566,1.75924,1.44547,2.4228,77.53,-0.2177,0.0126,0.2303,1002.0642,0.161415,-423.00432,-422.996668,-422.995723,-423.036274,30.662,-1848.0315752521,-1860.116771083,-1870.785051592,-1718.572075989 +gdb_13174,NC(C#N)C1COC1,3.64564,1.46083,1.11837,2.5097,64.71,-0.2575,0.0183,0.2758,1028.0578,0.131374,-379.89915,-379.89101,-379.890066,-379.932461,28.543,-1525.352014745,-1534.464072934,-1543.354620446,-1418.881935206 +gdb_112309,COC1OC(=N)C2CC12,2.90777,1.41245,1.05962,2.8405,74.19,-0.2585,0.0249,0.2834,1150.8697,0.148402,-439.088408,-439.080239,-439.079295,-439.121492,30.616,-1752.1933807001,-1763.064974125,-1773.140886138,-1629.820340574 +gdb_126764,CCn1c(=O)oc(n1)C,2.67189,1.34643,0.95565,3.0335,71.95,-0.2325,0.0064,0.2389,1243.8803,0.135605,-455.204154,-455.195266,-455.194321,-455.238501,31.49,-1676.22086607,-1685.752100271,-1695.23438877,-1561.017743778 +gdb_82804,CC1C2OC3CC(C3)C12,2.89053,1.5774,1.55593,1.2908,81.11,-0.2302,0.0802,0.3104,1003.3552,0.185387,-387.053265,-387.045913,-387.044969,-387.084605,30.758,-2015.0782361061,-2029.129417634,-2040.984317662,-1872.118508217 +gdb_24871,N=C1NC(=CC=N1)C#N,3.60684,1.27483,0.94192,2.3783,77.79,-0.2328,-0.0985,0.1343,1133.607,0.092212,-411.835933,-411.82876,-411.827816,-411.867968,26.589,-1421.644857333,-1428.698058493,-1435.808990481,-1331.628691283 +gdb_77528,CC1C2(O)CC1(O)CC2,2.29339,1.74301,1.25726,2.4399,77.79,-0.2417,0.0728,0.3145,1076.919,0.182188,-424.220529,-424.211614,-424.21067,-424.253138,35.719,-1983.3620487191,-1996.431806171,-2008.286706199,-1840.942606079 +gdb_51612,N=COC1CC2(CN2)C1,6.50491,0.71996,0.70529,4.0209,80.0,-0.248,0.0227,0.2707,1612.3895,0.159089,-419.161586,-419.152792,-419.151848,-419.196425,32.294,-1785.842295807,-1797.210248851,-1807.879156869,-1657.832969843 +gdb_66918,CC12CC3C1C3(O)C2=O,2.6128,1.76321,1.29679,3.411,72.39,-0.2281,0.0077,0.2359,1001.7765,0.134461,-421.794821,-421.78661,-421.785666,-421.827134,31.577,-1716.9116871751,-1726.8689999871,-1736.351915995,-1601.0484254151 +gdb_17422,CC12OC3C(C13)C2=O,3.02045,2.78088,1.84707,3.2945,60.74,-0.2276,-0.0021,0.2255,731.531,0.105991,-382.492194,-382.485609,-382.484665,-382.522722,25.324,-1431.201191894,-1439.512548599,-1447.217104101,-1336.715906746 +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_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_116525,CCN=C(C(=O)C=O)N,3.03323,0.93616,0.76369,4.9473,75.77,-0.2395,-0.1017,0.1377,1479.1193,0.1332,-455.162428,-455.15226,-455.151316,-455.198975,34.947,-1650.037425536,-1658.765448217,-1668.248364225,-1536.214823044 +gdb_81794,CC1C2CC2(C)C11CO1,2.03826,1.75977,1.288,1.9851,82.58,-0.2526,0.0897,0.3423,1114.9508,0.181261,-387.049816,-387.040905,-387.039961,-387.082857,34.681,-2012.9139575651,-2025.9868525621,-2037.84175259,-1871.0216224851 +gdb_88380,CC1OC1C(C)(N)C#N,2.13726,1.41818,1.18572,4.6094,75.62,-0.2636,0.0276,0.2912,1165.9293,0.157176,-419.192463,-419.182422,-419.181478,-419.2274,36.562,-1805.2178912,-1815.803340521,-1826.472248539,-1677.2700611181 +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_126239,CCc1c(nno1)C#N,2.1346,1.58914,0.96149,4.3131,71.25,-0.2872,-0.0665,0.2207,1166.549,0.10022,-432.867664,-432.859441,-432.858497,-432.90149,28.802,-1453.484663993,-1460.767533447,-1468.4714614401,-1357.9589689231 +gdb_60556,OC(C1CN1)C1(O)CC1,2.85829,1.21418,0.97896,1.8047,75.13,-0.2487,0.0644,0.3131,1251.7598,0.16944,-440.229455,-440.21994,-440.218996,-440.263795,35.979,-1840.359022709,-1852.1630945081,-1863.424998531,-1705.403172115 +gdb_43542,O=C1CC(C#N)C11CN1,2.63992,1.43487,1.05483,2.1401,71.71,-0.2674,-0.0531,0.2143,1100.1227,0.112378,-416.799867,-416.791824,-416.79088,-416.832986,29.303,-1559.545607664,-1567.830608991,-1576.127532989,-1457.1988897641 +gdb_45173,N=C1OC2CC3C2OC13,2.96333,1.95441,1.65931,3.6313,68.79,-0.248,0.0073,0.2552,854.2035,0.127215,-437.852059,-437.845964,-437.845019,-437.882371,25.437,-1604.224875973,-1614.620817576,-1623.51011007,-1493.483342671 +gdb_62931,CC1(O)C2CC1OCC2,2.63783,1.62353,1.52813,1.8003,76.83,-0.2378,0.0763,0.3141,1010.0042,0.184322,-424.219798,-424.211889,-424.210944,-424.251426,32.863,-1982.9033396401,-1996.6043711461,-2008.458643665,-1839.868310671 +gdb_38924,C1N2CC3OCC=CC123,3.2253,1.74598,1.27233,2.1187,79.1,-0.2245,-0.0007,0.2238,990.1716,0.149735,-401.902391,-401.895462,-401.894518,-401.933479,28.278,-1772.14189181,-1783.792223904,-1793.868135917,-1648.772367392 +gdb_128169,CNc1c(nno1)OC,2.59215,1.35476,0.92619,4.6477,71.47,-0.2053,-0.0147,0.1906,1243.5421,0.122297,-471.162609,-471.153175,-471.152231,-471.19791,32.146,-1501.546833321,-1509.846267355,-1518.736187358,-1393.319728582 +gdb_51855,O=COC1CCOC1=O,3.59398,1.12029,0.88976,5.9472,62.9,-0.2772,-0.0196,0.2576,1229.6558,0.112519,-494.959766,-494.951717,-494.950773,-494.993302,28.238,-1547.4070735681,-1555.6876823321,-1563.98460633,-1445.1701697431 +gdb_79151,CC1C2C3OC(C)C2C13,4.42133,1.18981,1.12411,1.4502,82.41,-0.2334,0.0985,0.3319,1187.1731,0.183502,-387.056001,-387.048095,-387.047151,-387.087998,31.84,-2016.79510073,-2030.498642272,-2042.3535423,-1874.2476462541 +gdb_106213,COC12C=CC3C1OC23,2.87367,1.82768,1.33952,2.447,71.85,-0.2266,-0.0101,0.2165,966.6846,0.134954,-421.72822,-421.720841,-421.719897,-421.760028,29.114,-1675.1189602661,-1685.598360566,-1695.081276574,-1558.938806461 +gdb_78613,CN1C2C3C(O)C2(O)C13,3.21105,1.45998,1.2098,1.0101,71.97,-0.2075,0.0585,0.266,1055.7771,0.146066,-438.974468,-438.966146,-438.965202,-439.00675,32.543,-1680.69500524,-1691.470589788,-1701.546501801,-1557.818702896 +gdb_16725,C#CC1CC2CC2O1,3.83222,1.73827,1.70721,1.5157,68.78,-0.2364,0.0368,0.2731,840.5238,0.130833,-346.551754,-346.544801,-346.543857,-346.58274,27.278,-1604.9088607831,-1614.7670271731,-1623.657574685,-1497.5960366571 +gdb_10543,CCOC1(CC1)C#N,2.98097,1.52655,1.14764,3.6218,69.93,-0.2727,0.0195,0.2922,1080.431,0.140507,-363.856257,-363.847642,-363.846697,-363.88979,30.824,-1647.0404425521,-1656.743614219,-1666.226530227,-1534.332296044 +gdb_37360,C1C2C3CC(COC3)N12,2.45182,1.93875,1.88974,1.4028,76.7,-0.2236,0.0826,0.3062,897.3662,0.175524,-403.119172,-403.112575,-403.111631,-403.149674,28.198,-1907.8313004251,-1921.4670709951,-1932.728975018,-1770.7230939611 +gdb_2634,C#CCCOC=O,15.36347,0.96061,0.95661,3.4488,57.61,-0.2789,0.0011,0.28,1133.2561,0.099399,-344.440065,-344.432332,-344.431387,-344.472938,25.81,-1302.337826181,-1309.039622301,-1316.151181798,-1218.451168043 +gdb_86670,CC1NC(C=O)C1(C)O,2.49244,1.25441,1.07586,1.9547,76.33,-0.2357,-0.0275,0.2082,1218.2277,0.168031,-440.276206,-440.266282,-440.265338,-440.310972,36.698,-1869.695695968,-1881.243116586,-1892.505020609,-1735.007164208 +gdb_61176,CC(C#N)C(O)CC#C,3.49009,0.84319,0.77806,4.9496,78.5,-0.274,0.0198,0.2938,1484.6481,0.144347,-401.926471,-401.916027,-401.915083,-401.962407,36.969,-1787.25230853,-1796.696946489,-1806.772858502,-1666.924947744 +gdb_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_79963,CC1C2C=CC(C)C12C,1.79815,1.73216,1.52957,0.2003,90.4,-0.2203,0.0219,0.2421,1117.8136,0.205736,-351.16317,-351.153941,-351.152997,-351.196122,36.588,-2220.3778456,-2235.0289257321,-2248.06981777,-2065.3147241191 +gdb_47833,N=C1CC=CCCCO1,2.51063,1.5235,1.05769,3.2907,82.65,-0.2478,0.0019,0.2497,1166.9758,0.173361,-403.160831,-403.152684,-403.151739,-403.1935,31.971,-1933.972697856,-1946.6358294761,-1957.89710599,-1798.224303395 +gdb_2677,CCC#CCCO,14.00689,0.78116,0.75371,1.4285,69.86,-0.2419,0.0575,0.2994,1496.5046,0.146553,-309.69376,-309.684636,-309.683692,-309.72965,30.404,-1597.524334871,-1606.9081044571,-1616.392275483,-1489.044971514 +gdb_61946,CC(CCC#N)CC#N,5.5837,0.58562,0.55151,0.8871,80.99,-0.3242,0.0203,0.3444,1903.8958,0.158272,-382.112746,-382.1026,-382.101655,-382.148953,35.294,-1891.87060901,-1902.3907973951,-1913.059077904,-1764.9757390301 +gdb_3153,O=C1OCC11CN1,4.5324,2.76917,1.98829,2.9514,51.04,-0.2739,-0.0074,0.2665,631.1622,0.091204,-360.503577,-360.497732,-360.496788,-360.533302,21.158,-1193.5880064451,-1200.585359304,-1207.104550305,-1114.103323942 +gdb_104334,COC1(C)OCC=C1C,2.14256,1.58572,1.23886,0.8042,80.96,-0.2397,0.0221,0.2618,1154.4395,0.18002,-424.238749,-424.228821,-424.227877,-424.273251,36.476,-1994.795262699,-2007.229353534,-2019.084253562,-1853.563694596 +gdb_130255,c1(c(=O)onc(n1)N)O,3.15694,1.51974,1.027,5.5366,61.31,-0.2427,-0.08,0.1628,1041.3815,0.078066,-505.953724,-505.946361,-505.945417,-505.985651,27.652,-1234.4790029211,-1240.523169609,-1247.041105592,-1150.620582688 +gdb_121578,CCOCC(=O)C#CC,5.22052,0.5608,0.51289,4.2815,85.19,-0.2539,-0.0449,0.209,2167.7105,0.154697,-423.008323,-422.997109,-422.996165,-423.047788,36.708,-1850.5434937791,-1860.393502552,-1871.06241057,-1725.797214615 +gdb_125098,CC1=C(NN=N1)C1CO1,3.07682,1.32074,0.98764,4.2232,72.02,-0.2439,-0.007,0.2368,1168.3674,0.124953,-434.047689,-434.03953,-434.038586,-434.081525,28.968,-1566.109351804,-1575.209487322,-1584.099407325,-1457.218970052 +gdb_61837,CC1CC1C(O)CC=O,3.23472,0.79791,0.7292,3.6427,80.12,-0.2404,-0.0183,0.222,1615.781,0.179314,-424.220807,-424.210244,-424.2093,-424.257628,37.36,-1983.5364962211,-1995.5721188411,-2007.427018869,-1843.7601214891 +gdb_33048,CCOc1c[nH]c(=O)o1,4.69567,0.90016,0.77756,4.0855,68.73,-0.2045,0.0375,0.242,1434.3744,0.123467,-475.070043,-475.061248,-475.060304,-475.104708,31.137,-1604.3359450661,-1613.03698486,-1621.926904863,-1496.069934769 +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_73501,CC12OCC3OCC1C23,2.96179,1.80075,1.46209,1.7941,73.7,-0.2337,0.0826,0.3163,957.089,0.161126,-423.022944,-423.015675,-423.014731,-423.054309,29.281,-1859.7183028681,-1872.043834646,-1882.712742664,-1729.8892008041 +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_109180,OCC1=CCC(O)CC1,3.95571,0.90071,0.76007,1.7035,81.37,-0.2287,0.0329,0.2616,1494.2583,0.182772,-424.238449,-424.229037,-424.228093,-424.272624,35.438,-1994.6070099991,-2007.3648954781,-2019.219795506,-1853.170246453 +gdb_24300,C1C2NC2C2=NC=CN12,4.04011,1.64114,1.27248,4.2064,74.47,-0.212,0.0244,0.2364,953.5524,0.129264,-396.942277,-396.936058,-396.935114,-396.972796,25.276,-1636.638225859,-1646.956356346,-1655.846276349,-1525.922420426 +gdb_65804,CC1(COC1)CCC#C,3.43447,0.81403,0.75496,1.6437,84.42,-0.2467,0.0518,0.2985,1569.3425,0.180261,-387.037921,-387.02791,-387.026966,-387.073864,36.435,-2005.44973801,-2017.8323731071,-2029.687273135,-1865.3784340481 +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_59370,CC(O)C1OC(C)C=C1,2.98617,1.12201,0.91866,0.8846,81.03,-0.2288,0.0165,0.2452,1346.0657,0.180803,-424.236764,-424.227117,-424.226172,-424.271359,36.158,-1993.5496573341,-2006.160078198,-2018.014350717,-1852.376447568 +gdb_121856,CCCCC(C)C#CC,3.73285,0.5294,0.47896,0.1309,99.74,-0.2387,0.0646,0.3033,2407.8868,0.226027,-352.350288,-352.338042,-352.337098,-352.390106,42.25,-2337.453454748,-2351.9884457151,-2366.215329763,-2173.3278482891 +gdb_4383,CC1=CC=CC(=N)O1,3.57049,2.02543,1.30276,3.5777,74.36,-0.2077,-0.0417,0.166,906.9683,0.119898,-362.707996,-362.700976,-362.700032,-362.739156,26.633,-1554.347950617,-1563.2748936511,-1571.572445158,-1453.5216870241 +gdb_42086,C1CC2(CCC=C2)CO1,3.67709,1.17056,1.13904,1.5574,83.54,-0.2326,0.0252,0.2578,1181.1176,0.185203,-387.107404,-387.09946,-387.098516,-387.141203,30.963,-2049.050945857,-2062.7306420571,-2074.585542085,-1907.6342625991 +gdb_110721,CC12CC=CC1C2CO,2.32264,1.42126,1.13252,1.7493,83.11,-0.2288,0.0149,0.2437,1187.9217,0.182863,-387.086147,-387.077252,-387.076308,-387.119519,34.503,-2035.711987044,-2048.7949221851,-2060.649822213,-1894.0273574431 +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_57665,CC(O)(CC=O)C1CO1,3.49993,0.94254,0.89107,3.1996,72.01,-0.2447,-0.0216,0.2231,1351.0741,0.1557,-460.149588,-460.139849,-460.138904,-460.184617,35.357,-1802.5126999011,-1813.28765694,-1823.955937449,-1674.7267671411 +gdb_110490,COC1C2C3C=CC1N23,3.29012,1.53646,1.35554,1.57,75.17,-0.2144,0.0004,0.2149,1004.1946,0.14891,-401.891268,-401.883884,-401.88294,-401.923257,28.787,-1765.1621092031,-1776.5269247021,-1786.602836715,-1642.357970394 +gdb_57933,CC(N)C(=O)OC(C)=N,3.27428,0.9159,0.88929,2.3105,73.93,-0.249,-0.0116,0.2375,1424.6944,0.156768,-456.381311,-456.370666,-456.369722,-456.418489,36.803,-1787.045858069,-1797.2516644451,-1807.9205724631,-1660.248251984 +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_42502,C#CC(=O)NCCC#N,6.6102,0.65162,0.62295,5.8313,75.08,-0.2771,-0.0432,0.2339,1686.6143,0.111002,-416.814322,-416.804741,-416.803797,-416.849946,32.908,-1568.616250259,-1575.936142744,-1584.233066742,-1467.841442404 +gdb_1730,CC#CC1(C)CN1,5.59294,1.44851,1.27462,1.7996,70.58,-0.2265,0.0456,0.2721,984.3284,0.135335,-288.596392,-288.588092,-288.587148,-288.630252,28.736,-1524.496719978,-1533.5090042361,-1542.400179257,-1421.37691099 +gdb_106174,CNC12C3OC1COC23,3.04306,1.4581,1.33948,2.6558,70.96,-0.2049,0.0716,0.2765,1034.9034,0.148413,-439.013513,-439.005829,-439.004885,-439.045968,29.64,-1705.196094145,-1716.372029435,-1726.447941448,-1582.428350858 +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_53783,C#CC(=O)C(=O)C(=O)N,2.89779,1.12348,1.02846,3.3549,63.71,-0.2511,-0.0978,0.1532,1166.9583,0.073828,-472.626273,-472.616927,-472.615983,-472.662102,31.605,-1326.5515159641,-1331.352587323,-1337.8705233061,-1245.757849687 +gdb_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_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_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_57996,CN(C)C(=O)OCC#C,3.85748,0.8493,0.70525,2.2377,77.14,-0.2408,0.0276,0.2684,1573.7469,0.144308,-439.08355,-439.072825,-439.07188,-439.121245,35.957,-1749.144941978,-1758.412622399,-1768.4879069031,-1629.665345851 +gdb_132652,c1c(c(cnc1N)O)F,3.19848,1.34848,0.94939,2.2793,69.37,-0.2025,-0.0147,0.1878,1128.4808,0.101793,-478.031174,-478.023621,-478.022677,-478.062897,29.463,-1471.4571492621,-1479.160449746,-1486.864377739,-1374.751109763 +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_76742,CC1C(O)C2(O)CC12C,2.01765,1.73483,1.14346,0.9402,78.83,-0.2423,0.0693,0.3116,1157.1321,0.179991,-424.20067,-424.190674,-424.18973,-424.234695,37.883,-1970.9003474881,-1983.291767711,-1995.146667739,-1829.369457592 +gdb_32616,CCn1cnc(=O)nc1,4.53316,1.05222,0.93442,8.7651,74.09,-0.2435,-0.0433,0.2002,1249.7162,0.125772,-434.120617,-434.112521,-434.111576,-434.154682,28.89,-1611.872328156,-1621.011996741,-1629.901289235,-1503.125645965 +gdb_87999,CC1CC11CCC11CC1,2.6435,1.29944,1.11785,0.163,90.35,-0.2387,0.0887,0.3275,1246.9579,0.205251,-351.121437,-351.112254,-351.111309,-351.155605,35.881,-2194.1900125031,-2208.8699580491,-2221.910222578,-2039.889941966 +gdb_15814,CCOC(=O)C1CO1,3.57586,1.34092,1.0567,1.9937,62.31,-0.2681,-0.0052,0.2629,1123.1215,0.128689,-420.885299,-420.8768,-420.875856,-420.919458,29.034,-1540.859644662,-1549.74642712,-1558.636974632,-1435.025859249 +gdb_96350,CC1CCOCC1(C)O,2.10725,1.61031,1.17837,0.5154,81.01,-0.2383,0.0707,0.309,1171.5296,0.2058,-425.443028,-425.433589,-425.432645,-425.476218,37.394,-2122.6395537961,-2137.15760202,-2150.198494058,-1967.213732113 +gdb_70373,CC1(NC2CC12O)C#C,2.42297,1.53972,1.34859,0.9928,78.1,-0.2183,0.0393,0.2576,1050.6846,0.145062,-401.858787,-401.849742,-401.848797,-401.891767,35.197,-1744.779989374,-1755.1025124241,-1765.177796928,-1622.5977119841 +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_100104,CCC(C)(O)CC(C)O,2.55265,0.94593,0.89184,3.2221,85.64,-0.2439,0.056,0.2999,1527.4657,0.225816,-426.641815,-426.630322,-426.629378,-426.677852,43.377,-2247.0375654651,-2262.043815691,-2276.270699739,-2080.027300133 +gdb_102431,CCC(CO)C#CC=O,2.35975,0.7556,0.59157,2.9919,84.24,-0.2643,-0.0593,0.2051,1833.8144,0.155806,-423.003959,-422.99292,-422.991976,-423.042276,36.919,-1847.8050445031,-1857.7648673511,-1868.4337753691,-1722.338385007 +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_47143,C1CC1C2=CCNC2=O,3.31508,1.32913,1.03159,3.5213,80.88,-0.2383,-0.0177,0.2207,1168.1829,0.149372,-401.990575,-401.982507,-401.981563,-402.023491,30.659,-1827.478145466,-1838.4137448091,-1848.489656822,-1705.2557075 +gdb_32680,CCC1CN2C=CN=C12,3.3908,1.2923,0.99762,3.5428,82.21,-0.2142,0.0416,0.2559,1214.7072,0.161462,-382.08026,-382.072081,-382.071137,-382.11375,30.355,-1871.485351636,-1883.2398502241,-1893.908758242,-1742.885539703 +gdb_53642,CC#CCOC(=N)C=O,5.83095,0.57557,0.52729,2.9847,77.92,-0.2601,-0.077,0.1831,2009.331,0.120983,-437.867438,-437.857277,-437.856332,-437.905352,33.411,-1613.8753368841,-1621.719826893,-1630.6091193871,-1507.904127 +gdb_99556,COC(C#C)C(C)C#N,2.1703,1.30868,0.86378,3.7933,78.57,-0.281,0.0161,0.2971,1331.7244,0.144174,-401.917161,-401.906776,-401.905832,-401.952845,36.418,-1781.4101997401,-1790.89186073,-1800.967772743,-1660.9247066861 +gdb_61966,CN(CCC#N)CC=O,5.33876,0.58265,0.55141,2.1164,78.44,-0.2463,-0.0374,0.2089,1917.3231,0.156581,-419.211057,-419.200691,-419.199747,-419.248036,35.279,-1816.885793546,-1827.267302442,-1837.93621046,-1690.219336842 +gdb_118076,COCC(C)C(C)CO,3.48984,0.70829,0.61603,0.3813,86.71,-0.2505,0.078,0.3285,1875.9241,0.225978,-426.61419,-426.602215,-426.601271,-426.652173,42.251,-2229.7026293401,-2244.4064202281,-2258.633304276,-2063.913496522 +gdb_120694,CCCC1CC1C(C)=O,3.02289,0.81121,0.72699,2.5419,88.17,-0.2397,-0.0097,0.23,1703.6172,0.203713,-388.313834,-388.303204,-388.30226,-388.350377,38.278,-2178.2450088131,-2192.0163213271,-2205.057213365,-2025.1792484791 +gdb_54510,NC(=O)C12CC1NC=N2,3.30604,1.4859,1.17079,3.66,69.79,-0.223,0.0152,0.2382,1028.2334,0.125892,-434.101599,-434.093651,-434.092707,-434.134005,30.477,-1599.9383619941,-1609.1709019111,-1618.060821914,-1490.150642372 +gdb_110308,OCC1C2C(O)C2C1O,2.51425,1.41042,1.36569,2.1841,70.2,-0.2369,0.0524,0.2892,1056.7287,0.16034,-460.118561,-460.110324,-460.10938,-460.150938,32.839,-1783.0429781581,-1794.760453715,-1805.429361733,-1653.5928915301 +gdb_7804,CN1CCCC(=O)C1,3.19936,1.78988,1.23011,3.1011,72.51,-0.2181,-0.013,0.2052,1004.7936,0.166517,-365.084376,-365.076593,-365.075648,-365.11641,29.586,-1789.844548209,-1801.846912852,-1812.51582087,-1662.824803938 +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_40297,C1OC11CCCOCC1,2.87858,1.3937,1.09904,0.9277,78.15,-0.2473,0.0805,0.3278,1160.1408,0.184246,-424.212077,-424.203885,-424.202941,-424.24472,32.237,-1978.0583426511,-1991.5817891101,-2003.436689138,-1835.660235317 +gdb_21823,c1c(onn1)NC=O,6.28439,1.4899,1.20437,6.0318,57.4,-0.2562,-0.0498,0.2064,890.2732,0.071969,-430.710275,-430.703581,-430.702637,-430.741946,23.236,-1122.236468091,-1127.811885556,-1133.737453043,-1047.600547631 +gdb_77069,CC1(C)NC(C#N)C1O,3.00684,1.19018,1.05689,4.5286,76.36,-0.248,0.0124,0.2604,1207.8459,0.157558,-419.200757,-419.191088,-419.190144,-419.23493,35.88,-1810.4224508461,-1821.241333515,-1831.910241533,-1681.9952038881 +gdb_105583,OCC1(CCC1=O)C#N,1.97065,1.56233,1.28293,3.1139,69.89,-0.269,-0.053,0.216,1069.0985,0.123027,-437.899697,-437.890807,-437.889862,-437.933694,31.916,-1634.1181497151,-1642.760203663,-1651.649496157,-1525.688987078 +gdb_98949,C#CC(=O)NC(=O)CO,4.22737,0.81397,0.68548,7.169,68.54,-0.2576,-0.0585,0.1991,1524.4265,0.097182,-473.818204,-473.808385,-473.807441,-473.854506,32.982,-1446.647325929,-1452.928691019,-1460.632619012,-1352.7795096371 +gdb_62010,NC(COC(N)=O)C#N,2.80017,0.97376,0.83997,2.6344,65.75,-0.2775,0.0193,0.2968,1379.2261,0.124193,-471.24981,-471.240027,-471.239083,-471.28643,33.959,-1556.26624563,-1564.346679023,-1573.236599026,-1448.866825262 +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_40843,C1CC1N=C2CN=CN2,5.6265,0.85214,0.78991,3.0795,84.08,-0.2135,-0.0011,0.2123,1455.0214,0.148634,-398.13378,-398.125371,-398.124427,-398.168209,30.872,-1756.465461972,-1767.186453237,-1777.26236525,-1634.832254957 +gdb_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_72552,CC12CC(CO1)NC2=O,2.37385,2.00063,1.50753,4.0431,71.32,-0.2296,0.0213,0.2509,942.5631,0.149521,-439.129841,-439.122352,-439.121408,-439.16134,30.038,-1778.1929610971,-1789.491260642,-1799.567172655,-1654.8253192061 +gdb_32227,CNc1ccccc1O,2.57223,1.51385,0.96137,1.3264,85.12,-0.1807,0.0196,0.2003,1206.0307,0.149315,-402.012857,-402.004434,-402.00349,-402.045559,32.61,-1841.460301004,-1852.1731346521,-1862.249046665,-1719.1035761121 +gdb_81130,CN1C2CC1(CC#N)C2,2.84885,1.35372,1.13007,3.4755,80.13,-0.225,0.0303,0.2553,1133.3744,0.159213,-382.010361,-382.001876,-382.000931,-382.043688,32.256,-1827.623100045,-1839.185580879,-1849.853861388,-1698.921004145 +gdb_62359,CC1(C#C)C2CC1C2=O,2.32469,1.86103,1.19432,3.1108,79.03,-0.2432,0.0052,0.2485,1042.3774,0.134064,-384.618333,-384.610045,-384.609101,-384.650801,32.265,-1742.8397315461,-1752.7493536741,-1762.232269682,-1627.3297573531 +gdb_52941,CC#CC12CC(C1)CC2,4.3734,0.89248,0.84836,0.1246,93.13,-0.2354,0.0557,0.2912,1476.2806,0.184019,-349.931904,-349.923215,-349.922271,-349.96645,33.12,-2075.59896912,-2088.8117986241,-2100.666698652,-1934.9070587571 +gdb_25213,c1c[nH]c(=O)c(=O)nc1,2.51645,1.85602,1.23202,6.4972,69.44,-0.2504,-0.0758,0.1746,960.4736,0.091024,-452.797827,-452.790677,-452.789733,-452.829733,26.359,-1421.932256455,-1428.9998903221,-1436.11082231,-1331.939308238 +gdb_89660,CC1CC2(CC12O)C#N,2.96938,1.25683,1.06038,4.6446,78.76,-0.2478,0.0192,0.267,1177.058,0.147133,-401.941768,-401.933052,-401.932108,-401.974866,33.187,-1796.8513137031,-1807.3802872141,-1817.456199227,-1674.7430823751 +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_100915,CCC(C)N(CC)C=O,1.78208,1.1275,1.0472,3.8807,86.47,-0.2351,0.032,0.2671,1426.6619,0.2154,-405.585554,-405.574219,-405.573274,-405.622979,40.3,-2199.804963035,-2214.0218069391,-2227.655067473,-2040.299077834 +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_4666,c1c(coc1N)C=O,7.42979,1.24531,1.06784,4.5557,63.96,-0.2051,-0.0435,0.1615,1018.245,0.09585,-398.63584,-398.628618,-398.627673,-398.667363,26.089,-1372.736178364,-1379.7586315831,-1386.869563571,-1285.252638638 +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_124475,CC(C)(c1cc[nH]n1)O,3.18262,1.22064,1.08606,2.7335,77.09,-0.243,0.0203,0.2633,1184.5507,0.159261,-419.236101,-419.227034,-419.22609,-419.269873,34.521,-1832.6011289421,-1843.797772029,-1854.466680047,-1703.922250875 +gdb_83683,OC1C2OCC2C1C#C,2.42386,1.67498,1.35099,2.4029,73.14,-0.2459,0.0365,0.2824,1001.0614,0.135586,-421.749987,-421.742033,-421.741088,-421.782627,30.761,-1688.777948669,-1698.896531294,-1708.378819793,-1573.119882352 +gdb_109035,CC1C2NC2C=C1CO,2.71963,1.31278,0.99444,1.8923,80.36,-0.2276,0.0148,0.2425,1230.508,0.171733,-403.125994,-403.117315,-403.116371,-403.159254,33.429,-1912.112166823,-1924.4414636551,-1935.703367678,-1776.734630181 +gdb_71442,CC12CC3N1C2CC3=O,4.02086,1.37483,1.21595,3.0747,75.18,-0.2404,-0.0211,0.2193,1050.8788,0.148549,-401.943221,-401.93573,-401.934786,-401.974963,29.641,-1797.76308428,-1809.060756316,-1819.136668329,-1674.803950748 +gdb_112122,COC1C=CCCC1C,2.07124,1.54599,1.03291,0.9034,88.11,-0.2416,0.017,0.2587,1271.8208,0.206222,-388.302711,-388.293217,-388.292273,-388.336924,35.995,-2171.265226206,-2185.7493889441,-2198.790280982,-2016.737369902 +gdb_113409,OCC1NC11C2CC1C2,4.22147,1.01739,0.95023,2.4059,80.07,-0.2425,0.0743,0.3169,1295.2642,0.172274,-403.059173,-403.051116,-403.050172,-403.092049,31.723,-1870.181387934,-1882.900995364,-1894.162899387,-1734.562887836 +gdb_99144,CNC(=O)CN1CC1C,3.5993,0.83628,0.7357,3.6786,81.68,-0.2299,0.0436,0.2734,1612.1605,0.181576,-420.412325,-420.402034,-420.401089,-420.448598,36.415,-1942.840655044,-1955.046332603,-1966.900605122,-1802.360215214 +gdb_63686,CC1(C)OC1COC=N,3.94083,0.78575,0.75782,4.3524,78.56,-0.2559,0.026,0.2819,1588.4247,0.167919,-440.268704,-440.258446,-440.257502,-440.304792,36.301,-1864.9881234501,-1876.325956062,-1887.587860085,-1731.1291585881 +gdb_1990,NC(=O)CC1CO1,6.61115,1.67245,1.42544,3.1767,53.99,-0.2423,0.0284,0.2707,818.7639,0.113328,-361.725394,-361.718223,-361.717279,-361.757171,25.498,-1332.437550384,-1340.379931797,-1348.085114808,-1240.869554577 +gdb_105504,[NH3+]CC1(CCC1)C([O-])=O,2.01421,1.64945,1.10947,6.0469,74.51,-0.2454,0.0293,0.2747,1158.9708,0.172208,-440.311867,-440.302988,-440.302044,-440.345608,33.676,-1892.0732944171,-1904.2764619401,-1915.5383659631,-1756.7415659321 +gdb_47368,O=C1CCCC(O1)C#N,2.48961,1.43841,1.14181,5.1876,68.89,-0.2792,-0.0115,0.2677,1090.7352,0.125441,-437.939662,-437.931735,-437.93079,-437.972813,29.138,-1659.1965469001,-1668.442892015,-1677.332184509,-1550.2365116491 +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_109934,COC1C(C)OC1(C)C,2.1069,1.40102,1.09672,2.0974,82.41,-0.2404,0.0769,0.3173,1274.6685,0.202269,-425.416113,-425.405377,-425.404432,-425.45168,39.274,-2105.7501490611,-2119.454318112,-2132.494582641,-1951.8159162711 +gdb_105664,OCC1(OCC1O)C#C,1.99954,1.45444,1.22047,2.9634,70.6,-0.2492,0.0136,0.2628,1121.2029,0.13326,-458.891786,-458.882411,-458.881466,-458.926015,34.449,-1641.0822445971,-1650.308509424,-1659.790797923,-1526.165266409 +gdb_123148,CCOCCOC(C)C,5.5153,0.48495,0.46089,0.1667,88.45,-0.2469,0.0842,0.331,2497.2455,0.225152,-426.621639,-426.609592,-426.608648,-426.660765,41.517,-2234.3769438811,-2249.035554121,-2263.262438169,-2069.30505385 +gdb_8135,OC12CC1OC(=N)C2,4.40734,1.74797,1.46567,2.9756,61.94,-0.2485,0.0221,0.2705,850.6267,0.119194,-399.795842,-399.78897,-399.788026,-399.82675,26.87,-1472.7962534681,-1481.8154403251,-1490.112991832,-1371.555833935 +gdb_109839,CCC1C(O)C1NC=O,2.66578,0.9767,0.83938,3.7146,78.18,-0.2319,0.0329,0.2648,1448.0356,0.169689,-440.291164,-440.281117,-440.280173,-440.327265,35.96,-1879.0819755901,-1890.552212601,-1901.814116624,-1745.231168345 +gdb_600,CC1NC1C#C,6.43371,2.81399,2.21821,1.6946,56.27,-0.2454,0.0378,0.2832,588.8624,0.107167,-249.294409,-249.287993,-249.287049,-249.324064,23.34,-1239.190340493,-1246.718565966,-1253.831380481,-1155.929936337 +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_59027,CC(O)C1=CCC2CC12,3.0035,1.18211,1.05596,1.7147,84.25,-0.2262,0.0192,0.2455,1251.8309,0.182614,-387.090647,-387.081666,-387.080722,-387.124398,34.56,-2038.535777544,-2051.564746911,-2063.419646939,-1897.088973854 +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_106284,COC12CC(O)(C1)C2C,2.7212,1.30817,1.05749,2.1059,79.36,-0.2394,0.0758,0.3152,1222.8127,0.180697,-424.170354,-424.160823,-424.159879,-424.204397,36.105,-1951.876784644,-1964.559996552,-1976.41489658,-1810.35718991 +gdb_125783,Cc1c2c(on1)CC=C2,3.3599,1.56381,1.08144,3.0232,77.17,-0.2178,-0.0174,0.2004,1076.773,0.125563,-400.75485,-400.747606,-400.746661,-400.786466,28.001,-1679.901206355,-1689.576767626,-1698.46606012,-1570.233968461 +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_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_7563,CC(=O)C1(CCC1)O,3.05213,1.89382,1.48534,2.7097,67.88,-0.24,-0.0115,0.2285,919.305,0.151581,-384.951003,-384.942379,-384.941435,-384.984335,31.893,-1718.4227288471,-1729.008805677,-1739.085345199,-1598.955055391 +gdb_114031,OCC1OC1COC=O,4.06598,0.70725,0.6802,3.6514,66.48,-0.2787,0.0014,0.2801,1632.3761,0.133555,-496.083626,-496.074085,-496.073141,-496.119805,32.582,-1624.7877183941,-1633.9091892181,-1643.392105226,-1510.838359084 +gdb_68458,CC12CC(CNC1=O)O2,2.40878,2.04369,1.34356,3.6504,71.45,-0.231,0.0191,0.25,975.9798,0.14916,-439.114941,-439.107174,-439.10623,-439.146892,30.486,-1768.843076997,-1779.9669290401,-1790.042841053,-1645.759069174 +gdb_10250,C(=O)N(C=O)C(=N)N,3.24593,1.68581,1.21274,4.1668,58.12,-0.264,-0.0497,0.2143,939.6972,0.094808,-431.956891,-431.948869,-431.947925,-431.989792,27.956,-1276.647607721,-1283.166798722,-1290.278358219,-1189.412561559 +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_6064,CC(=N)OCC(C)=O,4.95573,1.02471,0.86318,2.7416,67.0,-0.2588,-0.0236,0.2352,1316.3913,0.138559,-401.024153,-401.014576,-401.013632,-401.060167,32.151,-1615.720840853,-1624.819721353,-1634.30326487,-1504.313520502 +gdb_86048,CC1CC(O)(CC=O)C1,3.52467,0.94051,0.92153,2.5466,79.23,-0.2508,-0.0337,0.2172,1391.2654,0.18012,-424.234981,-424.225419,-424.224475,-424.269442,36.046,-1992.4308087871,-2005.094567916,-2016.949467944,-1851.1735128151 +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_112426,CCC1CC(=O)OC1C,2.52247,1.19645,0.89522,4.5837,78.26,-0.2595,0.0187,0.2782,1353.5292,0.182512,-424.289948,-424.280698,-424.279754,-424.324075,34.65,-2026.9230959901,-2039.782637927,-2051.6375379551,-1885.4562120121 +gdb_26387,CC(C)Nc1cnco1,4.2298,0.91271,0.89983,3.1271,79.17,-0.1971,0.0211,0.2182,1388.2682,0.159595,-419.238277,-419.229255,-419.228311,-419.273181,33.087,-1833.966588526,-1845.1914695181,-1855.860377536,-1705.9980506471 +gdb_76463,CC1C(C)C11C2CC1C2,2.6446,1.43731,1.15929,0.054,90.72,-0.2512,0.0823,0.3335,1193.5804,0.205892,-351.091095,-351.082198,-351.081254,-351.124245,35.006,-2175.150134425,-2190.0095475451,-2203.050439583,-2020.211259726 +gdb_60635,[NH3+]C1CC1C(O)C([O-])=O,2.66414,1.20022,1.09838,4.8709,67.48,-0.245,0.0222,0.2672,1178.3154,0.148653,-476.239872,-476.231272,-476.230327,-476.27371,32.551,-1710.5625511131,-1721.1630606501,-1731.2383451541,-1588.4066291011 +gdb_62482,CC1(O)C(=O)OC11CC1,2.39509,1.56911,1.29381,3.4635,68.67,-0.2591,0.0029,0.262,1047.7264,0.133318,-458.970199,-458.961322,-458.960378,-459.003454,33.086,-1690.287107814,-1699.825872123,-1709.308788131,-1574.75893586 +gdb_43002,O=C1C2NC2CC1C#C,2.32687,1.6606,1.29199,3.6726,74.46,-0.2327,-0.0273,0.2054,1022.5597,0.124388,-400.710442,-400.702593,-400.701649,-400.74304,30.027,-1652.034786683,-1661.330705009,-1670.220625012,-1542.983762627 +gdb_58493,CC(O)C1(O)CC1C#N,2.30354,1.29567,1.08143,5.8208,72.92,-0.2707,0.0221,0.2927,1191.3075,0.145256,-439.083135,-439.073481,-439.072537,-439.117436,35.794,-1748.8845257431,-1758.824268303,-1768.900180316,-1627.27516407 +gdb_23292,CC1CC2OC1C2=NO,2.61913,1.38538,1.1824,1.5024,75.01,-0.2488,0.0089,0.2577,1117.6833,0.147587,-439.01201,-439.003886,-439.002942,-439.044603,31.443,-1704.2529481181,-1715.1527794481,-1725.2286914611,-1581.571801073 +gdb_24261,C1C2NC3=C(NC=C3)C12,3.94205,1.57823,1.23245,1.804,78.91,-0.1628,0.0485,0.2113,994.2068,0.140156,-380.875506,-380.868801,-380.867857,-380.906237,28.044,-1743.342993764,-1754.2453351301,-1763.728251138,-1626.382846272 +gdb_18990,C1OC2C1C1OCC21,3.84111,2.26605,2.15622,1.9906,62.51,-0.2438,0.0597,0.3034,712.8647,0.132629,-383.668099,-383.662253,-383.661309,-383.697955,23.458,-1541.240542625,-1551.792733969,-1560.683281481,-1432.9626096571 +gdb_107825,CCC12COC3C(O1)C23,3.35726,1.47924,1.29013,2.1922,73.46,-0.2146,0.0741,0.2887,1044.4924,0.159535,-422.981694,-422.974036,-422.973092,-423.013749,30.361,-1833.8335566181,-1845.914987395,-1856.5838954131,-1704.437435764 +gdb_119094,COCC1(CO)CCO1,2.384,1.19508,0.94528,2.2721,75.23,-0.2377,0.0705,0.3082,1338.37,0.180987,-461.324935,-461.314972,-461.314027,-461.360334,35.733,-1912.2019006101,-1924.6134011211,-1936.4676736401,-1771.277184408 +gdb_915,N=C1OC=CC=C1,5.64138,2.86433,1.89976,3.2154,61.04,-0.2142,-0.0473,0.167,626.3181,0.092406,-323.407987,-323.402581,-323.401637,-323.437096,20.68,-1270.280273898,-1277.553730717,-1284.072921718,-1190.665069523 +gdb_73060,CC12COC1C2OC=O,3.50165,1.13656,1.01106,4.8876,69.65,-0.253,0.01,0.263,1202.0337,0.134156,-458.934483,-458.925941,-458.924997,-458.968,30.906,-1667.8749963701,-1677.6239761941,-1687.106892202,-1552.511231774 +gdb_120055,COCC1C2C3CC1N23,4.39292,0.95233,0.91837,2.5329,78.64,-0.2412,0.0814,0.3226,1358.2141,0.171782,-403.072001,-403.063758,-403.062814,-403.105605,30.848,-1878.2310733861,-1890.8339641421,-1902.095868165,-1743.0693998401 +gdb_69324,CC12CC1C(C)(O)CO2,2.82783,1.34964,1.27315,1.2805,77.85,-0.2273,0.0688,0.2961,1128.6062,0.181035,-424.22223,-424.213096,-424.212152,-424.25524,36.038,-1984.4294415281,-1997.3617745091,-2009.216674537,-1842.2616299971 +gdb_100898,COC(C#C)C(C)CO,2.35361,1.02456,0.82935,1.5142,81.09,-0.2582,0.0336,0.2918,1467.648,0.178551,-424.174755,-424.163561,-424.162617,-424.211174,39.766,-1954.6384517531,-1966.2781161941,-1978.133016222,-1814.6098184031 +gdb_27748,c1c(c([nH]c1N)C=O)O,2.31167,1.46366,0.89711,5.9342,77.18,-0.1896,-0.0176,0.172,1209.7258,0.113364,-453.996499,-453.987998,-453.987054,-454.029379,31.796,-1546.258104589,-1554.255079285,-1562.552003283,-1443.505388366 +gdb_35354,C#CC1CC2=NCCN12,3.06245,1.45254,1.20391,2.3071,79.26,-0.2241,0.0205,0.2446,1060.8603,0.137225,-380.818604,-380.810929,-380.809985,-380.850839,29.632,-1707.636476646,-1717.9301342821,-1727.41305029,-1591.6201026901 +gdb_121625,CCCNC(=O)C(C)O,3.71718,0.70082,0.64425,4.2503,80.49,-0.2529,0.0231,0.276,1835.5606,0.192347,-441.530029,-441.518967,-441.518023,-441.567955,39.072,-2028.6292929611,-2041.239713825,-2053.687609858,-1882.552727869 +gdb_62157,CC(CCC=O)OC=N,2.72313,0.72142,0.59686,3.6443,79.92,-0.2522,-0.0222,0.23,1829.1695,0.167674,-440.297819,-440.287215,-440.286271,-440.335295,36.206,-1883.2580479851,-1894.3787624831,-1905.6406665061,-1750.270065615 +gdb_18640,CC1C2COC(C)C12,2.75124,2.1321,1.74139,1.3845,74.31,-0.2429,0.0817,0.3246,886.8457,0.178153,-349.004857,-348.997071,-348.996126,-349.036399,30.383,-1888.5498313821,-1901.4394937511,-1912.701397774,-1754.8439787161 +gdb_75155,CC1=CCC(C)(C1)C=O,2.547,1.19486,1.10489,2.6121,84.84,-0.2333,-0.0173,0.216,1259.6151,0.180872,-387.127862,-387.118356,-387.117412,-387.162373,35.461,-2061.8885249791,-2074.5880521211,-2086.442952149,-1920.9186281291 +gdb_51399,N=COC1C2OC1C2=O,5.83929,0.88464,0.85582,3.1124,65.65,-0.2686,-0.0332,0.2353,1300.3971,0.098809,-473.737095,-473.729196,-473.728251,-473.770868,27.944,-1395.7506984481,-1403.2368808181,-1410.940181302,-1300.295911895 +gdb_23530,ON=C1C2CCC1C2O,2.31424,1.55377,1.21688,1.1857,75.27,-0.2493,0.0109,0.2603,1083.975,0.148462,-439.020865,-439.01287,-439.011926,-439.053196,31.545,-1709.8095403131,-1720.790320304,-1730.866232317,-1586.96398591 +gdb_83046,CC1C2OC=NC(C)C12,2.16299,1.84059,1.38628,1.9536,78.72,-0.2427,0.0278,0.2704,1040.6847,0.172251,-403.14987,-403.141514,-403.140569,-403.182468,32.386,-1927.0945717071,-1939.626553946,-1950.8878304601,-1791.301624107 +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_8222,CC(=O)NC1COC1,5.51475,1.01932,0.99037,3.0312,66.43,-0.2494,0.0251,0.2745,1214.5181,0.141328,-401.009452,-401.000712,-400.999767,-401.045275,29.592,-1606.495831044,-1616.119936577,-1625.602852585,-1494.968656474 +gdb_17212,C1NC11CN2CCC12,4.3134,1.79883,1.56046,2.3043,71.21,-0.213,0.0642,0.2772,868.496,0.155769,-343.904609,-343.897788,-343.896844,-343.935754,26.816,-1665.110819225,-1676.828294782,-1686.904834304,-1544.166617092 +gdb_68346,CC12CC(C1)C=C2C=O,2.81023,1.54222,1.18193,3.371,83.84,-0.2441,-0.0574,0.1867,1083.6244,0.159514,-385.881773,-385.873818,-385.872874,-385.914103,31.26,-1907.8080825921,-1919.7037707051,-1930.372678723,-1778.8405503851 +gdb_88126,CC1NC11CCOC1=N,2.59705,1.49098,1.11756,2.5626,77.42,-0.2432,0.0182,0.2615,1139.146,0.160995,-419.213768,-419.205405,-419.204461,-419.246744,31.761,-1818.5869704451,-1830.225379868,-1840.894287886,-1689.408595214 +gdb_49979,O=CC1OC11C2CC1O2,3.98006,1.12468,1.01248,1.9948,67.66,-0.2592,-0.0473,0.2119,1148.6308,0.110316,-457.660831,-457.653396,-457.652452,-457.693196,27.907,-1496.4985234161,-1505.165050215,-1513.461974213,-1393.782830224 +gdb_39881,C1NC11C2CC3CN2C13,3.90073,1.53314,1.4149,2.6925,79.13,-0.2258,0.0774,0.3032,974.4804,0.162761,-381.97948,-381.972979,-381.972034,-382.010044,27.704,-1808.2449946161,-1821.0524533061,-1831.720733815,-1677.809091349 +gdb_67963,CC12CCOC1C(=N)N2,2.29489,1.81198,1.3095,4.3053,76.7,-0.2315,0.0297,0.2613,1039.4697,0.160521,-419.209794,-419.20166,-419.200716,-419.242154,31.912,-1816.0932496791,-1827.875358663,-1838.544266681,-1686.5283289041 +gdb_93054,CC1CC=CC=CC1=O,2.49092,1.58643,1.02093,3.2952,86.37,-0.2387,-0.0692,0.1695,1169.3638,0.16032,-385.929917,-385.921559,-385.920615,-385.963041,31.936,-1938.0188758881,-1949.6616778741,-1960.330585892,-1809.549585827 +gdb_117998,CCCC(C)C(N)C#N,3.24934,0.76886,0.65383,4.8181,86.88,-0.2594,0.0256,0.2849,1760.7543,0.204622,-384.487969,-384.476762,-384.475818,-384.524788,40.246,-2126.6411786891,-2140.0497910011,-2153.090683039,-1973.3884206731 +gdb_106816,COC12CC1(C)CCC2,2.35532,1.53424,1.12739,0.9596,85.8,-0.2414,0.0875,0.3289,1205.6466,0.205724,-388.292144,-388.282795,-388.28185,-388.325706,36.226,-2164.6343386031,-2179.2094901461,-2192.249754675,-2009.69797394 +gdb_11031,CC1C=CC2(C)OC12,4.24169,1.77891,1.45985,1.7449,72.5,-0.2411,0.0049,0.2459,916.6389,0.153266,-347.803634,-347.795981,-347.795036,-347.835048,29.646,-1762.623207789,-1773.8192233671,-1783.89513538,-1642.207995743 +gdb_96546,CC1CCCCOC1C,2.17541,1.46888,1.02809,1.1575,88.73,-0.2402,0.0787,0.3189,1300.1714,0.230519,-389.507545,-389.498099,-389.497155,-389.541274,37.338,-2299.4577847981,-2315.7491734561,-2329.976057504,-2131.2552523661 +gdb_50929,O=COC(C#N)C1CN1,1.92678,1.38884,0.89132,2.3938,67.53,-0.2733,-0.0312,0.2421,1257.2331,0.111547,-453.93368,-453.924829,-453.923885,-453.968655,30.171,-1506.838616718,-1514.6159632641,-1522.912887262,-1405.4005318501 +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_79079,CN1C2C3C=CC1C23C,2.74446,1.73975,1.47497,0.53,84.16,-0.2013,0.0118,0.2131,1003.6646,0.171393,-365.972018,-365.964092,-365.963148,-366.003779,32.049,-1952.166693802,-1964.96913242,-1976.231036443,-1816.104544841 +gdb_77197,CC1C(OC1C#N)C#C,3.69212,1.05509,0.8861,4.2242,76.38,-0.277,-0.0184,0.2586,1273.3378,0.122256,-400.704586,-400.695576,-400.694632,-400.738953,32.308,-1648.3600939791,-1656.927474356,-1665.817394359,-1540.419133344 +gdb_68844,CC12CC1(C)C1CN1C2,2.35023,1.77834,1.37338,1.6372,84.99,-0.2251,0.0828,0.3078,1065.4042,0.194911,-367.192775,-367.184249,-367.183305,-367.22512,34.308,-2090.351078201,-2104.5541169071,-2117.00201294,-1941.2844327241 +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_53833,NC(=N)C(=O)CC1CO1,3.17204,1.07957,0.8643,2.5356,71.06,-0.2389,-0.0607,0.1782,1314.1548,0.135534,-455.140608,-455.131601,-455.130657,-455.175071,32.804,-1636.345179156,-1645.801739786,-1655.284655794,-1521.214847908 +gdb_40462,C1OC1C12CC3C(C1)N23,3.6847,1.40193,1.30768,2.3939,74.56,-0.2468,0.0771,0.3239,1020.3735,0.148894,-401.864227,-401.857099,-401.856155,-401.896051,28.163,-1748.1936383341,-1759.719096137,-1769.79500815,-1625.28596054 +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_40614,C1OC1C1C2C3CN3C12,3.68311,1.31872,1.16238,2.859,75.19,-0.2235,0.057,0.2804,1086.4808,0.147964,-401.815561,-401.808155,-401.807211,-401.847912,29.046,-1717.6552853401,-1729.006295641,-1739.082207654,-1595.078304789 +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_43206,O=C1C2CCC2C1C#C,2.34096,1.63838,1.18647,2.8428,78.66,-0.2366,-0.027,0.2096,1072.4861,0.134916,-384.64633,-384.638192,-384.637248,-384.679616,30.845,-1760.408101019,-1770.411849497,-1779.894765505,-1645.4114291881 +gdb_122351,CCOCC1C(C)C1C,3.11777,0.76471,0.70526,0.8325,90.87,-0.2454,0.0807,0.3261,1784.0616,0.226776,-389.477443,-389.4661,-389.465156,-389.514795,40.422,-2280.56850888,-2295.669512965,-2309.896397013,-2114.639441555 +gdb_133735,CCC(C#C)C(F)(F)F,2.078,1.34325,0.98106,1.9258,63.07,-0.2783,0.0368,0.3151,1212.344,0.118328,-532.233807,-532.22432,-532.223376,-532.268641,33.975,-1565.681390666,-1573.9488217411,-1582.8387417441,-1458.0912075621 +gdb_115233,C1CC(=O)CCC1CO,3.71729,0.93428,0.7958,3.6356,78.92,-0.2323,-0.0087,0.2236,1439.0446,0.18329,-424.263559,-424.254462,-424.253518,-424.297624,34.257,-2010.3637609891,-2023.319311803,-2035.174211831,-1868.857971453 +gdb_122388,OCCCC1C2COC12,4.55287,0.67131,0.65839,1.8815,78.99,-0.2334,0.0769,0.3103,1757.6956,0.181991,-424.170278,-424.160902,-424.159958,-424.205669,34.138,-1951.8290939601,-1964.6095697631,-1976.464469791,-1811.155381358 +gdb_16410,O=C1OCC2CC1O2,3.7284,2.30183,1.81814,4.3421,56.68,-0.2502,-0.0035,0.2467,730.6206,0.109238,-419.687148,-419.681191,-419.680247,-419.717221,23.004,-1416.860728717,-1425.565533565,-1433.270089067,-1321.833903302 +gdb_84884,CC1C=CCOC11CC1,2.22286,1.79234,1.29517,1.084,83.64,-0.2401,0.024,0.2641,1084.8268,0.183029,-387.085642,-387.077259,-387.076315,-387.118121,33.454,-2035.3950949991,-2048.7993147481,-2060.654214776,-1893.150099861 +gdb_64395,CC1(O)COCC1C#C,2.22641,1.53152,1.13676,1.9151,76.65,-0.248,0.0472,0.2952,1136.5307,0.157593,-422.993592,-422.984393,-422.983449,-423.027582,35.137,-1841.2996587,-1852.4140981081,-1863.083006126,-1713.117767761 +gdb_6203,CC1(COC(=N1)N)C,3.76411,1.57889,1.47655,1.4112,69.19,-0.2207,0.0607,0.2815,949.9868,0.154155,-381.158464,-381.150152,-381.149207,-381.191084,31.472,-1687.731263657,-1698.512495786,-1708.588407799,-1567.456613627 +gdb_88281,CC1CN1C(=O)C1CN1,3.49077,1.0607,0.9642,3.7486,78.45,-0.2519,-0.0013,0.2505,1293.67,0.159297,-419.184396,-419.175384,-419.174439,-419.21871,32.739,-1800.155776097,-1811.3869321791,-1822.055212688,-1671.817007908 +gdb_71642,CC12CC3C4C(C1)N4C23,3.06209,1.88696,1.61364,1.7248,80.15,-0.2229,0.0807,0.3036,923.4328,0.173777,-365.971495,-365.964726,-365.963782,-366.00206,29.01,-1951.8385065951,-1965.3669731261,-1976.628877149,-1815.02585687 +gdb_14928,N#CC1COCCO1,4.69631,1.50531,1.2129,3.9686,62.17,-0.2615,0.0073,0.2688,948.8248,0.120375,-399.799461,-399.79252,-399.791576,-399.830704,25.774,-1475.067208539,-1484.043097275,-1492.340648782,-1374.037004521 +gdb_71805,CC12CC3C4CC4C1N23,3.4238,1.58532,1.46756,1.5541,80.72,-0.2207,0.0781,0.2988,991.2591,0.173514,-365.963406,-365.956319,-365.955375,-365.994421,29.833,-1946.7625862941,-1960.0915049631,-1971.353408986,-1810.2323156191 +gdb_38706,C1C2CC3CC12CC=C3,2.56172,2.07822,1.56132,0.1006,86.02,-0.2356,0.0244,0.2601,947.4684,0.18685,-349.951411,-349.944737,-349.943793,-349.981786,29.542,-2087.8397871831,-2102.3170473221,-2114.17194735,-1944.5305367811 +gdb_17423,OC12CC3C(C13)C2=O,3.20776,2.6593,1.8436,2.7413,60.93,-0.2434,0.0041,0.2474,722.1482,0.107359,-382.507699,-382.501423,-382.500478,-382.537782,25.01,-1440.9307189391,-1449.4359759251,-1457.139903918,-1346.1661922861 +gdb_99360,C(CC#N)CC(=O)CO,6.88244,0.52153,0.49199,6.8236,73.96,-0.258,-0.0225,0.2355,2100.9164,0.144579,-439.109566,-439.09905,-439.098106,-439.147356,35.179,-1765.470216122,-1774.869045924,-1784.944957937,-1646.05023335 +gdb_123528,c1cnn2c1ncnc2,4.19223,1.80284,1.26069,0.6813,73.27,-0.242,-0.0639,0.1781,891.9734,0.094451,-411.841692,-411.836058,-411.835114,-411.871667,22.305,-1425.258681664,-1433.277619175,-1440.388551163,-1333.949847074 +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_35911,N#CC1CCOC2CC12,3.03266,1.36785,1.05835,3.402,75.39,-0.2591,0.0348,0.294,1125.9803,0.149792,-401.951432,-401.943721,-401.942776,-401.983797,29.822,-1802.915560679,-1814.075180735,-1824.150465239,-1680.347365254 +gdb_56330,C(CC(=O)N)CNC=O,4.82281,0.54246,0.51516,2.6979,74.63,-0.2487,0.0259,0.2746,2068.4144,0.158179,-456.409231,-456.398479,-456.397535,-456.447939,36.075,-1804.565909349,-1814.704572262,-1825.37348028,-1678.728392034 +gdb_52825,CC#CC1(C)COC1=O,2.66453,0.99852,0.94974,4.0686,77.65,-0.2514,0.0048,0.2563,1363.6205,0.133696,-421.831457,-421.821736,-421.820792,-421.867952,33.383,-1739.9011068991,-1748.9108811211,-1758.393797129,-1626.6620877771 +gdb_24314,C1C2CCC3=CN=C1N23,2.78085,2.39726,1.50766,3.5707,77.56,-0.2021,-0.0171,0.185,868.1755,0.140252,-380.836982,-380.830821,-380.829877,-380.867191,25.669,-1719.168837048,-1730.4125433101,-1739.895459318,-1601.8811298581 +gdb_58599,CC(O)C1(CC#C)CC1,2.1586,1.28088,1.02977,1.2548,83.89,-0.2563,0.0514,0.3077,1277.6399,0.179606,-387.044043,-387.033828,-387.032884,-387.079131,38.58,-2009.291348108,-2021.5459713691,-2033.400871397,-1868.683523951 +gdb_103427,CCC1(O)C2CC2C1C,2.19483,1.38455,1.26692,1.1514,84.82,-0.2408,0.0726,0.3134,1199.6975,0.204354,-388.267815,-388.258102,-388.257158,-388.30159,37.93,-2149.367672142,-2163.714410409,-2176.755302447,-1994.564966896 +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_9909,CCCCC1(CC1)C,4.42444,0.86601,0.82125,0.121,85.98,-0.261,0.0853,0.3464,1545.8305,0.22244,-314.273441,-314.263527,-314.262583,-314.308312,36.824,-2193.079321573,-2208.1884832751,-2221.822998827,-2034.976546496 +gdb_93913,CC1OCC(C)N=CO1,2.74594,1.41433,1.11787,1.5196,77.08,-0.2416,0.0177,0.2593,1165.9887,0.171211,-440.298774,-440.289976,-440.289032,-440.332204,33.296,-1883.8573190801,-1896.1113148321,-1907.373218855,-1748.330435296 +gdb_81934,OC1C2NC2C(=O)C1O,2.54958,1.66971,1.32911,3.5841,64.27,-0.2439,-0.041,0.2029,973.0076,0.125681,-475.010157,-475.002677,-475.001733,-475.041943,29.413,-1566.756941092,-1576.2831552211,-1585.173075224,-1456.684332384 +gdb_25578,c1cnc([nH]1)OCC=O,7.24342,0.75841,0.68947,4.0156,68.47,-0.2134,-0.0349,0.1785,1523.1402,0.11222,-453.978597,-453.970184,-453.96924,-454.013651,29.053,-1535.024438471,-1543.076633959,-1551.373557957,-1433.635926814 +gdb_95430,OC1CCC=C(C1)C=O,2.62963,1.19175,0.8482,2.6785,80.44,-0.2493,-0.0522,0.1971,1328.875,0.159689,-423.062676,-423.054106,-423.053162,-423.095938,32.502,-1884.6504904561,-1896.1596330251,-1906.828541043,-1756.011772965 +gdb_41350,C1OC2CC3OCC12O3,3.18333,1.87925,1.56684,1.1708,66.36,-0.2561,0.066,0.3222,875.3995,0.138574,-458.929904,-458.92362,-458.922676,-458.960304,26.077,-1665.0016326591,-1676.1675278051,-1685.6504438131,-1547.68192251 +gdb_46008,C#CC1=CCC(=O)NC1,4.93938,0.98965,0.83282,3.1525,81.41,-0.2424,-0.0274,0.2151,1306.4446,0.12474,-400.767354,-400.758992,-400.758047,-400.800945,30.925,-1687.7475788911,-1696.7215851001,-1705.610877594,-1579.319671272 +gdb_86105,CC1OC(N)=NC1C=O,3.20094,1.24048,0.97505,3.0762,69.63,-0.227,-0.0262,0.2008,1188.9121,0.135415,-455.180492,-455.171565,-455.17062,-455.215296,32.286,-1661.372748112,-1670.879509462,-1680.361797961,-1546.456397433 +gdb_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_42163,O=C(C#N)C(=O)C1CN1,3.99036,1.01298,0.85895,3.125,66.77,-0.282,-0.1391,0.1429,1262.8912,0.088051,-452.73578,-452.727298,-452.726354,-452.770168,28.813,-1382.997205532,-1389.228997411,-1396.339929399,-1294.561734653 +gdb_11812,OC1C(=O)OC11CC1,3.60578,1.86336,1.40342,3.2386,58.2,-0.2632,-0.0035,0.2597,864.7367,0.105874,-419.673137,-419.66576,-419.664816,-419.704859,26.973,-1408.068700118,-1415.882442186,-1423.586997688,-1314.076637044 +gdb_124834,CC(O)CN1C=CN=N1,4.33822,0.97659,0.84774,5.0689,74.2,-0.2489,0.0086,0.2575,1357.9889,0.14812,-435.266198,-435.257436,-435.256492,-435.300447,31.802,-1702.883095971,-1713.38194905,-1723.457861063,-1580.880913664 +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_114491,CCC1CC2OC(=N)C12,2.73319,1.30357,1.03786,2.6375,79.79,-0.2574,0.0253,0.2826,1224.7829,0.171421,-403.139559,-403.131056,-403.130112,-403.173104,32.316,-1920.6243264081,-1933.0640648241,-1944.325968847,-1785.4256298311 +gdb_21425,N=C1NN=NNC1=O,3.41574,2.46885,1.43305,2.8232,57.99,-0.2573,-0.0559,0.2013,766.5885,0.073994,-426.86978,-426.86346,-426.862516,-426.900551,23.108,-1061.452181297,-1067.261659619,-1073.187227106,-985.891312571 +gdb_100502,CCN(C)C(=O)C#CC,3.50724,0.81214,0.70729,3.7181,88.82,-0.2346,-0.0128,0.2218,1676.6296,0.168085,-403.157713,-403.146441,-403.145496,-403.196084,37.819,-1932.016124794,-1942.718290789,-1953.979567303,-1799.845786651 +gdb_54180,CC1(CN1C=O)C(N)=O,3.33968,1.09264,0.94951,1.5342,70.86,-0.2501,-0.0168,0.2333,1235.5799,0.13432,-455.177571,-455.168163,-455.167219,-455.211984,33.898,-1659.5397943231,-1668.744723844,-1678.227639852,-1544.378087625 +gdb_73864,CC1=C(CC2(C1)CC2)C,2.85436,1.19784,0.93058,0.3438,93.59,-0.2158,0.0387,0.2545,1366.777,0.205139,-351.173841,-351.164312,-351.163368,-351.208202,36.557,-2227.073994139,-2241.5368215711,-2254.577713609,-2072.8950328391 +gdb_112090,OCC1C=CCC2NC12,3.02954,1.27383,0.99366,1.92,80.23,-0.2284,0.0246,0.2531,1220.3428,0.173154,-403.130554,-403.122216,-403.121272,-403.163617,32.295,-1914.9736078631,-1927.516885264,-1938.778789287,-1779.472451948 +gdb_1556,CC(CCO)C=O,5.01499,1.24325,1.06355,3.4376,61.53,-0.2471,-0.0198,0.2273,1079.6708,0.145663,-346.859809,-346.850881,-346.849937,-346.894188,29.991,-1565.045724049,-1574.5518578901,-1584.036028916,-1455.362170921 +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_78363,CN1C2C1C1(CO1)C2O,2.74547,1.44077,1.15328,3.4661,73.22,-0.2306,0.0734,0.3039,1116.2793,0.146333,-439.00076,-438.992473,-438.991529,-439.033452,31.882,-1697.1934718681,-1707.9910192311,-1718.066931244,-1574.574448214 +gdb_126052,CC1NC1C1=NOC=C1,3.76725,1.08306,1.03628,2.2615,74.68,-0.2534,-0.0091,0.2443,1204.9126,0.137071,-417.978599,-417.970714,-417.96977,-418.011648,29.422,-1671.358926338,-1681.520179575,-1691.003095583,-1555.597321036 +gdb_41570,C1OC2C1N1CC=CC21,3.05704,1.79385,1.64521,0.8308,75.03,-0.2117,0.0179,0.2296,897.0812,0.150465,-401.897877,-401.891336,-401.890392,-401.928718,26.76,-1769.309316184,-1781.2031217701,-1791.279033783,-1645.7847970431 +gdb_18870,CC1C2C3COC1C23,3.19389,2.44408,2.04197,1.5865,69.87,-0.2341,0.0904,0.3245,766.7602,0.155856,-347.777293,-347.770701,-347.769757,-347.807781,26.4,-1746.09399322,-1757.955795847,-1768.032335369,-1625.09770784 +gdb_14537,CC1(C#N)C2COC12,4.51652,1.60958,1.43525,3.5077,65.88,-0.2584,0.0197,0.2781,878.1352,0.118695,-362.630266,-362.623019,-362.622075,-362.661572,26.991,-1505.571676047,-1514.356174538,-1522.653726045,-1404.837028768 +gdb_62324,NC1(C#N)C2C3CN3C12,4.07335,1.29059,1.1399,2.9602,74.19,-0.2422,0.0112,0.2534,1058.5547,0.12496,-396.831324,-396.82364,-396.822696,-396.863215,29.989,-1567.014219782,-1576.4130495841,-1585.302969587,-1457.159356697 +gdb_125907,CC1CC2=C(NN=C2)O1,4.45994,1.2711,1.03941,2.8557,74.03,-0.2006,0.0411,0.2418,1132.5555,0.139006,-418.023758,-418.016298,-418.015354,-418.056059,28.673,-1699.696605269,-1710.1245498311,-1719.607465839,-1583.4656232351 +gdb_98649,OCC(=N)N1CC(=O)C1,4.78887,0.85225,0.73831,2.1965,72.56,-0.2468,-0.0499,0.1969,1453.1309,0.134422,-455.138073,-455.129127,-455.128182,-455.172585,32.064,-1634.754443841,-1644.24928252,-1653.731571019,-1519.6548605341 +gdb_12717,CC12OCC1NC2=N,2.97581,2.30361,1.76376,3.6887,66.8,-0.2331,0.0215,0.2546,805.7572,0.130819,-379.89095,-379.883679,-379.882734,-379.922129,27.714,-1520.206440945,-1529.863804455,-1538.753724458,-1412.398512218 +gdb_39204,C1C2COC3C=CCC123,2.78767,1.90904,1.3938,1.7187,79.27,-0.2429,0.0172,0.2601,965.7182,0.162173,-385.893117,-385.886217,-385.885273,-385.924137,28.514,-1914.9265446881,-1927.484254796,-1938.153162814,-1785.136975691 +gdb_78052,CC1C2C(C1C)C2(C)C,2.70197,1.1465,1.05595,0.0661,93.58,-0.2423,0.0899,0.3322,1357.2216,0.227526,-352.341296,-352.331137,-352.330193,-352.375293,39.694,-2331.81089382,-2347.6554960701,-2361.882380118,-2164.0325574721 +gdb_50992,C1CC1(CC#N)NC=O,2.0927,1.41115,1.03666,3.2992,72.85,-0.2636,0.0109,0.2745,1184.5415,0.135369,-418.034885,-418.025835,-418.024891,-418.06943,32.52,-1706.678897912,-1716.109103164,-1725.592019172,-1591.8560460741 +gdb_105984,CC12C3C4C3C1(CO)N24,2.75582,1.6171,1.24051,2.2893,74.68,-0.2168,0.062,0.2788,1048.2792,0.146587,-401.82777,-401.819676,-401.818732,-401.860386,31.281,-1725.3165427211,-1736.2358268301,-1746.311738843,-1602.9058520551 +gdb_153,C1CC1CO,12.75002,3.20516,2.88061,1.3201,46.01,-0.2601,0.079,0.339,468.6229,0.1143,-232.324966,-232.319256,-232.318312,-232.35363,20.059,-1174.141502535,-1182.112121853,-1189.225563877,-1092.752957726 +gdb_118654,CCOC(CCO)C#N,1.82818,0.9681,0.66352,3.0275,77.13,-0.2746,0.0161,0.2907,1691.1055,0.168337,-440.286022,-440.27514,-440.274195,-440.323209,37.26,-1875.8553243121,-1886.8015913081,-1898.062867822,-1742.6859918411 +gdb_19918,OCC1C2C3CN3C12,4.69136,1.46426,1.3305,1.8418,67.52,-0.2209,0.0633,0.2842,949.7797,0.142529,-363.74805,-363.74087,-363.739926,-363.779542,27.81,-1579.139576189,-1589.743223271,-1599.226766788,-1465.1506838121 +gdb_95079,CC1CCN2CC1(O)C2,2.31124,1.84493,1.26758,0.1354,80.61,-0.2083,0.0676,0.2759,1075.2218,0.196072,-404.327355,-404.319077,-404.318133,-404.35947,34.005,-2038.1253866581,-2052.4834200871,-2064.93131612,-1888.658390439 +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_128967,c1c-2cncc2nn[nH]1,4.13599,1.6831,1.19628,5.4533,77.16,-0.2158,-0.0706,0.1453,925.5944,0.093077,-411.781822,-411.775913,-411.774969,-411.812003,23.625,-1387.689717834,-1395.53609037,-1402.647022358,-1296.510150098 +gdb_422,CC1COC1=O,5.28041,3.90606,2.48055,3.9998,46.04,-0.2726,0.0099,0.2825,521.9194,0.096641,-306.397746,-306.391983,-306.391039,-306.427029,20.03,-1179.630323758,-1186.679132355,-1193.198950865,-1102.618026715 +gdb_96926,CN=C1OC2C(C)C12C,2.39461,1.36866,1.12262,2.0733,83.04,-0.2441,0.0267,0.2708,1220.3747,0.168866,-403.126587,-403.116846,-403.115902,-403.161151,35.217,-1912.48427966,-1924.147161934,-1935.409065957,-1777.925014754 +gdb_88550,CC1NC1C12CN1CC2,2.98831,1.30292,1.15509,2.2396,82.74,-0.2286,0.0718,0.3004,1176.1609,0.183618,-383.199093,-383.190531,-383.189587,-383.232661,33.064,-1945.711508719,-1959.0027768481,-1970.857676876,-1803.7896807161 +gdb_13071,CC#CC1COC1C,4.01882,1.15786,0.98964,1.8907,76.65,-0.245,0.046,0.2911,1227.6668,0.152001,-347.766873,-347.757638,-347.756694,-347.80284,31.488,-1739.55534944,-1749.7586457801,-1759.835185302,-1621.9971858711 +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_36642,N#CCCC1C2CC1C2,5.52232,0.72179,0.71028,4.2181,84.52,-0.3047,0.0385,0.3432,1611.9602,0.172559,-365.978329,-365.970053,-365.969109,-366.012214,31.311,-1956.126903101,-1968.7097135691,-1979.971617592,-1821.397583256 +gdb_80049,OC1C2C=CC3(CN3)C12,2.73028,1.71168,1.42663,2.1211,77.33,-0.2173,0.0043,0.2216,972.5067,0.149343,-401.907297,-401.899908,-401.898964,-401.938783,30.159,-1775.2204509641,-1786.582128918,-1796.658040931,-1652.100675128 +gdb_17334,CC12NC1CC1OC21,3.54693,2.17273,1.78785,3.2674,67.03,-0.2336,0.0735,0.3072,800.5444,0.143229,-363.824082,-363.817376,-363.816431,-363.854488,26.913,-1626.850340477,-1637.7514268251,-1647.234342833,-1512.179973326 +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_37154,C1C2C3C4C5NC5C13N24,4.03918,1.88722,1.65312,1.0516,74.93,-0.2244,0.0709,0.2953,838.8028,0.139215,-380.723741,-380.718103,-380.717159,-380.753298,25.056,-1648.1090903791,-1659.680983848,-1669.163899856,-1530.412247321 +gdb_109099,CCC1=CCC(=O)C1=O,3.00945,1.25346,0.95073,4.8017,76.86,-0.2312,-0.0917,0.1395,1235.5877,0.135096,-421.877933,-421.869242,-421.868298,-421.911887,31.432,-1769.0652151831,-1778.7213236751,-1788.204239683,-1654.2316956921 +gdb_101972,CCC(C=O)(C=O)C#N,1.77705,1.51669,1.17513,3.2196,70.7,-0.2806,-0.0829,0.1977,1143.2363,0.12021,-437.910123,-437.90013,-437.899186,-437.945761,33.782,-1640.6605585491,-1648.61047007,-1657.500390073,-1533.261138181 +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_119986,CCOC1C(C)C1OC,2.24021,1.08416,0.90758,1.3808,83.81,-0.2263,0.0748,0.3011,1467.4771,0.202682,-425.391327,-425.380336,-425.379392,-425.427894,38.799,-2090.1967109871,-2103.7408652431,-2116.781757281,-1936.889987197 +gdb_10726,CC(O)C1(CO)CO1,3.31399,1.61266,1.24832,0.606,63.13,-0.2648,0.069,0.3338,996.7652,0.152328,-422.05094,-422.042303,-422.041359,-422.083855,32.401,-1644.4582430171,-1655.0355347211,-1665.112074243,-1524.472874636 +gdb_109634,COC1C(C)C1(O)C#N,2.08381,1.35481,1.04292,4.832,74.57,-0.2525,0.0135,0.266,1228.2782,0.144879,-439.06577,-439.055785,-439.054841,-439.100758,35.419,-1737.9878319581,-1747.7198690391,-1757.795781052,-1616.809568968 +gdb_54937,NC(=O)C1CC(C1)C=O,3.95054,0.90583,0.83137,1.577,73.41,-0.2491,-0.0234,0.2257,1382.7943,0.146612,-439.120627,-439.111195,-439.110251,-439.156703,33.136,-1772.4110931711,-1782.490142729,-1792.566054742,-1651.915559973 +gdb_24975,N=C1NC2=C(OCO2)O1,4.95166,1.35949,1.0865,2.3354,61.73,-0.1891,-0.0015,0.1877,1015.2056,0.090914,-489.847997,-489.841273,-489.840329,-489.87908,25.828,-1316.7385302221,-1324.072855414,-1331.183787402,-1225.973118426 +gdb_83162,CC1C2CNC(=O)CN12,2.56885,1.49093,1.34873,3.6769,75.33,-0.2157,0.0308,0.2465,1052.5269,0.161128,-419.218183,-419.209759,-419.208815,-419.251423,31.66,-1821.3574226801,-1832.9575540541,-1843.6264620721,-1692.344709825 +gdb_15848,CC1OC(=N)C1C#C,2.64842,2.127,1.32788,2.653,68.27,-0.267,0.0184,0.2854,919.8719,0.117435,-362.630513,-362.622637,-362.621693,-362.662803,29.007,-1505.72667077,-1514.1164661,-1522.414017607,-1405.609492347 +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_71669,CC12OC3C4C(CC13)C24,2.84943,1.97024,1.78119,1.7551,76.4,-0.2336,0.0982,0.3317,883.3145,0.161892,-385.87532,-385.868803,-385.867859,-385.905732,28.07,-1903.758767015,-1916.55681307,-1927.225721088,-1773.587672546 +gdb_4667,c1c(nc(o1)N)C=O,7.30753,1.31151,1.11298,4.5524,59.36,-0.2279,-0.052,0.176,970.8693,0.084738,-414.704009,-414.697162,-414.696217,-414.735084,24.776,-1266.908668041,-1273.277256882,-1279.795192865,-1185.52137825 +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_112274,CNC1C(CO)OC1=N,2.51499,1.19767,0.89278,1.7238,73.6,-0.2353,0.0164,0.2517,1324.611,0.159155,-456.319731,-456.31028,-456.309336,-456.354456,34.137,-1748.403853849,-1759.358905971,-1770.027813989,-1620.066968187 +gdb_5960,CC(N)(CCO)C#N,3.37398,1.15151,1.05631,4.0537,68.54,-0.2644,0.0326,0.297,1173.1375,0.152469,-381.124815,-381.11512,-381.114175,-381.159286,34.483,-1666.616213316,-1676.529600498,-1686.605512511,-1547.503082445 +gdb_25942,c1coc(=O)n1C(=N)N,2.97919,1.65201,1.06449,1.5915,65.09,-0.2299,0.0008,0.2307,1034.3482,0.102605,-470.069588,-470.062106,-470.061162,-470.101705,28.549,-1443.517938546,-1451.26516466,-1458.969092653,-1346.663806923 +gdb_7296,CN(CC#C)C(=O)N,3.93021,1.31748,1.08856,3.6922,67.94,-0.2395,0.0392,0.2787,1081.4549,0.129134,-379.918275,-379.909174,-379.90823,-379.952382,32.292,-1537.35312437,-1545.8621464101,-1554.752693922,-1431.382541995 +gdb_111274,CC12CN1C(CO)C2O,2.71474,1.27542,1.02915,3.6141,74.97,-0.2403,0.054,0.2944,1223.4531,0.169748,-440.231685,-440.222174,-440.221229,-440.265799,35.545,-1841.7583677791,-1853.5649496141,-1864.826226128,-1706.6607001511 +gdb_76294,OC1C(O)C(=N)NC1=N,2.53285,1.60203,1.12365,3.9734,69.65,-0.2586,-0.0103,0.2483,1062.3592,0.125307,-471.218753,-471.210379,-471.209435,-471.251633,31.74,-1536.777698617,-1545.742292191,-1554.632212194,-1427.031394589 +gdb_76167,CC1(O)C(O)C1(O)C#C,2.16243,1.47406,1.19868,0.6145,72.49,-0.2287,0.0198,0.2485,1111.2138,0.130805,-458.896078,-458.885922,-458.884978,-458.930235,37.889,-1643.7755132251,-1652.511693523,-1661.9946095311,-1528.813354389 +gdb_79416,CN1C2C3CC2(N3)C1=O,3.14629,1.51343,1.23267,3.7261,76.13,-0.2384,0.0033,0.2417,1035.3144,0.136262,-417.873994,-417.866328,-417.865383,-417.906236,29.195,-1605.718347393,-1616.0170251011,-1625.4993136,-1489.450342328 +gdb_23318,ON=C1CCC2CC2C1,2.94886,1.27099,1.09121,0.8729,81.43,-0.2381,0.0142,0.2522,1179.8428,0.172993,-403.114185,-403.106053,-403.105109,-403.146906,32.246,-1904.701913042,-1917.374457297,-1928.63636132,-1768.986149049 +gdb_36208,N#CCC1=CC2CC1C2,3.85333,1.09172,1.01611,3.899,81.19,-0.2369,-0.004,0.233,1211.809,0.149568,-364.796947,-364.789393,-364.788449,-364.829706,29.303,-1842.650685577,-1853.9094520551,-1863.985364068,-1720.58575237 +gdb_82629,OC1C2OC3C(O2)C13O,2.45332,2.13349,1.58524,1.2034,57.75,-0.2333,0.0595,0.2927,853.0828,0.113474,-494.864266,-494.857522,-494.856577,-494.895078,27.489,-1487.4799640681,-1496.579472077,-1504.875768566,-1383.5337257271 +gdb_88795,CC1NC1C1COC1=N,2.77547,1.3359,1.04265,3.3785,76.86,-0.2495,0.0286,0.2781,1189.7037,0.159979,-419.176336,-419.167712,-419.166768,-419.21009,32.112,-1795.098053557,-1806.5726831311,-1817.241591149,-1666.407880328 +gdb_116090,CCN1CCOC(=O)C1,2.76614,1.18688,0.88244,4.5681,76.6,-0.2322,0.0139,0.2461,1335.3674,0.171635,-440.314183,-440.30531,-440.304366,-440.348193,32.764,-1893.5266052611,-1905.7335378381,-1916.995441861,-1758.363676697 +gdb_89413,CC1CC2(C)OC2C1C,2.66139,1.39794,1.06693,1.8101,84.84,-0.2494,0.0783,0.3276,1242.5519,0.205263,-388.301113,-388.291708,-388.290763,-388.334883,36.637,-2170.262466824,-2184.8024778631,-2197.842742392,-2015.456624033 +gdb_74245,CC1=CC(C#C)C2NC12,3.17599,1.26622,1.04142,2.1,84.06,-0.2289,0.0144,0.2433,1191.5709,0.147324,-364.7604,-364.752019,-364.751075,-364.793212,32.416,-1819.7171141541,-1830.4569306891,-1840.532842702,-1697.6854389241 +gdb_51803,O=CNC1CCN2CC12,3.86478,1.01777,0.92168,3.5349,76.63,-0.2353,0.0283,0.2636,1294.6014,0.161709,-419.213919,-419.205792,-419.204848,-419.247563,30.691,-1818.681724304,-1830.468225851,-1841.137133869,-1689.9225250851 +gdb_112258,CCC1CC(=O)C1OC,2.33977,1.18948,0.89785,2.1487,80.04,-0.2256,-0.0241,0.2014,1387.5928,0.179992,-424.225751,-424.215657,-424.214713,-424.261292,36.112,-1986.6389007171,-1998.9688250581,-2010.8237250861,-1846.0593144651 +gdb_77391,CC1C2(C)C3CC2C13C,2.12691,1.92203,1.22421,0.1554,90.44,-0.2706,0.0897,0.3602,1138.899,0.204588,-351.101702,-351.092576,-351.091632,-351.134562,36.196,-2181.806122388,-2196.5218359471,-2209.562727985,-2026.6852700791 +gdb_61740,CC(NC=O)C(=O)C#C,3.40804,0.94469,0.81972,2.7661,74.17,-0.2552,-0.0764,0.1789,1371.4149,0.121309,-437.891976,-437.882296,-437.881352,-437.92724,33.876,-1629.273152726,-1637.419474564,-1646.309394567,-1521.639043992 +gdb_103671,CCC1(O)CC(C1)C#C,3.8558,0.87443,0.83072,1.8692,85.79,-0.2496,0.0499,0.2994,1476.91,0.180044,-387.052822,-387.042911,-387.041967,-387.08732,37.875,-2014.800249619,-2027.245635616,-2039.100535644,-1873.822195152 +gdb_86420,CC1CC(C)C2CCC12,2.28434,1.52917,1.08945,0.2271,91.52,-0.2746,0.0764,0.351,1252.861,0.231031,-352.372025,-352.363011,-352.362066,-352.40535,36.084,-2351.0936178811,-2367.6567179361,-2381.882974475,-2182.8935954851 +gdb_102419,CCC(CC)C#CC#C,1.84499,0.94399,0.65186,1.1532,101.48,-0.2398,-0.0088,0.231,1759.8233,0.179341,-349.917197,-349.906212,-349.905268,-349.953781,39.437,-2066.370194257,-2078.1422630971,-2089.997163125,-1926.9571472361 +gdb_111452,CC1=CC2CC2C1CO,2.54283,1.45507,1.03101,1.3677,84.33,-0.2142,0.0298,0.244,1206.2259,0.182951,-387.087419,-387.078509,-387.077564,-387.1207,34.434,-2036.5101784921,-2049.5837009981,-2061.437973517,-1894.7684455721 +gdb_74880,CC1=CC2OC2C2NC12,2.78853,1.71046,1.21987,3.2297,77.69,-0.2383,0.0007,0.239,1041.2811,0.149114,-401.914354,-401.906918,-401.905974,-401.946028,29.62,-1779.6487819771,-1790.9809670081,-1801.056879021,-1656.646977833 +gdb_80355,CC1(CC2C(O)C12)C#N,3.25953,1.28882,1.12585,4.7595,75.81,-0.2687,0.0381,0.3069,1113.15,0.147259,-401.929873,-401.921294,-401.92035,-401.962611,32.921,-1789.3870941481,-1800.0020363921,-1810.077948405,-1667.05295958 +gdb_28910,c1cc(c(c(c1)O)N)N,2.31,1.83084,1.02489,0.2157,80.77,-0.1837,0.0279,0.2116,1112.4827,0.138491,-418.075838,-418.067599,-418.066655,-418.107896,32.96,-1732.377273989,-1742.31638904,-1751.799305048,-1615.993807268 +gdb_90995,CC1CC2C3CC2C1C3,3.22316,1.48643,1.45402,0.092,87.73,-0.2757,0.0895,0.3652,1055.6753,0.210377,-351.165089,-351.157942,-351.156998,-351.196126,30.921,-2221.5820353711,-2237.5395892411,-2250.580481279,-2065.3172341551 +gdb_90945,CC1NC2C3OC1OC23,2.99807,1.80185,1.62184,1.4641,69.2,-0.2024,0.0699,0.2723,908.1048,0.150286,-439.058781,-439.05187,-439.050926,-439.089923,28.28,-1733.6021715571,-1745.263171304,-1755.339083317,-1610.010508953 +gdb_74860,CC1=CC2CN2C1C#C,2.25925,1.84032,1.15612,1.6667,83.12,-0.2204,0.011,0.2314,1083.1939,0.146987,-364.758892,-364.750576,-364.749632,-364.791511,32.261,-1818.770830582,-1829.5514352021,-1839.627347215,-1696.6180461151 +gdb_58107,CC(C)C(C)(O)C1CC1,2.46684,1.14829,1.05273,1.3943,88.3,-0.256,0.0741,0.3301,1351.8618,0.22662,-389.482526,-389.47158,-389.470636,-389.518119,41.942,-2283.7581371271,-2299.1082622851,-2313.335146333,-2116.7252814711 +gdb_132596,c1cc(c(cc1F)N)F,3.14928,1.28031,0.91099,1.7412,69.01,-0.2097,-0.0033,0.2064,1140.9583,0.100879,-486.001746,-485.994401,-485.993456,-486.033354,28.972,-1505.0351558521,-1512.8696057171,-1520.572906201,-1408.652283488 +gdb_28820,Cc1ccc(=O)ccn1,3.55665,1.26027,0.93592,3.4064,85.07,-0.2464,-0.0892,0.1572,1203.6796,0.125168,-400.790474,-400.78252,-400.781576,-400.823814,29.315,-1702.2555869711,-1711.485616852,-1720.375536855,-1593.6701745931 +gdb_38236,C1N2CC11OCC3C2C13,3.19227,2.08861,1.74,1.1713,75.24,-0.2258,0.0484,0.2742,835.0846,0.149945,-401.774882,-401.768907,-401.767963,-401.804651,26.819,-1692.128846729,-1704.377822409,-1714.453734422,-1567.93163794 +gdb_104464,C1COCCC1(CO)O,3.12245,1.16944,1.05074,3.085,74.2,-0.2377,0.0583,0.2959,1219.4556,0.183236,-461.367526,-461.358554,-461.35761,-461.400658,35.08,-1938.9281364291,-1951.961498359,-1963.816398387,-1796.5808573241 +gdb_62004,NC(=O)NCC(O)C#N,3.99306,0.74577,0.64479,4.9569,67.55,-0.2608,0.0007,0.2615,1625.4156,0.12359,-471.246956,-471.237065,-471.236121,-471.283332,34.575,-1554.475334944,-1562.487997365,-1571.377917368,-1446.92280238 +gdb_6445,CC1(CN(C1)C)C#N,3.78632,1.42313,1.24361,3.5525,73.41,-0.232,0.0296,0.2615,1036.9256,0.153348,-343.978804,-343.970391,-343.969447,-344.011361,30.946,-1711.66884948,-1722.3873307091,-1732.463870231,-1591.610690055 +gdb_8095,CC12OC(=N)C1C2O,2.93009,2.13668,1.56472,2.9357,63.34,-0.2517,0.0141,0.2658,845.8535,0.117839,-399.769728,-399.762315,-399.761371,-399.801086,28.215,-1456.409483442,-1465.08918793,-1473.386739437,-1355.451442959 +gdb_43465,O=C1CC2(CN2)C(=O)N1,2.99074,1.45955,1.06217,2.6942,67.22,-0.2596,-0.0251,0.2345,1075.0703,0.11424,-453.997699,-453.990232,-453.989288,-454.030192,28.113,-1547.0111153891,-1555.656934391,-1563.953858389,-1444.015553183 +gdb_98208,CNC(=O)C(N)C#CC,2.16689,1.02418,0.72059,4.1715,82.09,-0.2312,0.0283,0.2596,1589.08,0.157504,-419.209458,-419.198233,-419.197289,-419.247658,37.756,-1815.882406655,-1825.72488532,-1836.393793338,-1689.98213844 +gdb_508,CC#CCC=O,16.14416,1.34674,1.28155,2.7868,55.38,-0.2463,-0.0269,0.2194,887.4234,0.093413,-269.218553,-269.211092,-269.210148,-269.252047,23.348,-1203.860956284,-1209.844882108,-1216.364700618,-1129.747123312 +gdb_63319,CC1(C)OC(=O)C2OC12,2.58665,1.61194,1.31795,4.451,67.93,-0.2627,-0.0116,0.2511,1020.2419,0.134551,-458.992588,-458.984455,-458.983511,-459.024951,31.144,-1704.3364068151,-1714.3420378201,-1723.8249538281,-1588.2484968331 +gdb_124227,CC(=N)OC1=NC=NO1,4.97812,1.03872,1.00705,3.4972,64.1,-0.2846,-0.0193,0.2653,1188.5364,0.100587,-470.005661,-469.997689,-469.996745,-470.039659,27.628,-1403.403170703,-1410.842917407,-1418.5468454,-1307.729383509 +gdb_130700,C#Cc1cnc(=O)[nH]n1,5.95863,1.06897,0.90637,3.8998,75.58,-0.2539,-0.0974,0.1565,1165.3399,0.078353,-431.659899,-431.652726,-431.651782,-431.691864,26.596,-1323.452876522,-1329.617524938,-1336.135460921,-1240.130348975 +gdb_13508,CC(=O)C1CCC1O,3.11127,1.76625,1.38847,3.3254,67.97,-0.2475,-0.0247,0.2228,956.7142,0.153033,-384.953104,-384.944861,-384.943917,-384.986052,30.508,-1719.7411252561,-1730.566283015,-1740.642822537,-1600.032488344 +gdb_39289,C1CC2OCC3OC1C23,2.61849,2.16996,1.54507,2.0615,73.37,-0.2475,0.0759,0.3234,907.9456,0.16308,-423.032064,-423.025559,-423.024615,-423.062845,26.977,-1865.4411849481,-1878.246133602,-1888.91504162,-1735.245617628 +gdb_35657,C#CC1OCC(=C1)C#C,4.02802,0.98723,0.87425,1.3999,83.85,-0.2427,-0.0334,0.2093,1300.033,0.11036,-383.419927,-383.411391,-383.410447,-383.453539,31.494,-1618.680800806,-1626.657695214,-1634.954619212,-1517.259658681 +gdb_115503,CCC1CCC(OC)O1,2.21805,1.29114,0.95757,0.5794,82.2,-0.2525,0.0882,0.3407,1357.4473,0.205563,-425.44473,-425.434858,-425.433914,-425.480051,36.229,-2123.7075741141,-2137.9539109411,-2150.9948029791,-1969.6189741101 +gdb_40890,C1CC2(C1)C1CC=CC21,3.55431,1.26987,1.23815,0.1499,87.64,-0.2205,0.0225,0.243,1132.0039,0.184435,-349.942106,-349.934408,-349.933463,-349.974371,31.071,-2082.0008159381,-2095.8355068611,-2107.68977938,-1939.8775575461 +gdb_67993,CC12NC(=O)C3CC1C23,2.90971,1.74435,1.29545,3.9925,75.34,-0.2273,0.0299,0.2573,998.3133,0.149397,-401.96281,-401.955464,-401.95452,-401.994147,29.859,-1810.055358081,-1821.444018922,-1831.519930935,-1686.842083404 +gdb_118229,COCC(C)OC(C)C,2.03972,1.02138,0.74898,0.9567,87.42,-0.2394,0.0879,0.3272,1661.5095,0.224692,-426.620501,-426.608512,-426.607568,-426.658685,42.226,-2233.662838639,-2248.3578444011,-2262.584728449,-2067.9998351301 +gdb_32822,COCc1cc[nH]c1O,2.97875,1.27355,1.0285,1.0882,74.42,-0.1781,0.0586,0.2366,1188.8506,0.148408,-439.107804,-439.099054,-439.09811,-439.141405,32.7,-1764.3645452641,-1774.8715559601,-1784.9474679731,-1642.315927291 +gdb_1079,c1cc2n(c1)CC2,6.48147,2.87979,2.04562,2.0543,64.43,-0.196,0.0558,0.2518,623.248,0.116366,-287.441165,-287.435599,-287.434654,-287.47071,21.109,-1427.433000349,-1436.3837887251,-1444.088344227,-1334.976451798 +gdb_57560,CC(C)(C)CCCC=O,3.68312,0.58266,0.57961,2.8769,90.74,-0.2473,-0.0186,0.2287,2050.5483,0.225069,-389.517195,-389.505579,-389.504635,-389.554888,41.873,-2305.5132466481,-2320.4429407761,-2334.669824824,-2139.7981598921 +gdb_47061,O=C1NC2CCC2CO1,2.91385,1.56202,1.26939,5.0143,71.41,-0.2477,0.0541,0.3018,1026.0659,0.15094,-439.126291,-439.118907,-439.117963,-439.158622,28.675,-1775.965304147,-1787.329492137,-1797.40540415,-1653.119749744 +gdb_28052,CC1=CC(OC=N)=CO1,6.6852,0.8145,0.74107,2.9664,76.19,-0.2201,0.0061,0.2262,1490.5675,0.12362,-437.90896,-437.900422,-437.899478,-437.942952,30.482,-1639.9307655821,-1648.793702698,-1657.683622701,-1531.4984654 +gdb_40494,C1CC1C12CC3OC1C23,3.99903,1.2466,1.17558,1.8958,78.37,-0.2258,0.0826,0.3084,1112.9169,0.160068,-385.803189,-385.795888,-385.794944,-385.835253,29.481,-1858.495915336,-1870.8019943351,-1881.470902353,-1729.3614657351 +gdb_42840,O=C1C2NC1C1CC2C1,3.01463,1.8114,1.63673,3.6753,74.1,-0.2379,-0.0004,0.2375,892.016,0.151321,-401.898072,-401.891798,-401.890854,-401.928395,27.011,-1769.431680439,-1781.493030928,-1791.568942941,-1645.5821116361 +gdb_81483,CC1C2OC1C1OCC21,3.22455,1.51907,1.4247,1.2878,73.35,-0.2441,0.0698,0.3139,1000.0178,0.161325,-422.977479,-422.970464,-422.969519,-423.008581,28.735,-1831.1886061831,-1843.673525247,-1854.341805756,-1701.194469252 +gdb_90341,OC1CC2=CCCC12O,2.33872,1.57928,1.49123,1.3313,77.71,-0.2304,0.0116,0.242,1023.4766,0.158899,-423.000995,-422.992526,-422.991582,-423.033613,33.194,-1845.9451078271,-1857.517628805,-1868.186536823,-1716.90227454 +gdb_39330,C1C2CCC3COCC123,2.73474,1.73958,1.3025,1.6576,80.89,-0.2397,0.0805,0.3202,1036.8491,0.186063,-387.096391,-387.088961,-387.088017,-387.128171,30.091,-2042.14018924,-2056.1424250661,-2067.997325094,-1899.4565653111 +gdb_69311,CC12CC1C(C)(C)C=C2,2.81705,1.31908,1.2559,0.1918,91.02,-0.2238,0.0239,0.2476,1187.5318,0.204962,-351.167314,-351.158027,-351.157082,-351.200281,37.204,-2222.978242896,-2237.5929275061,-2250.633192035,-2067.9245340501 +gdb_114299,OCC1CC2C(C#C)N12,2.16725,1.53036,1.15997,2.4508,77.64,-0.2369,0.0221,0.259,1120.7011,0.146801,-401.852893,-401.844195,-401.843251,-401.886347,32.998,-1741.0814513281,-1751.6217200011,-1761.697632014,-1619.1966132041 +gdb_26268,CC(C)c1cncnc1,3.47825,1.09861,1.02062,2.7824,83.17,-0.2465,-0.0372,0.2093,1259.7736,0.161035,-382.132985,-382.124499,-382.123555,-382.166611,31.507,-1904.5707636611,-1916.1326169861,-1926.801525004,-1776.0562929521 +gdb_129969,NC1=NC(=NO1)C1CN1,5.80906,0.9897,0.89995,3.5982,68.67,-0.238,-0.0036,0.2344,1254.0723,0.114826,-450.107162,-450.099491,-450.098547,-450.139828,28.494,-1454.825023217,-1463.342202874,-1471.639126872,-1351.577829902 +gdb_32186,CNc1nccn1C=O,2.13577,1.73322,1.01321,2.2427,73.9,-0.2232,-0.0435,0.1797,1138.1717,0.125973,-434.113994,-434.10574,-434.104796,-434.147254,29.601,-1607.716336049,-1616.7568582121,-1625.646778215,-1498.464509113 +gdb_83219,OC1C2COC(C#C)C12,2.77239,1.51284,1.29311,2.1902,73.31,-0.2396,0.0252,0.2648,1025.7718,0.135855,-421.768844,-421.760931,-421.759987,-421.801136,30.967,-1700.6108858821,-1710.755196376,-1720.238112384,-1584.734446433 +gdb_99829,COC(C)(C#N)C(N)=N,2.03471,1.39371,1.27593,4.2369,74.05,-0.2511,-0.0005,0.2507,1141.5301,0.145551,-435.27349,-435.263278,-435.262333,-435.308563,36.92,-1707.458891599,-1717.0478566281,-1727.123141132,-1585.973776708 +gdb_88772,CC1CC1C1CC=CC1,3.46047,1.00969,0.85948,0.2076,90.8,-0.2332,0.0315,0.2647,1431.0868,0.206752,-351.159046,-351.150021,-351.149076,-351.19322,34.818,-2217.789998484,-2232.5690904521,-2245.609354981,-2063.4936930011 +gdb_35847,C#CC1OCC=CCO1,3.33113,1.27742,0.96119,2.3103,77.13,-0.2526,0.0103,0.2629,1195.6389,0.13501,-421.772296,-421.764006,-421.763062,-421.805396,31.192,-1702.7770469501,-1712.684786551,-1722.167702559,-1587.407634773 +gdb_71862,CC12CC3OC(=N)C1C23,3.13088,1.58215,1.29202,3.429,77.33,-0.2471,0.0273,0.2744,1021.6187,0.149438,-401.94572,-401.93849,-401.937546,-401.9771,29.252,-1799.3312292711,-1810.792681156,-1820.868593169,-1676.144937481 +gdb_62032,NC(=O)OCC(O)C=O,3.69816,0.77107,0.69045,3.9364,62.55,-0.2758,-0.0438,0.232,1569.1874,0.121803,-512.204942,-512.195179,-512.194235,-512.24135,33.711,-1552.310428894,-1560.4034124671,-1569.29333247,-1444.882143112 +gdb_111669,OCC1C2CNC(=O)C12,2.22584,1.67861,1.25635,4.3547,71.1,-0.2463,0.0215,0.2677,1050.7781,0.149898,-439.109732,-439.101617,-439.100673,-439.142878,30.805,-1765.5743826161,-1776.479861527,-1786.55577354,-1643.2402480481 +gdb_25899,CC(=O)c1cocc1O,2.742,1.52481,0.9859,3.0768,69.84,-0.2192,-0.0541,0.1651,1125.0506,0.112267,-457.81671,-457.808693,-457.807749,-457.849722,29.55,-1594.3139988271,-1602.6153153881,-1610.9122393861,-1492.004303958 +gdb_21817,c1[nH]c(=O)n(n1)C=O,3.79752,2.06232,1.3365,5.0597,54.52,-0.2564,-0.0423,0.214,812.5647,0.073764,-430.773927,-430.767575,-430.766631,-430.804692,22.623,-1162.178670959,-1167.968696502,-1173.894263989,-1086.974227345 +gdb_100412,COC(=NC1COC1)N,3.5011,0.89838,0.77533,2.9696,74.71,-0.232,0.041,0.273,1481.3463,0.158689,-456.322502,-456.31281,-456.311866,-456.358481,34.138,-1750.142681288,-1760.9465037411,-1771.615411759,-1622.5926919121 +gdb_5438,Cc1c(nco1)C#N,3.58854,1.97689,1.28489,4.989,62.77,-0.2626,-0.0381,0.2245,866.2604,0.084885,-377.575424,-377.568604,-377.567659,-377.606718,24.014,-1322.896276039,-1329.282435132,-1335.800371115,-1241.902434391 +gdb_42519,O=C1C(NC1C#C)C#C,3.86738,1.0525,0.89483,2.3096,77.15,-0.2455,-0.0423,0.2032,1247.9267,0.097857,-399.458594,-399.449886,-399.448942,-399.492499,31.708,-1494.340519965,-1501.320302572,-1509.024230565,-1399.480611944 +gdb_5505,c1c(c(c[nH]1)O)C=O,3.3879,1.90147,1.21791,5.8404,63.42,-0.2135,-0.0257,0.1878,903.5142,0.096411,-398.64233,-398.635246,-398.634302,-398.673552,26.208,-1376.808711774,-1383.917761235,-1391.029320732,-1289.136291839 +gdb_24142,c1cnc([nH]1)OC2CC2,5.45532,0.98013,0.88162,2.2113,74.71,-0.2004,0.0511,0.2515,1312.5502,0.137385,-418.022162,-418.014277,-418.013332,-418.055567,29.627,-1698.695100905,-1708.856354142,-1718.338642641,-1583.156888807 +gdb_26370,Cc1nccn1C(C)C,2.50142,1.34303,1.08751,3.8994,84.66,-0.2089,0.0382,0.247,1232.9874,0.182888,-383.325956,-383.31647,-383.315526,-383.360507,35.197,-2025.3191829861,-2038.030632799,-2049.885532827,-1884.01419633 +gdb_63707,CC1(C)CC2(CN12)C#C,3.38607,1.20345,1.0628,1.6024,87.31,-0.2308,0.0236,0.2544,1214.4844,0.168659,-365.94446,-365.935313,-365.934368,-365.977573,36.009,-1934.8738007801,-1946.9100509091,-1958.171327423,-1799.6600439871 +gdb_101213,CCC(O)C1CC(=N)O1,4.13241,0.87133,0.85951,2.5831,77.19,-0.2649,0.0253,0.2902,1448.5958,0.169911,-440.292008,-440.282536,-440.281592,-440.326729,34.993,-1879.6115931861,-1891.442647872,-1902.704551895,-1744.8948235211 +gdb_30234,OC1CN2C1=COC2=N,3.80207,1.312,1.02847,2.3003,69.72,-0.1984,0.0011,0.1995,1099.4581,0.113618,-453.915873,-453.908351,-453.907407,-453.948145,28.473,-1495.664563955,-1504.275869962,-1512.57279396,-1392.53032226 +gdb_75419,CC1=CCOC(=O)C=C1,3.191,1.28423,1.01233,4.8907,78.96,-0.2457,-0.0627,0.183,1179.8652,0.136635,-421.871559,-421.863533,-421.862589,-421.904186,30.363,-1765.0654728171,-1775.1388747941,-1784.6217908021,-1649.399248883 +gdb_113170,CCC1OC1(C)C(C)=O,2.94336,1.00152,0.86755,2.1331,80.33,-0.2411,-0.0192,0.222,1442.8696,0.178252,-424.241862,-424.231036,-424.230091,-424.278465,38.155,-1996.7486982161,-2008.6192859691,-2020.473558488,-1856.835526522 +gdb_25774,CC(=O)c1nc(co1)N,4.21778,1.09823,0.87685,4.3476,73.69,-0.2186,-0.0606,0.158,1261.3407,0.112155,-453.993491,-453.984989,-453.984045,-454.027058,30.678,-1544.3705575171,-1552.366904704,-1560.663828702,-1442.0489399771 +gdb_25273,c1c2n(cn1)C(=O)CO2,3.31093,1.78547,1.16854,2.4183,65.38,-0.2273,-0.0507,0.1767,945.4043,0.092039,-452.795577,-452.789208,-452.788264,-452.826578,24.114,-1420.5203612051,-1428.078079601,-1435.189011589,-1329.959517343 +gdb_33289,N#CC#CC12CC(C1)C2,6.19885,0.70886,0.70886,5.5378,92.04,-0.2792,-0.0418,0.2373,1577.1485,0.125884,-363.554726,-363.547151,-363.546207,-363.587455,28.721,-1690.997448002,-1700.465931303,-1709.355851306,-1582.284651297 +gdb_32704,CCN=c1ccnc[nH]1,4.0963,1.0507,0.89774,2.4312,85.56,-0.2096,-0.0355,0.174,1315.0117,0.150014,-398.169281,-398.161076,-398.160132,-398.202527,30.745,-1778.742658981,-1789.591662082,-1799.667574095,-1656.367108819 +gdb_91694,OC1CC2OC1C2C=O,3.00026,1.26387,1.08808,3.9699,68.74,-0.2407,-0.023,0.2177,1129.1124,0.135823,-458.939217,-458.931366,-458.930422,-458.97182,29.79,-1670.8456239761,-1681.028212519,-1690.511128527,-1554.908316154 +gdb_29079,c1cncnc(c1=O)O,2.73808,1.75114,1.10738,2.1592,72.6,-0.2548,-0.0818,0.173,1001.7329,0.091015,-452.781948,-452.774868,-452.773923,-452.814036,26.145,-1411.968041044,-1419.0796005411,-1426.18990502,-1322.089299465 +gdb_12939,CC1C2CC(=O)C12O,2.64848,2.07764,1.66269,3.4433,65.54,-0.2336,-0.0115,0.2221,859.0742,0.128855,-383.726344,-383.718419,-383.717475,-383.758361,29.484,-1577.78980433,-1587.037404463,-1595.927951975,-1470.867918311 +gdb_3440,OC1C=CC2CC12,4.47406,2.93763,2.13806,1.7197,60.86,-0.2338,0.0081,0.2419,636.5156,0.126687,-308.50658,-308.500593,-308.499648,-308.53603,23.716,-1480.409820165,-1489.984979996,-1498.282531503,-1381.26026062 +gdb_130896,c1cc(=O)[nH]nc1C=O,5.171,1.05498,0.87621,2.4966,72.56,-0.2582,-0.0948,0.1634,1201.7848,0.090566,-452.789357,-452.782205,-452.78126,-452.821373,26.202,-1416.617255225,-1423.683634074,-1430.793938553,-1326.6933329981 +gdb_124016,C1NC2C1N1N=NC=C21,4.25658,1.5429,1.33005,3.9383,70.67,-0.2463,-0.0044,0.2419,930.8879,0.116537,-412.911915,-412.905666,-412.904722,-412.942766,24.314,-1468.981626257,-1478.391751221,-1486.688675219,-1364.851527779 +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_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_101894,CCC(C)CCOC=O,4.90848,0.52615,0.50408,4.3192,84.61,-0.2758,0.0108,0.2866,2214.9692,0.203232,-425.459946,-425.448744,-425.4478,-425.498059,38.806,-2133.2557510581,-2146.6675009151,-2159.708392953,-1980.9191561821 +gdb_107008,CC1C2NC2(CO)C1O,3.11447,1.18388,1.01246,2.8062,74.75,-0.2351,0.054,0.2891,1237.9923,0.170778,-440.237025,-440.227805,-440.226861,-440.270788,34.942,-1845.1092658391,-1857.098452793,-1868.360356816,-1709.791342552 +gdb_58101,CC(C)C(C)(C(C)C)O,2.11799,1.21007,1.06967,1.3748,91.34,-0.2571,0.0654,0.3224,1384.2134,0.248748,-390.705719,-390.693785,-390.692841,-390.741559,45.688,-2423.47113345,-2439.9783852041,-2455.391261262,-2243.2223107451 +gdb_92728,CC1CC=C(C)C2OC12,3.22112,1.29632,1.03146,1.6876,84.53,-0.2289,0.0107,0.2397,1236.0987,0.182741,-387.099693,-387.090965,-387.090021,-387.132698,33.883,-2044.2122239581,-2057.3999531021,-2069.25485313,-1902.2972985541 +gdb_3241,C1CC1CN2CC2,8.01379,1.35411,1.32962,1.0336,68.84,-0.2292,0.0928,0.322,967.1248,0.160498,-289.791234,-289.784015,-289.783071,-289.822918,26.764,-1646.419208642,-1657.8869356171,-1667.964102648,-1528.5629782981 +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_133770,CCC1(CO1)C(F)(F)F,2.08208,1.59327,1.21848,2.2623,57.47,-0.2867,0.0711,0.3578,1059.9147,0.119149,-569.378676,-569.369834,-569.36889,-569.412908,32.03,-1519.9121392241,-1528.583686095,-1537.473606098,-1411.6881720301 +gdb_31352,CCC1=NC(=N)N=CO1,3.53951,1.21232,0.96403,4.6294,75.29,-0.2559,-0.0389,0.217,1214.2003,0.125435,-434.105462,-434.09733,-434.096386,-434.139218,29.26,-1602.362429261,-1611.479507522,-1620.369427525,-1493.4218467891 +gdb_34005,C#CC12CC1COC=N2,3.56415,1.36223,1.16979,2.398,76.22,-0.2312,0.0092,0.2404,1055.4385,0.124647,-400.707562,-400.699906,-400.698962,-400.739603,29.682,-1650.2275607631,-1659.6445883261,-1668.534508329,-1540.8270141941 +gdb_123563,C1C2CC3=C(NN=N3)C12,3.97448,1.57614,1.23827,4.738,73.95,-0.2293,0.0035,0.2328,972.9933,0.12867,-396.917488,-396.911203,-396.910259,-396.948012,25.682,-1621.082905258,-1631.3596201511,-1640.249540154,-1510.3702373701 +gdb_92938,CC1CC=CC1(O)C#C,2.29775,1.52645,1.21952,0.9645,83.09,-0.2477,0.0034,0.2511,1118.3329,0.157303,-385.86601,-385.856735,-385.855791,-385.899518,35.596,-1897.9166582251,-1908.9840344581,-1919.652942476,-1769.6883316201 +gdb_131362,C1C=Cc2c1[nH]nc2O,3.43639,1.57425,1.08691,2.3888,73.75,-0.1993,-0.0004,0.1989,1037.2921,0.115777,-416.832199,-416.825295,-416.82435,-416.863227,27.535,-1579.834228652,-1588.83396273,-1597.130259219,-1476.175389433 +gdb_82314,CC1C2CN2CC11CN1,2.4841,1.72011,1.26777,2.4833,80.93,-0.2257,0.0659,0.2916,1067.992,0.184777,-383.226394,-383.218419,-383.217474,-383.258483,32.289,-1962.8431319281,-1976.50274784,-1988.357020359,-1819.993218114 +gdb_125847,CC1C(O)C2=CN=NN12,3.14794,1.50608,1.11567,3.8256,71.28,-0.2585,-0.0003,0.2582,1059.4135,0.125468,-434.025718,-434.017946,-434.017002,-434.058189,28.828,-1552.3223515651,-1561.665333066,-1570.555253069,-1442.5754200281 +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_45927,N=C1NC(=[NH2+])N[CH-]C1=O,3.22479,1.39851,0.98065,8.4459,79.98,-0.1742,-0.0304,0.1438,1126.3078,0.115171,-450.144451,-450.136465,-450.13552,-450.176945,30.381,-1478.224206318,-1486.54372064,-1494.840017129,-1374.869081455 +gdb_56869,CC(C#N)N1CC(=O)C1,2.92272,1.121,0.9637,3.8501,73.38,-0.2571,-0.0347,0.2224,1244.4536,0.134286,-418.009332,-418.000396,-417.999451,-418.043441,32.212,-1690.644160435,-1700.1459017131,-1709.628190212,-1575.547714673 +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_81955,OC1C2OC2C(O)C1=O,2.53709,1.7999,1.22885,2.6196,59.96,-0.2753,-0.0485,0.2268,975.9893,0.111262,-494.889881,-494.881881,-494.880937,-494.922342,29.817,-1503.5536071031,-1511.864963808,-1520.161887806,-1400.6421311031 +gdb_52953,CC#CC12CC(=O)C1N2,4.76423,0.81376,0.76892,2.9068,82.38,-0.2432,-0.0286,0.2145,1495.9874,0.122789,-400.699286,-400.690505,-400.689561,-400.734389,31.265,-1645.034296279,-1653.7453762171,-1662.63529622,-1537.5551822681 +gdb_30647,CCC(C)C1=CC=CN1,3.54124,0.96851,0.83261,1.8515,89.36,-0.1931,0.0498,0.2429,1470.5656,0.195087,-367.260979,-367.25142,-367.250476,-367.296036,36.007,-2133.1497020371,-2146.7045239461,-2159.152419979,-1985.7848609681 +gdb_76194,CC1(C)C(O)C11COC1,2.19279,1.40599,1.17491,3.159,78.81,-0.2374,0.0643,0.3018,1185.2078,0.180362,-424.186336,-424.176564,-424.17562,-424.220464,36.408,-1961.9056334821,-1974.437615721,-1986.292515749,-1820.439377013 +gdb_98462,CCC(=O)C1(CO)CN1,2.22743,1.29526,0.95449,1.7017,75.83,-0.2554,-0.0229,0.2324,1305.4459,0.169684,-440.280731,-440.270836,-440.269892,-440.315901,35.878,-1872.5351741931,-1884.100792572,-1895.3626965951,-1738.100156069 +gdb_125404,CC1=CON=C1C1CN1,2.90532,1.34268,0.98769,3.3802,75.07,-0.2422,-0.0134,0.2289,1189.5414,0.13708,-417.979817,-417.971686,-417.970742,-418.013289,29.663,-1672.1232323001,-1682.130118323,-1691.613034331,-1556.627063305 +gdb_82872,CC1C2CC3CC2(C)C13,2.62372,1.68699,1.34507,0.1869,89.16,-0.2586,0.094,0.3527,1087.5197,0.207702,-351.136057,-351.128033,-351.127089,-351.167901,33.38,-2203.364194083,-2218.7714225601,-2231.812314598,-2047.60579263 +gdb_73803,CC1=C(C)C(OC1)C#C,2.52932,1.34153,1.00984,2.1193,84.93,-0.2327,0.0184,0.2512,1238.9881,0.156615,-385.868978,-385.859261,-385.858317,-385.903663,35.255,-1899.7791049371,-1910.5691221921,-1921.23803021,-1772.2893564251 +gdb_31294,CCc1c(ocn1)C#N,2.16845,1.75651,0.98213,2.9029,74.39,-0.2626,-0.0507,0.2118,1137.1714,0.113522,-416.859716,-416.851631,-416.850687,-416.893488,28.773,-1597.1013938051,-1605.360039754,-1613.656963752,-1495.164439282 +gdb_63929,CC1(O)CN2CC=CC12,3.12963,1.42472,1.24106,2.2684,79.92,-0.2076,0.0181,0.2257,1085.4323,0.171055,-403.131428,-403.123127,-403.122183,-403.164049,32.84,-1915.5220507291,-1928.088545963,-1939.350449986,-1779.743535836 +gdb_14161,CC1(O)C2NC1C=C2,3.45265,2.3264,1.89531,0.7931,68.03,-0.2119,0.0089,0.2208,769.6452,0.142703,-363.809196,-363.802144,-363.8012,-363.839749,28.537,-1617.509241503,-1628.193209737,-1637.676753254,-1502.931118175 +gdb_122957,CCC(O)COCCO,3.34644,0.78992,0.6754,2.8374,80.19,-0.2404,0.062,0.3023,1735.7565,0.203634,-462.551045,-462.540027,-462.539083,-462.5882,39.385,-2053.7453406861,-2067.2719246901,-2080.3128167281,-1900.551568516 +gdb_89225,CC1OC2(C)C3CC1C23,2.81188,1.68341,1.2952,1.3228,81.68,-0.2204,0.0919,0.3123,1067.0858,0.183194,-387.074814,-387.066813,-387.065869,-387.106685,32.574,-2028.6004275471,-2042.2443557341,-2054.099255762,-1885.973906937 +gdb_9612,CCC1(C)OC1C#C,3.15703,1.49833,1.20415,1.7414,74.91,-0.2566,0.0224,0.279,1066.8933,0.150347,-347.760741,-347.751582,-347.750638,-347.794385,33.491,-1735.707464252,-1745.958451276,-1756.034990798,-1616.691597276 +gdb_34423,N#CC12COCC1CO2,2.78356,1.55609,1.29932,3.7707,68.61,-0.2758,-0.0029,0.2729,997.1911,0.125791,-437.878041,-437.870686,-437.869742,-437.910004,27.77,-1620.528814811,-1630.134095074,-1639.024015077,-1510.823298868 +gdb_86791,CC1OC(CC#N)C1C,3.07326,0.99059,0.84956,5.6288,79.69,-0.2594,0.035,0.2944,1409.4411,0.169747,-403.155909,-403.146216,-403.145272,-403.19143,34.921,-1930.8840985581,-1942.577101264,-1953.839005287,-1796.9253597651 +gdb_22842,C1C=CCOCC1=NO,2.90062,1.29937,0.96711,1.4173,78.1,-0.2398,0.0009,0.2408,1210.0817,0.148124,-439.03505,-439.026691,-439.025747,-439.068392,31.606,-1718.710755478,-1729.463122193,-1739.539034206,-1596.499612674 +gdb_114487,OCC1OC2C=CCC12,2.96175,1.32043,1.20806,2.8933,74.98,-0.2434,0.0041,0.2475,1107.3336,0.161207,-423.01277,-423.005011,-423.004067,-423.045289,30.275,-1853.334026302,-1865.3520786701,-1876.020986688,-1724.2290696241 +gdb_15471,O=C1CCOC1C#C,2.88147,2.0875,1.46404,2.0375,63.01,-0.2466,-0.0341,0.2125,858.0325,0.106078,-382.518871,-382.511516,-382.510572,-382.550881,26.887,-1447.941249487,-1455.769424262,-1463.473979764,-1354.3859326771 +gdb_5583,CNc1c([nH]cn1)O,3.30644,1.91388,1.29251,1.626,63.54,-0.1943,0.0442,0.2386,922.1396,0.120831,-396.002866,-395.995276,-395.994332,-396.034879,27.934,-1441.830566845,-1450.398574731,-1458.696126238,-1340.923354591 +gdb_110915,CCN1C2CC(C=O)C12,2.32727,1.42704,1.09909,2.7959,79.6,-0.2377,-0.0251,0.2125,1189.9987,0.169422,-403.106798,-403.097735,-403.096791,-403.141386,33.189,-1900.0665040591,-1912.1548374351,-1923.416741458,-1765.522299369 +gdb_93234,CC1CN(C)CCC1=O,2.62976,1.31719,0.94079,2.7413,83.25,-0.223,-0.0118,0.2112,1302.3952,0.194624,-404.377868,-404.368598,-404.367654,-404.411672,35.177,-2069.822748775,-2083.5582932761,-2096.006189309,-1921.415615257 +gdb_88271,CN1CC1C(=O)C(C)=O,3.23323,1.04753,0.92528,1.1848,76.28,-0.2295,-0.0882,0.1414,1325.4725,0.144532,-439.082416,-439.072677,-439.071733,-439.118018,34.261,-1748.4333467721,-1758.319751067,-1768.39566308,-1627.640374308 +gdb_95654,OC1CCCC(=O)C1O,2.25463,1.52081,1.14312,1.9756,71.28,-0.2392,-0.0271,0.2121,1122.5642,0.159937,-460.193246,-460.184572,-460.183628,-460.226426,33.376,-1829.9084878231,-1841.351741947,-1852.020649965,-1700.962290922 +gdb_112563,COC1CC(C)(C)C1O,2.53302,1.20566,1.07189,2.4282,82.23,-0.2409,0.0751,0.316,1295.0224,0.203379,-425.413471,-425.403076,-425.402132,-425.448241,39.105,-2104.0922702831,-2118.010419903,-2131.051311941,-1949.65791282 +gdb_124488,Cc1c(nno1)C(C)C,2.52028,1.27515,1.04485,4.0128,78.39,-0.2547,-0.0299,0.2248,1244.5663,0.157408,-419.209778,-419.200301,-419.199357,-419.244591,34.068,-1816.083209535,-1827.0225739321,-1837.6914819501,-1688.0575683371 +gdb_74441,CC1=CC2(C)COC1C2,2.79992,1.52673,1.28273,1.4144,83.59,-0.2304,0.0187,0.2491,1101.7593,0.183326,-387.103442,-387.095193,-387.094249,-387.135598,33.135,-2046.564755199,-2060.0530611541,-2071.907961182,-1904.1170746541 +gdb_88313,CC1CC1C(=N)OC=O,3.49777,0.8637,0.84388,2.4773,75.95,-0.2792,-0.0268,0.2524,1439.3902,0.145926,-439.102685,-439.093392,-439.092448,-439.137719,33.257,-1761.1523266931,-1771.318600002,-1781.394512015,-1640.0029291171 +gdb_62936,CC1(C)C2CC2C1(C)C,1.80452,1.76412,1.4595,0.2285,91.65,-0.2464,0.0815,0.3278,1148.8516,0.227261,-352.338159,-352.328247,-352.327303,-352.371438,40.115,-2329.8423980871,-2345.8419950601,-2360.068879108,-2161.6135102771 +gdb_41294,C1CC23CC4CC2N4C13,3.57189,1.71552,1.6076,1.5925,81.83,-0.2075,0.0743,0.2818,927.2317,0.174641,-365.917904,-365.911652,-365.910708,-365.947968,27.848,-1918.2096717761,-1932.0625604601,-1943.324464483,-1781.0826400421 +gdb_78546,CN1C2C3(O)CC3C12C,2.38806,1.54853,1.25235,1.2839,79.81,-0.2049,0.0729,0.2779,1111.8115,0.168348,-403.047112,-403.037996,-403.037051,-403.080182,35.547,-1862.6130018851,-1874.6680772841,-1885.929353798,-1727.116238533 +gdb_110868,COC1C2CC(O)C12O,2.04027,1.52398,1.3623,1.9502,71.15,-0.2327,0.067,0.2997,1090.9929,0.157668,-460.110791,-460.101586,-460.100642,-460.144512,34.526,-1778.1672332281,-1789.2772800731,-1799.946188091,-1649.5605186961 +gdb_1184,CCC(C)(C)C=O,3.88855,1.74816,1.69232,2.64,67.66,-0.2455,-0.0172,0.2283,871.5557,0.16854,-310.941861,-310.932819,-310.931874,-310.975126,32.199,-1752.8673253661,-1764.079656178,-1774.749191705,-1629.369789112 +gdb_26408,CC(C)Nc1c[nH]cn1,4.22573,0.90904,0.84449,2.7292,82.49,-0.1761,0.0407,0.2168,1440.2842,0.172027,-399.369318,-399.360092,-399.359148,-399.403661,34.679,-1903.9250569001,-1915.9104788001,-1927.172382823,-1768.866922339 +gdb_54219,CC(=O)C1(C)COC1=N,2.22008,1.4799,1.30766,2.031,73.19,-0.2536,-0.0277,0.2259,1088.7855,0.145604,-439.108166,-439.098824,-439.09788,-439.142502,33.745,-1764.5917035221,-1774.7272288901,-1784.803140903,-1643.004304664 +gdb_51177,O=CCC12CCCC1O2,3.96118,1.01022,0.9074,3.0143,75.42,-0.2488,-0.0246,0.2243,1309.1958,0.158764,-423.03809,-423.029617,-423.028673,-423.072096,31.456,-1869.2225541821,-1880.7925651241,-1891.461473142,-1741.0507033871 +gdb_61630,NC(CC1CC1O)C#N,3.00967,0.89011,0.81335,4.1184,76.67,-0.2641,0.0342,0.2983,1460.821,0.159018,-419.193548,-419.183771,-419.182827,-419.228959,35.561,-1805.8987384651,-1816.649850162,-1827.31875818,-1678.248347649 +gdb_103920,CC12CC1C(C)(CO)C2,3.09021,1.11189,1.03298,1.1347,86.11,-0.2412,0.0762,0.3175,1305.4237,0.204292,-388.266442,-388.256594,-388.25565,-388.300441,38.086,-2148.506102285,-2162.7681268371,-2175.809018875,-1993.8439590551 +gdb_69783,CC12CN1C1CC1(O)C2,3.11692,1.37807,1.30934,1.801,78.29,-0.217,0.0778,0.2948,1079.0857,0.170885,-403.118189,-403.109979,-403.109035,-403.150252,33.341,-1907.214459078,-1919.8380576311,-1931.099961654,-1771.0857941631 +gdb_133237,CN1N=CC(=N)C=C1F,3.21988,1.4,0.98179,3.6631,76.47,-0.2091,-0.0365,0.1726,1126.197,0.113034,-458.094322,-458.086419,-458.085475,-458.127228,28.962,-1498.812149099,-1507.184374177,-1515.481298175,-1396.110888614 +gdb_114576,CNC1CN2CC12C#N,2.56788,1.2633,0.98644,5.3235,78.19,-0.2349,-0.0022,0.2327,1241.5264,0.148262,-398.080173,-398.071493,-398.070549,-398.113837,32.019,-1722.826587009,-1733.377523335,-1743.453435348,-1600.713335609 +gdb_133529,CC(C)(C=O)C(F)(F)F,2.25793,1.34556,1.27195,1.9063,57.72,-0.2667,-0.0387,0.2281,1062.5634,0.117322,-569.414895,-569.40527,-569.404326,-569.449643,34.123,-1542.6398876951,-1550.820095019,-1559.710015022,-1434.7397151451 +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_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_125433,Cc1nc(=O)c(no1)N,3.33056,1.45091,1.01735,2.0556,68.55,-0.2488,-0.0582,0.1907,1097.7331,0.100228,-470.024901,-470.016537,-470.015593,-470.058502,29.981,-1415.476443863,-1422.670207039,-1430.3741350321,-1319.553535596 +gdb_57289,CC(C)(C)C#CC1CO1,3.57417,0.68497,0.68103,1.9574,90.0,-0.2452,0.0295,0.2748,1799.1216,0.179205,-387.047691,-387.03707,-387.036125,-387.086119,38.139,-2011.5805009401,-2023.5803555471,-2035.434628066,-1873.0685568431 +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_21618,C(#N)c1nc(on1)N,7.45347,1.38522,1.16861,6.502,55.73,-0.2718,-0.0592,0.2126,908.3227,0.06181,-409.652611,-409.646114,-409.64517,-409.683248,23.307,-1074.123470534,-1078.933954528,-1084.26652601,-1005.472103407 +gdb_14804,C#CC1CCC1C#C,2.55368,2.07527,1.30549,0.9194,76.03,-0.2511,0.0361,0.2872,950.4122,0.128743,-309.388089,-309.380005,-309.379061,-309.420499,30.434,-1638.883453061,-1648.032534281,-1656.923081793,-1532.7202254231 +gdb_94320,CC1COC11CC1(C)O,2.56731,1.35134,1.10325,2.4505,79.34,-0.2203,0.0682,0.2886,1207.8674,0.179561,-424.190648,-424.180813,-424.179869,-424.225163,36.897,-1964.6114522901,-1977.103901462,-1988.95880149,-1823.388041804 +gdb_10633,CCC1(NC1C)C#N,2.54092,1.75954,1.25158,3.1218,73.44,-0.2667,0.0189,0.2856,1039.5861,0.153084,-343.985388,-343.976451,-343.975507,-344.018851,32.135,-1715.800368736,-1726.190035249,-1736.266574771,-1596.310732465 +gdb_19350,O=CC12OC1C1CC21,5.55627,1.63104,1.49798,3.9405,62.67,-0.2441,-0.0446,0.1995,834.6494,0.105687,-382.462239,-382.455662,-382.454717,-382.493015,25.029,-1412.4041597991,-1420.7205365761,-1428.424464569,-1318.0744968831 +gdb_2457,O=C1NC2CC2O1,6.53238,2.60058,2.15573,4.7548,49.47,-0.2547,0.0455,0.3002,592.3067,0.092029,-360.540793,-360.535441,-360.534497,-360.569796,20.538,-1216.941381389,-1224.248096185,-1230.767287186,-1137.003637388 +gdb_36707,C#CCOC1CC=CC1,4.46893,0.79985,0.76487,1.2897,83.43,-0.2407,0.0275,0.2682,1530.2012,0.157869,-385.851584,-385.842575,-385.84163,-385.886527,33.153,-1888.8642133911,-1900.098507018,-1910.766787527,-1761.536362201 +gdb_61549,CC(=O)C(O)CC1CN1,3.31214,0.85727,0.74542,3.5839,76.36,-0.2446,-0.031,0.2136,1546.9207,0.168864,-440.27493,-440.264973,-440.264029,-440.310836,35.699,-1868.8949944841,-1880.421707305,-1891.683611328,-1734.921822984 +gdb_78315,CC12OCC1C1C(O)C21,2.69097,1.68805,1.44694,2.9536,74.69,-0.2342,0.0662,0.3004,992.882,0.158769,-422.955652,-422.947678,-422.946734,-422.987515,31.994,-1817.4919672401,-1829.375105173,-1840.044013191,-1687.975364658 +gdb_126218,CCc1cnoc1CO,1.76432,1.67951,0.95192,2.1102,74.49,-0.2477,-0.0139,0.2338,1251.5312,0.147414,-439.081173,-439.072065,-439.071121,-439.116172,32.391,-1747.6533530851,-1757.9357155591,-1768.0116275721,-1626.4819926941 +gdb_81568,CC1C2[NH2+]C1C2C([O-])=O,3.27886,1.21976,0.99512,12.8547,75.79,-0.1812,-0.0033,0.1779,1199.9521,0.147424,-438.999252,-438.990946,-438.990002,-439.033169,31.246,-1696.2471882961,-1707.0328129881,-1717.1087250011,-1574.3968631671 +gdb_77843,CC1C2C(C#N)C2C1=O,2.17482,1.5297,1.41601,5.1515,73.4,-0.2567,-0.0356,0.2211,1025.5782,0.123803,-400.751703,-400.743533,-400.742588,-400.784565,30.231,-1677.9264355321,-1687.0209234691,-1695.910215963,-1569.0410738521 +gdb_50918,O=CCC(C#N)N1CC1,2.47483,1.15263,0.87733,1.7961,74.33,-0.2621,-0.0323,0.2298,1303.7018,0.134072,-417.990258,-417.981042,-417.980098,-418.025272,32.178,-1678.675053769,-1688.001092527,-1697.484008535,-1564.1465036521 +gdb_62529,CC1(C)C(OC1=O)C#C,2.49273,1.37169,1.14912,3.9901,74.64,-0.2689,0.0047,0.2736,1129.9328,0.133035,-421.824702,-421.815418,-421.814473,-421.85857,33.985,-1735.6622836041,-1744.9462792591,-1754.4285677581,-1620.774798339 +gdb_106143,CCC12C3CC1OC23C,2.51269,1.47932,1.18641,1.845,82.44,-0.2203,0.0858,0.3061,1165.3553,0.181706,-387.038901,-387.030096,-387.029152,-387.072289,33.868,-2006.0646968301,-2019.2041077811,-2031.059007809,-1864.3901073731 +gdb_131501,OC1CC1N1N=CN=N1,3.97168,1.28455,1.10997,2.6679,68.47,-0.2574,-0.0364,0.221,1068.0749,0.11425,-450.083749,-450.076572,-450.075628,-450.115991,26.946,-1440.133155,-1448.960324103,-1457.2572481011,-1336.6198978691 +gdb_7491,CCCC1(C)CCO1,3.62287,1.21195,1.10932,1.5055,78.21,-0.2392,0.0799,0.319,1217.2333,0.199055,-350.202387,-350.192991,-350.192047,-350.236799,34.369,-2012.159064238,-2025.8155426051,-2038.264066147,-1866.8832006301 +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_41501,C1CC2=CC=CC=CC12,3.07834,1.57834,1.10076,0.6698,92.24,-0.2013,-0.0327,0.1686,1109.3338,0.16182,-348.763534,-348.7562,-348.755256,-348.795323,29.634,-1970.287898704,-1982.5738974151,-1993.242805433,-1841.2369078001 +gdb_44309,N=C1OC2C3N4CC13C24,3.64714,1.87281,1.45449,1.2783,70.18,-0.2407,0.0123,0.253,865.769,0.114802,-416.6846,-416.678726,-416.677782,-416.714652,24.596,-1487.214527761,-1496.860596109,-1505.157520107,-1382.943239758 +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_45211,O=C1CC2CC3CC1C23,2.88516,1.77491,1.38561,2.99,77.45,-0.2314,-0.0146,0.2168,972.1422,0.16182,-385.899486,-385.892614,-385.89167,-385.93092,28.276,-1918.9231495091,-1931.498429869,-1942.167337887,-1789.3933692381 +gdb_114189,CCN1CC2(CO2)C1=O,3.36851,1.08327,0.91846,4.0796,75.65,-0.2468,0.0122,0.259,1312.9704,0.146636,-439.080664,-439.071671,-439.070727,-439.11522,32.048,-1747.3339510041,-1757.688477013,-1767.764389026,-1625.8846041261 +gdb_74310,CC1=CN(C(=O)C1)C=O,3.50404,1.18507,0.89534,5.8555,75.61,-0.2338,-0.0338,0.2,1251.2733,0.123193,-437.95577,-437.947287,-437.946343,-437.989071,30.642,-1669.304461872,-1678.2019119831,-1687.091831986,-1560.438552971 +gdb_65687,CC1(CC(=O)C1)CC=O,4.04152,0.85345,0.82404,0.5769,76.51,-0.2508,-0.0342,0.2166,1416.0235,0.155445,-423.046957,-423.037424,-423.03648,-423.082407,34.564,-1874.7866764851,-1885.691527887,-1896.360435905,-1747.520948686 +gdb_125072,Cc1c(onn1)NC=N,3.21495,1.27813,0.91981,6.4793,74.77,-0.2263,-0.0308,0.1955,1206.4296,0.111804,-450.10685,-450.098096,-450.097152,-450.141803,30.336,-1454.629240409,-1462.466827819,-1470.763751817,-1352.817160177 +gdb_69417,CC12CC1C(CC#C)C2,4.35157,0.89073,0.81066,1.0019,88.94,-0.2425,0.0598,0.3023,1472.9948,0.181197,-349.899797,-349.890543,-349.889599,-349.933771,35.685,-2055.451537657,-2068.3098245761,-2080.164724604,-1914.400692146 +gdb_116367,CCC1OCCN=CO1,3.22191,1.20047,0.9252,1.5593,77.48,-0.2441,0.0152,0.2593,1297.5491,0.171538,-440.296286,-440.287476,-440.286532,-440.330125,32.707,-1882.2960766881,-1894.5425423321,-1905.804446355,-1747.025844085 +gdb_34290,N#CC12COC(C1)C=C2,3.4956,1.46805,1.32559,3.297,72.86,-0.263,-0.0167,0.2463,971.2979,0.126772,-400.757498,-400.750709,-400.749765,-400.788514,27.362,-1681.562850187,-1691.523928053,-1700.413848056,-1571.519106893 +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_88683,CC1NC1C1NC1(C)C,3.14443,0.93198,0.85311,0.1045,87.73,-0.2311,0.0762,0.3073,1508.3888,0.204666,-384.430546,-384.420261,-384.419317,-384.466395,38.348,-2090.607729382,-2104.594904992,-2117.63579703,-1936.746287636 +gdb_66230,C#CCCCC1(CC1)O,4.42466,0.62701,0.61038,0.9487,85.21,-0.2574,0.0529,0.3103,1871.688,0.179683,-387.043759,-387.033501,-387.032557,-387.079579,38.077,-2009.1131355521,-2021.340775926,-2033.195675954,-1868.964647983 +gdb_49002,N=C1OC2(COC12)C=O,2.56693,1.64544,1.16014,2.5784,64.58,-0.2743,-0.0602,0.2141,1017.5377,0.099705,-473.784079,-473.776562,-473.775618,-473.816586,27.358,-1425.2335813041,-1432.9594721121,-1440.663400105,-1328.984368357 +gdb_130363,c1c(nnnn1)N=CN,5.76862,0.9809,0.84084,8.1134,76.24,-0.2367,-0.0754,0.1613,1262.0567,0.089519,-445.065904,-445.058116,-445.057172,-445.098855,27.458,-1268.40276697,-1275.068795077,-1282.179727065,-1178.345185326 +gdb_32593,CCn1cc(cc1N)N,2.70237,1.22966,0.91875,1.8433,84.12,-0.1621,0.059,0.2211,1321.6461,0.171754,-399.354974,-399.344927,-399.343983,-399.390829,36.707,-1894.924067804,-1906.394304815,-1917.656208838,-1760.814726851 +gdb_81769,CC12CC1C(O)C2(C)O,2.11296,1.69684,1.29153,1.5177,78.22,-0.2441,0.0676,0.3118,1100.3792,0.180106,-424.202457,-424.192732,-424.191788,-424.235931,37.771,-1972.0217060711,-1984.583181233,-1996.438081261,-1830.1450587161 +gdb_1277,CCCNC(=O)C,6.85074,1.16697,1.08656,3.4726,65.86,-0.2396,0.0386,0.2781,1137.2336,0.158619,-327.023352,-327.014207,-327.013263,-327.059074,30.683,-1655.399489941,-1665.658007073,-1675.735174104,-1539.821117267 +gdb_88828,CC1COC1C1CC1O,2.97566,1.17082,0.92869,2.5964,78.97,-0.2478,0.0701,0.318,1312.3843,0.182164,-424.188588,-424.179401,-424.178457,-424.223166,34.497,-1963.3187837501,-1976.217858754,-1988.072758782,-1822.134906331 +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_114945,OCC1CC(C=O)=CN1,4.12188,0.89613,0.81048,5.1152,79.98,-0.2059,-0.0272,0.1788,1403.2633,0.148272,-439.1077,-439.098909,-439.097965,-439.141635,32.163,-1764.2992843281,-1774.7805671551,-1784.856479168,-1642.460254361 +gdb_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_19733,C1C2CC3CCC2C13,3.67864,2.34326,2.14117,0.1051,76.79,-0.2757,0.0906,0.3663,765.3252,0.182465,-311.875543,-311.869826,-311.868881,-311.904878,25.292,-1944.079985319,-1958.268591318,-1969.530495341,-1809.245243962 +gdb_86252,CC1CC(O)C(C=O)=C1,3.09285,1.15245,0.89978,3.6803,81.16,-0.2542,-0.0657,0.1886,1305.9024,0.158839,-423.058503,-423.049652,-423.048708,-423.092134,33.174,-1882.031895399,-1893.364707939,-1904.033615957,-1753.624728729 +gdb_91625,CC1CC2CC1C1CC21,2.75386,1.64437,1.44648,0.1685,87.34,-0.2553,0.089,0.3443,1048.2749,0.210277,-351.164022,-351.156731,-351.155787,-351.195157,31.62,-2220.912483268,-2236.7796758421,-2249.82056788,-2064.7091779341 +gdb_79806,CN1C2C3OC=NC2C13,4.4034,1.47056,1.26879,0.9266,71.92,-0.2165,0.0071,0.2236,990.6973,0.138255,-417.938202,-417.931467,-417.930523,-417.969023,27.245,-1646.009445265,-1656.892333852,-1666.37524986,-1528.849749911 +gdb_36402,C1CC12CN(C2)CC#N,5.13496,0.8197,0.76873,4.4158,81.73,-0.2351,0.0218,0.2569,1489.3783,0.159274,-382.037055,-382.028407,-382.027463,-382.070993,32.125,-1844.373825291,-1855.834022158,-1866.502930176,-1716.05513739 +gdb_103523,CC1(CO)N=CNC1=N,2.44447,1.51544,1.23964,4.8813,74.38,-0.2373,-0.011,0.2263,1073.081,0.148305,-435.29062,-435.281775,-435.28083,-435.323909,33.263,-1718.208120769,-1728.654890601,-1738.730175105,-1595.6035298221 +gdb_78451,CC1C2C3CC(C3C)N12,2.72898,1.60177,1.27888,1.5184,85.66,-0.2136,0.0883,0.3019,1098.7981,0.196318,-367.146273,-367.138217,-367.137273,-367.178404,32.791,-2061.1706546831,-2075.6686226191,-2088.116518652,-1911.9697222801 +gdb_51864,O=CCC1OCCC=C1,4.26173,0.90324,0.7816,3.7248,78.85,-0.2412,-0.0181,0.2231,1441.7459,0.158906,-423.04091,-423.032194,-423.03125,-423.075536,31.737,-1870.9921295621,-1882.409655817,-1893.078563835,-1743.209334347 +gdb_38212,C1N2CC11N=COCC21,3.3822,1.76275,1.42155,1.1044,72.28,-0.2305,0.0092,0.2397,917.0594,0.139749,-417.919297,-417.912954,-417.91201,-417.949956,26.13,-1634.14638762,-1645.275259735,-1654.758175743,-1516.885035808 +gdb_131952,Cc1cc(n[nH]1)N(=O)=O,4.66209,1.07693,0.87965,6.9125,68.95,-0.2686,-0.0725,0.1961,1237.7704,0.10156,-469.949753,-469.941877,-469.940932,-469.983183,27.734,-1368.320397531,-1375.820385099,-1383.523685583,-1272.290185225 +gdb_42783,O=C1C2CC1C(=O)C=C2,2.6123,1.70231,1.44967,3.9885,72.49,-0.2473,-0.063,0.1843,935.0069,0.114106,-420.659216,-420.652441,-420.651497,-420.6904,26.727,-1632.1609491441,-1641.2422593921,-1649.53918339,-1528.960191495 +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_124258,CC(=O)c1cc(n[nH]1)O,4.42491,1.03113,0.84065,3.35,71.37,-0.2358,-0.0557,0.1801,1289.4803,0.112748,-453.990109,-453.981745,-453.980801,-454.0234,30.502,-1542.2483220791,-1550.3312655081,-1558.628189506,-1439.753512055 +gdb_107652,OCC12CC1OCC=C2,3.16942,1.30505,1.07311,2.113,77.33,-0.233,0.0163,0.2493,1156.0442,0.159607,-423.001568,-422.993166,-422.992222,-423.034543,32.161,-1846.3046704841,-1857.919234565,-1868.5881425831,-1717.4858579101 +gdb_88800,CC1OC1C1CNC1=O,2.76762,1.38856,1.06437,3.5417,73.0,-0.2529,0.0303,0.2832,1154.1388,0.147181,-439.085994,-439.077264,-439.07632,-439.119908,31.881,-1750.6785739741,-1761.19813485,-1771.274046863,-1628.8263663181 +gdb_40347,C1OC1C12C3CN1CC23,3.55679,1.36406,1.31219,2.4599,75.72,-0.2304,0.0772,0.3075,1037.1828,0.148993,-401.842399,-401.835253,-401.834309,-401.87433,28.083,-1734.4963718821,-1746.0105345231,-1756.086446536,-1611.6558375511 +gdb_46972,O=C1NCC2OC=NC12,2.9227,1.81071,1.27022,4.7099,64.84,-0.2403,0.0045,0.2448,942.5223,0.116189,-453.999125,-453.992298,-453.991354,-454.030939,25.721,-1547.905943223,-1556.953367985,-1565.250291983,-1444.484302406 +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_128670,COc1cc([nH]n1)C#C,7.16497,0.87889,0.78674,1.3236,80.2,-0.2212,-0.0191,0.2021,1387.986,0.112611,-416.790814,-416.782362,-416.781418,-416.823941,30.861,-1553.864768687,-1561.893118833,-1570.190042831,-1451.523070859 +gdb_9221,COC(=O)NCC=O,7.56052,0.84267,0.80344,3.1613,60.21,-0.2525,-0.0327,0.2199,1370.9225,0.116484,-436.981195,-436.972025,-436.971081,-437.016707,29.84,-1452.4310763821,-1460.007620048,-1468.3051715551,-1353.823684613 +gdb_68960,CC12CC=CC1(O2)C=O,2.46813,1.65398,1.1911,3.0601,74.36,-0.2551,-0.04,0.2151,1061.5363,0.13409,-421.832578,-421.824354,-421.82341,-421.865217,31.156,-1740.6045444881,-1750.5536996831,-1760.0366156911,-1624.945850662 +gdb_45703,O=C1CC=C2CCOC12,2.90171,1.65869,1.15212,3.8291,74.73,-0.2316,-0.0179,0.2137,1044.5838,0.137252,-421.848222,-421.84089,-421.839945,-421.880324,28.184,-1750.4212952841,-1760.9301885071,-1770.412477006,-1634.4256291251 +gdb_20402,c1c2c(no1)CCC2,4.69753,2.00713,1.4569,3.4809,66.13,-0.2506,-0.0088,0.2417,824.3653,0.122099,-362.667766,-362.661806,-362.660862,-362.697805,23.389,-1529.103263547,-1538.6953661211,-1546.992917628,-1427.5735623651 +gdb_18735,OC1COCC2OC12,3.25543,2.20152,1.50841,1.7971,59.93,-0.2511,0.0595,0.3107,829.481,0.131458,-420.848938,-420.841957,-420.841013,-420.879953,26.695,-1518.042789913,-1527.882131033,-1536.772678545,-1410.236116204 +gdb_6895,CCC1C(O)C1(C)O,2.86948,1.42911,1.27722,2.1129,71.62,-0.2296,0.0654,0.295,1090.0955,0.174191,-386.124091,-386.114337,-386.113393,-386.158091,35.922,-1826.6943867251,-1838.348483873,-1849.611015405,-1694.2749275091 +gdb_10330,CC(O)C(CO)C=O,2.50201,1.57742,1.04199,3.4201,64.54,-0.2476,-0.0174,0.2302,1121.8239,0.150107,-422.075441,-422.065505,-422.064561,-422.110794,34.319,-1659.8328410261,-1669.594998539,-1679.671538061,-1541.377339587 +gdb_98121,CCC(=O)C(=O)NC=O,4.71832,0.82503,0.70828,3.3873,68.9,-0.2529,-0.0891,0.1638,1537.7652,0.121599,-475.092614,-475.082907,-475.081963,-475.128516,32.723,-1618.4994507051,-1626.628202291,-1635.518122294,-1511.0096690411 +gdb_2769,CN1CCC1C=O,4.46999,2.00044,1.50109,2.8429,62.44,-0.2271,-0.0282,0.199,822.145,0.135753,-325.758113,-325.750714,-325.74977,-325.78988,26.07,-1489.302250204,-1498.879292562,-1507.770467583,-1384.613041207 +gdb_72416,CC12CCC(C1)C(=O)N2,2.69851,1.63382,1.349,3.9608,78.12,-0.2307,0.0344,0.2651,1034.2947,0.173821,-403.212887,-403.205233,-403.204289,-403.244466,31.446,-1966.6383063601,-1979.6107999171,-1990.87270394,-1830.2059270891 +gdb_95004,CC1OCC2C3CC2C13,2.98237,1.64184,1.34138,1.2115,81.96,-0.2409,0.0893,0.3302,1037.7324,0.185185,-387.050619,-387.043268,-387.042324,-387.082116,30.256,-2013.417847292,-2027.469656329,-2039.324556357,-1870.556638316 +gdb_93003,CC1CC=CC2(C)CC12,2.56658,1.47026,1.09629,0.2792,91.11,-0.2199,0.0258,0.2457,1221.0858,0.206841,-351.171507,-351.162664,-351.16172,-351.204264,35.6,-2225.6093881331,-2240.5026867391,-2253.543578777,-2070.4239023971 +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_96624,CN=C(C(=O)N1CC1)N,2.74859,1.26091,0.89008,1.9318,77.73,-0.2351,-0.032,0.2031,1300.7866,0.146808,-435.267692,-435.258155,-435.257211,-435.302305,34.237,-1703.820594417,-1713.833128021,-1723.909040034,-1582.046825386 +gdb_74299,CC1=CC(C)(CC1)C=O,2.50436,1.20901,1.11226,2.5546,86.37,-0.2272,-0.0215,0.2057,1257.2293,0.180831,-387.128693,-387.119074,-387.118129,-387.163178,35.72,-2062.4099849581,-2075.0386035831,-2086.892876102,-1921.4237728741 +gdb_29975,Cn1cc(nc1)OC=O,7.00516,0.83571,0.75677,6.911,70.97,-0.227,0.0051,0.2321,1430.4289,0.112889,-453.99944,-453.991068,-453.990124,-454.03347,28.92,-1548.103608558,-1556.181531915,-1564.478455913,-1446.072527685 +gdb_3080,C1CC1OCCO,6.31557,1.34826,1.27793,2.0862,61.2,-0.2549,0.0864,0.3413,978.7322,0.147517,-346.822341,-346.814544,-346.8136,-346.855126,27.846,-1541.534216837,-1551.7500633571,-1561.234234383,-1430.850414363 +gdb_50215,O=CN1CC2C3C1CN23,4.24552,1.31048,1.17383,2.6964,72.75,-0.2435,0.027,0.2705,1044.6424,0.138606,-417.984011,-417.977111,-417.976167,-418.015835,26.963,-1674.7550050461,-1685.5343546481,-1695.017270656,-1558.224701219 +gdb_119506,COCC12OC1C1CC21,3.93191,1.03278,0.94078,1.5632,75.75,-0.2277,0.0621,0.2898,1316.4159,0.157477,-422.931455,-422.922906,-422.921962,-422.96527,32.046,-1802.3081319671,-1813.8304522251,-1824.499360243,-1674.016426953 +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_132845,c1cnc(c(n1)C=O)F,3.15513,1.56749,1.04722,3.8076,66.34,-0.2643,-0.0956,0.1687,1017.4803,0.077938,-476.824879,-476.818022,-476.817078,-476.856678,24.75,-1342.347800021,-1348.710741281,-1355.228677264,-1259.060412978 +gdb_123576,C1C2CC3=NNC=C3C12,3.92909,1.55507,1.21994,1.8603,77.84,-0.219,0.0239,0.2429,1000.1062,0.140649,-380.884954,-380.878487,-380.877543,-380.915547,26.838,-1749.271698796,-1760.323387304,-1769.806303312,-1632.2249550621 +gdb_97241,CN=C1C(=O)NCCO1,2.52122,1.53819,0.99321,5.4671,74.26,-0.251,-0.0312,0.2198,1173.6826,0.136778,-455.178252,-455.169583,-455.168639,-455.212449,30.972,-1659.967127952,-1669.635786624,-1679.118702632,-1544.66987931 +gdb_66740,CC12C3C4N3C1CC=C24,2.456,2.34711,1.7985,1.0955,81.33,-0.2075,-0.046,0.1615,860.8738,0.147783,-364.675269,-364.668331,-364.667387,-364.705954,28.977,-1766.296645475,-1777.9419574971,-1788.01786951,-1642.9302586021 +gdb_48509,O=CC12C3C4CC(C14)N23,4.98151,1.30765,1.30199,4.3194,73.82,-0.2402,-0.0373,0.2029,990.3125,0.124976,-400.6654,-400.658709,-400.657765,-400.696771,26.136,-1623.770526305,-1633.7931000531,-1642.683020056,-1513.9495487061 +gdb_128899,c1cnnc(n1)CC#N,4.35169,1.10536,0.96552,4.1048,69.74,-0.2561,-0.0914,0.1647,1155.6241,0.090765,-411.808319,-411.801046,-411.800102,-411.841431,25.693,-1404.316823807,-1411.307274067,-1418.418206055,-1314.97648495 +gdb_113731,CCC1OC1C(N)C#N,2.61141,1.13635,0.89293,3.0411,76.21,-0.2741,0.0213,0.2953,1353.1563,0.158293,-419.191491,-419.181533,-419.180589,-419.227574,35.243,-1804.6079524521,-1815.24548502,-1825.914393038,-1677.379247684 +gdb_72426,CC12COC(C1)C(=O)O2,2.75292,1.73845,1.40493,4.5761,67.51,-0.2498,0.0038,0.2536,961.5765,0.137064,-459.008026,-459.000761,-458.999817,-459.039438,28.802,-1714.0238907571,-1724.5741995741,-1734.0571155821,-1597.3392197161 +gdb_87818,CC12CN1CC21CC1O,2.66941,1.5249,1.20428,2.8144,79.47,-0.2193,0.0713,0.2907,1100.0762,0.169991,-403.082504,-403.073808,-403.072864,-403.115272,34.115,-1884.821800413,-1897.140429592,-1908.402333615,-1749.135529343 +gdb_14740,CCCCCC#CC,9.95526,0.5274,0.51032,0.1804,88.67,-0.2392,0.0651,0.3043,2226.9078,0.197848,-313.062573,-313.051695,-313.050751,-313.10038,36.759,-2061.100373675,-2073.8275112131,-2086.276034755,-1918.210926794 +gdb_35099,C#CC1C=CCC11CN1,2.29264,1.74451,1.11637,1.0929,82.46,-0.2401,0.0141,0.2542,1099.4073,0.147825,-364.758296,-364.750146,-364.749202,-364.791444,31.757,-1818.396835218,-1829.2816063321,-1839.357518345,-1696.5760030121 +gdb_122411,C1C(=O)CN1CCCO,6.36186,0.5783,0.5474,3.5661,77.59,-0.2305,-0.0232,0.2073,1955.7492,0.168698,-440.2639,-440.254049,-440.253105,-440.299868,34.829,-1861.973570214,-1873.566798989,-1884.828703012,-1728.039304272 +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_53052,CC#CC1=C(CCC1)C,3.06291,0.92755,0.73008,0.2505,100.81,-0.2038,-0.0005,0.2034,1613.7873,0.181733,-349.9696,-349.959474,-349.958529,-350.005934,35.953,-2099.2535483841,-2111.5646474551,-2123.418919974,-1959.6836241131 +gdb_79770,CC1C2C3CC4C1C2N34,2.93378,1.87853,1.69446,1.8448,80.08,-0.2105,0.0667,0.2772,916.8473,0.1741,-365.928212,-365.921483,-365.920539,-365.959111,28.268,-1924.678034548,-1938.2316014391,-1949.493505462,-1788.0749728291 +gdb_40329,C1CN1C12C3C4C1N4C23,4.68076,1.35176,1.28571,1.8616,75.01,-0.2028,0.0638,0.2666,1008.0974,0.136079,-380.699721,-380.692834,-380.69189,-380.731272,27.487,-1633.036324199,-1643.8244589271,-1653.307374935,-1516.590734087 +gdb_96069,CC12CCCC(O)C1O2,2.51551,1.50944,1.08349,2.0962,77.61,-0.2561,0.0809,0.337,1174.5468,0.183142,-424.23496,-424.226288,-424.225344,-424.267797,34.242,-1992.4176310981,-2005.6398732371,-2017.494773265,-1850.14126051 +gdb_3240,C(C1CC1)C1CO1,7.13889,1.49615,1.36545,1.6933,64.19,-0.2588,0.0985,0.3573,911.6136,0.14829,-309.680487,-309.67333,-309.672386,-309.712245,26.114,-1589.1954079141,-1599.8134877031,-1609.297658729,-1478.123177369 +gdb_27737,Cc1cc(c([nH]1)C=O)O,3.72511,1.18743,0.90549,5.2464,79.9,-0.2088,-0.0389,0.1698,1235.1315,0.124532,-437.955449,-437.946995,-437.946051,-437.988909,30.913,-1669.1030314831,-1678.018679355,-1686.9085993581,-1560.336896513 +gdb_128908,c1c(nno1)CCC#N,6.99638,0.72074,0.67843,3.2126,68.18,-0.2885,-0.0546,0.2339,1526.6743,0.100988,-432.86081,-432.852851,-432.851907,-432.894846,27.616,-1449.1837173071,-1456.632249137,-1464.33617713,-1353.789799127 +gdb_8021,CC12COC1C(=N)N2,3.48298,2.03903,1.55745,4.2406,66.95,-0.2337,0.0165,0.2502,846.0524,0.13078,-379.887032,-379.879804,-379.87886,-379.918203,27.69,-1517.747860683,-1527.43220708,-1536.322754592,-1409.934911884 +gdb_68978,CC12CC1(CC#N)CO2,3.5088,1.0435,0.94479,3.4765,76.71,-0.2449,0.0275,0.2724,1274.4325,0.146507,-401.926925,-401.918125,-401.917181,-401.960902,32.439,-1787.537197616,-1798.013460371,-1808.089372384,-1665.9805466991 +gdb_44736,O=C1CC2CC(C1)C=C2,2.73792,1.67506,1.47791,2.7829,78.48,-0.2344,-0.0088,0.2256,973.0758,0.162341,-385.933296,-385.926308,-385.925364,-385.964648,28.887,-1940.139228799,-1952.6417181151,-1963.310626133,-1810.5579927901 +gdb_45692,O=C1CN=C2NCC2N1,3.69088,1.41686,1.08012,4.3708,70.99,-0.2325,0.0116,0.2441,1063.9006,0.127707,-434.087071,-434.079919,-434.078975,-434.118751,27.832,-1590.821911242,-1600.553948323,-1609.443868326,-1480.578620086 +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_133803,COCC(O)C(F)(F)F,2.55694,1.08228,0.90913,2.4501,54.86,-0.2674,0.0642,0.3316,1287.1704,0.118298,-606.512494,-606.502798,-606.501854,-606.548179,33.545,-1467.208285823,-1475.343312499,-1484.233232502,-1359.6400655341 +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_103715,CCC1(O)CC1(O)C#N,2.96306,1.16279,0.98072,3.7112,74.03,-0.2662,0.0156,0.2818,1247.0068,0.144462,-439.080669,-439.070751,-439.069807,-439.115132,36.477,-1747.3370885491,-1757.111168733,-1767.1870807461,-1625.829383334 +gdb_8538,CN1C2C3CC2(C)C13,3.34266,2.24505,1.62722,1.2317,76.36,-0.2036,0.0935,0.2971,861.2294,0.164771,-327.829152,-327.821623,-327.820679,-327.86046,29.486,-1766.365043956,-1778.527423394,-1789.196958921,-1639.145751823 +gdb_52811,CC#CC1(C)CC2CN12,2.84793,1.11388,0.94465,1.6895,88.4,-0.2269,0.0415,0.2684,1351.061,0.169382,-365.947985,-365.93847,-365.937526,-365.983101,35.027,-1937.0857700051,-1948.8910968221,-1960.153000845,-1803.1289137391 +gdb_133351,NC1=CON=C(F)C1=N,2.45727,1.81413,1.04459,2.8658,67.94,-0.2159,-0.0578,0.158,1024.12,0.089552,-494.00051,-493.993182,-493.992238,-494.032205,28.236,-1303.611041942,-1310.566351698,-1317.677283686,-1213.264806158 +gdb_33874,C#CC12CC1C1CC2C1,3.28555,1.52,1.3105,0.9526,85.82,-0.2278,0.052,0.2798,1026.8561,0.161048,-348.68449,-348.677315,-348.676371,-348.715677,30.419,-1920.687077308,-1933.0728499501,-1943.741757968,-1791.2583259861 +gdb_36052,C#CC1(COC1)CC#N,2.19629,1.41891,1.03755,3.2506,74.18,-0.2707,0.0145,0.2852,1161.1786,0.12276,-400.700814,-400.691992,-400.691048,-400.734825,31.768,-1645.993130031,-1654.6784821001,-1663.568402103,-1537.8287761921 +gdb_38793,C1C2OC3CN4C1C2C34,2.69203,2.42612,1.9638,0.8268,72.77,-0.214,0.0708,0.2848,800.8369,0.151719,-401.887698,-401.882052,-401.881107,-401.917291,25.128,-1762.9219020731,-1775.377328214,-1785.452612718,-1638.6142517 +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_99386,COC(=O)CCNC=O,4.32256,0.675,0.62859,3.3,70.22,-0.2546,0.0135,0.2681,1764.5362,0.145714,-476.281802,-476.271381,-476.270437,-476.319627,34.435,-1736.8740034831,-1746.3318191311,-1756.407731144,-1617.219959854 +gdb_24231,C1C2NC2C2=C1NC=C2,3.92542,1.54909,1.20814,1.8735,78.83,-0.1894,0.0454,0.2348,1006.5101,0.140556,-380.879935,-380.873387,-380.872443,-380.910596,27.258,-1746.122231125,-1757.123091404,-1766.606007412,-1629.118158003 +gdb_6614,CC(C)(C)C1CCC1,3.19453,1.43037,1.30715,0.0453,84.73,-0.2806,0.0762,0.3568,1119.089,0.222383,-314.272878,-314.263348,-314.262404,-314.30651,36.673,-2192.726034006,-2208.0761591641,-2221.710674716,-2033.845775278 +gdb_125106,CC1=C(O)C(=N)ON=N1,2.42241,1.84221,1.05328,1.9205,72.51,-0.2519,-0.0822,0.1697,1055.9426,0.098904,-469.983531,-469.975141,-469.974197,-470.016954,29.885,-1389.5163965331,-1396.6938444751,-1404.3977724681,-1293.481791664 +gdb_64579,CC1(C=O)C2C=CCN12,3.84736,1.18907,1.16649,3.4435,78.74,-0.2276,-0.0289,0.1987,1113.2161,0.147087,-401.940556,-401.932442,-401.931498,-401.973059,31.092,-1796.0907727951,-1806.997506724,-1817.073418737,-1673.609173612 +gdb_51502,O=CCC1C=CNC1=O,3.24757,1.06396,0.84189,3.4668,71.77,-0.2282,-0.03,0.1982,1298.0988,0.123668,-437.936998,-437.928581,-437.927637,-437.971249,30.167,-1657.5248629241,-1666.463728629,-1675.353648632,-1549.255087573 +gdb_118313,CCNC(C=O)C#CC,2.5597,0.79061,0.64809,1.8787,86.87,-0.2222,-0.0276,0.1947,1803.2217,0.167333,-403.122207,-403.11092,-403.109976,-403.161109,37.802,-1909.73579024,-1920.4285436001,-1931.690447623,-1777.898659376 +gdb_15007,COC1COCCO1,4.40961,1.489,1.19011,1.2242,65.02,-0.2376,0.0933,0.3308,1021.3122,0.154413,-422.064151,-422.05635,-422.055406,-422.096388,28.678,-1652.748264416,-1663.850153644,-1673.926693166,-1532.337444933 +gdb_36128,C#CCC12NC1CC=C2,4.036,1.10755,0.99278,1.6745,82.52,-0.2335,0.0149,0.2484,1223.2504,0.147612,-364.759034,-364.750903,-364.749959,-364.791946,31.751,-1818.85993686,-1829.756630645,-1839.832542658,-1696.89101253 +gdb_71482,OC12CC3C1C3(C2)C=O,4.10707,1.21283,1.11331,3.4253,74.0,-0.2432,-0.0239,0.2193,1098.2693,0.134729,-421.785566,-421.777601,-421.776657,-421.817993,30.501,-1711.1040913801,-1721.215771406,-1730.698687414,-1595.3123656461 +gdb_122893,CC(OCCCO)C#N,3.56036,0.61238,0.54355,3.13,77.2,-0.2713,0.019,0.2903,2004.7903,0.168157,-440.284819,-440.273864,-440.27292,-440.322396,37.251,-1875.1004309851,-1886.000889824,-1897.262793847,-1742.1758270241 +gdb_69853,CC12OC1C1CC2(C)C1,2.22188,2.05329,1.47597,1.8407,80.94,-0.2438,0.0817,0.3255,1003.0142,0.182859,-387.059844,-387.051855,-387.050911,-387.091552,32.951,-2019.206617817,-2032.858076112,-2044.71297614,-1876.47781324 +gdb_79233,CC12C3C(O)C1(O)CN23,2.22663,1.69976,1.60243,1.6532,71.42,-0.2359,0.0509,0.2868,977.1426,0.147011,-439.018067,-439.009859,-439.008915,-439.050256,32.285,-1708.053770131,-1718.900890705,-1728.9768027181,-1585.11910945 +gdb_344,CN=C(C=O)N,9.49914,2.31209,1.88308,2.7489,50.95,-0.2476,-0.0605,0.187,629.4902,0.095327,-302.564379,-302.557593,-302.556649,-302.594563,23.292,-1123.318921116,-1129.725160497,-1136.244979007,-1046.511819516 +gdb_56883,CC(C#C)C1CC(O)C1,3.19817,0.90924,0.75503,1.0934,84.95,-0.2544,0.0552,0.3096,1525.662,0.180355,-387.047724,-387.037752,-387.036808,-387.082734,37.441,-2011.6012087371,-2024.0083166851,-2035.863216713,-1870.9444388781 +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_8880,CCC(C)C(=O)CC,4.00285,1.00676,0.96569,2.3918,78.76,-0.2363,-0.0059,0.2304,1368.7753,0.197317,-350.241575,-350.231015,-350.230071,-350.278334,36.83,-2036.7498869301,-2049.6759448211,-2062.124468363,-1892.946786945 +gdb_70269,OC12CC1NC(C2)C#N,3.81338,1.11017,0.97983,4.2461,72.43,-0.2334,0.0193,0.2527,1192.6687,0.137317,-417.995303,-417.987334,-417.98639,-418.027702,30.994,-1681.840836674,-1691.949379155,-1701.432295163,-1565.671350522 +gdb_26827,Cc1cc(oc1N)C=O,3.52332,1.12643,0.85871,5.5872,82.67,-0.2013,-0.0376,0.1638,1294.4062,0.123614,-437.937446,-437.928588,-437.927644,-437.971558,31.786,-1657.8059869561,-1666.468121192,-1675.358041195,-1549.448987854 +gdb_5687,c1[nH]c2c(n1)CCC2,4.6296,2.03672,1.45827,3.4956,70.44,-0.2039,0.0349,0.2388,837.5649,0.135161,-342.83172,-342.82547,-342.824526,-342.86205,24.421,-1619.7149356381,-1630.0136133461,-1638.904160858,-1511.6302754421 +gdb_71828,CC12N=CN3CC1(N)C23,2.56094,2.12178,1.42292,2.4274,74.85,-0.2236,-0.0018,0.2217,940.2322,0.148768,-398.071695,-398.063981,-398.063037,-398.103236,30.981,-1717.506565707,-1728.6636757271,-1738.73958774,-1594.0611127 +gdb_64657,OC1(CC#N)C2CC1N2,3.55735,1.20984,1.09736,2.0523,72.82,-0.2499,0.0183,0.2681,1120.558,0.136421,-417.941807,-417.933884,-417.93294,-417.97449,30.652,-1648.27161521,-1658.409023105,-1667.891939113,-1532.280341614 +gdb_97260,NC=[NH+]C(C#C)C([O-])=O,2.15599,0.87351,0.62371,3.0599,87.84,-0.1528,-0.0143,0.1385,1671.8459,0.106386,-453.921194,-453.909317,-453.908373,-453.961549,37.365,-1499.0035393441,-1504.882043656,-1513.178967654,-1400.941452896 +gdb_107329,CCC12NC1C=CC2O,2.6291,1.53011,1.19242,2.4649,78.91,-0.232,0.0026,0.2346,1112.2081,0.171717,-403.132115,-403.123567,-403.122623,-403.165075,33.387,-1915.953149412,-1928.364649923,-1939.626553946,-1780.38736007 +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_26800,C(#N)c1nc(c(o1)N)N,3.75833,1.16372,0.89334,5.992,74.22,-0.2181,-0.0468,0.1712,1197.3243,0.090626,-448.96154,-448.953407,-448.952463,-448.994263,29.484,-1363.788527533,-1370.238692544,-1377.349624532,-1273.948064003 +gdb_114824,OCC1OC2CCC12O,2.62317,1.28725,1.14906,2.6869,70.74,-0.2475,0.0485,0.296,1153.6377,0.158194,-460.11781,-460.108894,-460.10795,-460.151734,33.404,-1782.5717188991,-1793.8631158451,-1804.532023863,-1654.092388694 +gdb_123051,CCOCCC1CCO1,6.08838,0.54516,0.52648,1.0995,84.28,-0.2442,0.0849,0.3291,2178.362,0.204364,-425.403417,-425.39295,-425.392006,-425.44062,36.378,-2097.7832947971,-2111.6562637691,-2124.697155807,-1944.8756667311 +gdb_123888,c1c(nnnn1)N2CC2,4.70299,1.23997,1.02074,6.1185,72.84,-0.2508,-0.0793,0.1715,1097.7174,0.101184,-428.962901,-428.955714,-428.95477,-428.995197,26.033,-1352.371628787,-1360.303970056,-1368.007898049,-1255.525654781 +gdb_49140,O=CC1=CC(NC1)C#N,3.95149,0.96365,0.88433,2.3238,74.48,-0.2535,-0.0809,0.1727,1280.7431,0.113241,-416.825659,-416.81749,-416.816546,-416.85913,29.063,-1575.730319792,-1583.936254985,-1592.233178983,-1473.60448506 +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_113473,OCC1CC11CC2CN12,2.68044,1.35865,1.1451,0.7542,79.0,-0.2289,0.0658,0.2947,1151.8635,0.171173,-403.078087,-403.06962,-403.068676,-403.111185,32.832,-1882.05009316,-1894.5124219,-1905.774325923,-1746.5709000601 +gdb_23906,CCCCC(F)(F)F,4.55482,0.85904,0.84528,2.2105,57.81,-0.3339,0.0832,0.417,1382.3428,0.137765,-495.391977,-495.383147,-495.382203,-495.426375,31.009,-1568.4399202301,-1578.0075499531,-1587.4910934701,-1456.3322998351 +gdb_38784,C1C2OC2C2C3OC1C23,2.92561,2.0388,1.67406,3.1866,69.58,-0.2268,0.0751,0.302,853.5893,0.138369,-421.768755,-421.762594,-421.761649,-421.798956,26.061,-1700.5550375811,-1711.7987438431,-1721.281032342,-1583.3664768131 +gdb_83792,CC1C2OCC3CN3C12,2.34028,1.76791,1.49844,1.283,78.01,-0.2095,0.071,0.2804,1004.0759,0.17271,-403.082702,-403.074803,-403.073858,-403.114881,31.227,-1884.946047195,-1897.764801047,-1909.026077561,-1748.8901733241 +gdb_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_133036,CCc1cnc(nc1)F,4.71214,0.97146,0.86632,4.0485,73.17,-0.2632,-0.05,0.2132,1306.8447,0.125287,-442.101657,-442.093839,-442.092895,-442.134966,28.544,-1652.019098958,-1661.3338425541,-1670.2237625571,-1543.1933506331 +gdb_125185,Cc1c2c(n[nH]1)ocn2,3.51516,1.66187,1.13641,2.4397,69.8,-0.2281,-0.0163,0.2119,996.6998,0.103984,-432.891127,-432.884096,-432.883152,-432.923553,25.916,-1468.20790766,-1476.238767842,-1483.942695835,-1371.80369999 +gdb_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_119967,CCC1C(C)N1CCO,3.1414,0.89561,0.79594,1.9562,86.41,-0.2194,0.0783,0.2977,1566.8729,0.216029,-405.517821,-405.506979,-405.506034,-405.554225,39.573,-2157.3018959381,-2171.8281017791,-2185.461362313,-1997.155324048 +gdb_119597,COCC12NC1CC=C2,3.51113,1.11724,1.04219,2.4042,79.95,-0.2264,0.0164,0.2428,1244.8985,0.171593,-403.114821,-403.106176,-403.105232,-403.148564,32.517,-1905.101008766,-1917.4516409041,-1928.713544927,-1770.026558971 +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_130789,O=C1ON=NC(=C1)C#N,3.85325,1.23749,0.93667,0.9428,64.02,-0.307,-0.1478,0.1592,1093.1865,0.052971,-467.580085,-467.57303,-467.572086,-467.612097,24.934,-1137.035640347,-1141.496601828,-1146.828545801,-1066.857543823 +gdb_662,C1CC2CCC12,6.13317,3.90634,3.01538,0.1319,59.31,-0.2634,0.0842,0.3476,515.3423,0.144832,-234.470922,-234.465379,-234.464435,-234.500807,20.966,-1498.21538804,-1508.957714611,-1517.849517141,-1395.350975215 +gdb_17052,OCC1C2NC1C2=O,5.30587,1.29981,1.24096,1.5954,62.47,-0.2548,-0.004,0.2508,973.6521,0.119275,-399.728159,-399.720947,-399.720003,-399.759921,26.647,-1430.324561821,-1439.130395618,-1447.427947125,-1329.620034974 +gdb_85684,CC1CC(C#C)C11CO1,2.48598,1.35428,1.0452,1.7611,81.72,-0.248,0.0438,0.2918,1208.3062,0.157069,-385.829013,-385.819977,-385.819033,-385.862715,34.349,-1874.700707752,-1885.9180586361,-1896.586966654,-1746.5941178931 +gdb_98184,CCC(=O)C(C)(C)CO,2.97344,0.95912,0.87574,1.2072,81.87,-0.2375,-0.0078,0.2297,1468.3285,0.201825,-425.451232,-425.439696,-425.438752,-425.487971,41.497,-2127.7876376321,-2140.9897994831,-2154.030691521,-1974.58884539 +gdb_33100,CCOc1coc(n1)N,4.78443,0.88774,0.7564,1.859,72.61,-0.1875,0.0357,0.2231,1480.4775,0.135955,-455.175652,-455.166676,-455.165732,-455.210253,32.426,-1658.3356045521,-1667.8116179611,-1677.294533969,-1543.291869546 +gdb_100838,COC(C)C(C)CC=O,3.55141,0.75494,0.65705,3.1056,83.85,-0.2476,-0.019,0.2287,1737.764,0.201358,-425.432698,-425.421208,-425.420264,-425.470387,40.025,-2116.1573858261,-2129.3884130911,-2142.429305129,-1963.554727134 +gdb_59587,CC(C)C1CN=C(C)O1,3.21224,1.0801,0.85959,1.4539,83.41,-0.2379,0.0331,0.271,1421.6662,0.193409,-404.390217,-404.380304,-404.37936,-404.425342,36.317,-2077.571857416,-2090.9039136301,-2103.351809663,-1929.9936632871 +gdb_81643,CC1=NC2CC(O1)C2O,2.67891,1.64649,1.48302,1.4626,71.54,-0.2386,0.0113,0.2499,983.6748,0.148907,-439.08818,-439.080453,-439.079509,-439.120057,30.5,-1752.0503086481,-1763.199261051,-1773.275173064,-1628.919865159 +gdb_91300,CC1CC2OC(C#N)C12,2.33634,1.70235,1.18828,4.3541,75.2,-0.2676,-0.0015,0.266,1068.9566,0.147947,-401.923572,-401.915397,-401.914453,-401.956919,30.72,-1785.433159939,-1796.301615819,-1806.377527832,-1663.4811783521 +gdb_30092,CC1CC1C1=CC=CO1,3.62005,1.14437,1.05247,0.4377,83.79,-0.2031,0.021,0.2241,1219.9638,0.160283,-385.912489,-385.904324,-385.903379,-385.945635,31.361,-1927.0826490361,-1938.8465602591,-1949.514840768,-1798.6271641731 +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_93468,NC1CNC(=O)NC1=O,3.00199,1.38649,0.9774,2.6085,66.39,-0.2538,-0.0149,0.239,1138.9373,0.127534,-471.286685,-471.278523,-471.277579,-471.319582,30.359,-1579.405640005,-1588.503265487,-1597.39318549,-1469.67000363 +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_49107,O=CC1=C2CC3C(C1)C23,3.6382,1.44446,1.19852,3.9052,83.41,-0.2288,-0.0808,0.148,1030.8065,0.136271,-384.605058,-384.598045,-384.5971,-384.636461,27.986,-1734.509549571,-1745.2192456741,-1754.701534173,-1618.331278293 +gdb_67211,CC1(C)C2C3OC1C23O,2.64814,1.71239,1.31033,0.9064,74.32,-0.2272,0.0675,0.2947,1026.1763,0.157553,-422.955843,-422.947528,-422.946584,-422.987932,33.331,-1817.6118214591,-1829.280978823,-1839.949886841,-1688.2370359111 +gdb_8552,CC12CC3CC1(C)C23,2.76318,2.60654,1.65723,0.3335,78.98,-0.2333,0.0936,0.3269,868.9893,0.177319,-311.831735,-311.824136,-311.823191,-311.862885,30.417,-1916.590071047,-1929.5977051081,-1940.859609131,-1782.8942585251 +gdb_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_52580,CC#CC(C#C)C(C)C,2.02698,1.06367,0.7268,0.7342,93.78,-0.2462,0.0405,0.2867,1618.992,0.178096,-349.904644,-349.893175,-349.892231,-349.9427,40.389,-2058.4930737801,-2069.9614282641,-2081.816328292,-1920.0037200071 +gdb_88117,CC1CC11CCNC1=O,2.5873,1.44322,1.09375,3.571,80.12,-0.2372,0.0345,0.2718,1174.4459,0.172567,-403.194926,-403.186256,-403.185311,-403.228257,32.92,-1955.3676172111,-1967.7025616241,-1978.963838138,-1820.0346337081 +gdb_122999,CCOCCC1(CC1)O,4.66443,0.59678,0.57678,1.6595,83.83,-0.2372,0.0673,0.3044,2035.4894,0.20244,-425.403219,-425.392119,-425.391174,-425.440596,39.366,-2097.659048015,-2111.13480379,-2124.175068319,-1944.8606065151 +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_34536,N#CC1=CC2CC2CC1,3.7926,1.16481,0.98491,5.0867,85.36,-0.2441,-0.037,0.2071,1200.7951,0.150688,-364.841154,-364.833622,-364.832677,-364.873113,29.709,-1870.39097594,-1881.663547616,-1891.73883212,-1747.824035533 +gdb_39407,C1CC2OC3C(C1)OC23,2.40507,2.16202,1.72839,0.1427,72.75,-0.2421,0.063,0.3051,890.6782,0.162887,-422.995896,-422.989389,-422.988445,-423.026421,27.461,-1842.7454394361,-1855.5491330721,-1866.21804109,-1712.3892298121 +gdb_16420,CC1COC2CN1C2,3.43289,2.15595,1.72575,0.3174,70.46,-0.2098,0.0808,0.2905,835.0804,0.167844,-365.023072,-365.016238,-365.015294,-365.053622,27.768,-1751.3757364731,-1763.973607157,-1774.643142684,-1623.424768846 +gdb_110861,CCC1C2OC(C)C12C,2.17616,1.27704,1.08319,1.6443,86.47,-0.2264,0.0828,0.3092,1315.8355,0.204071,-388.261378,-388.251398,-388.250454,-388.295882,37.541,-2145.328396709,-2159.5075900731,-2172.548482111,-1990.983145524 +gdb_73398,CC12CCC3C1CCC23,2.50631,1.9193,1.45698,0.0598,88.18,-0.2673,0.0853,0.3525,1024.7464,0.209587,-351.172018,-351.164546,-351.163602,-351.203222,31.829,-2225.930045232,-2241.6836586771,-2254.724550715,-2069.770038019 +gdb_15133,C1CC1N=CNC=O,5.97228,0.92421,0.84299,1.8316,73.09,-0.2408,-0.0225,0.2183,1330.2545,0.130523,-379.932151,-379.924122,-379.923178,-379.965451,28.563,-1546.060439254,-1555.242150942,-1564.132698454,-1439.583457116 +gdb_121909,CC(O)C(O)CCCO,3.59742,0.61775,0.55098,1.3161,79.02,-0.2498,0.069,0.3188,2026.1356,0.202304,-462.556057,-462.544325,-462.543381,-462.593635,41.691,-2056.8904157941,-2069.9689583721,-2083.0098504101,-1903.962079931 +gdb_21389,c1coc2c1cn[nH]2,5.54799,2.21909,1.58509,1.7521,60.32,-0.2176,0.009,0.2266,722.1667,0.087807,-377.533665,-377.528259,-377.527315,-377.562959,21.284,-1296.692127708,-1303.965584527,-1310.484148019,-1214.44326806 +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_83518,CC1C2COC1C1NC21,2.78068,1.74969,1.56775,1.4763,76.67,-0.2342,0.0812,0.3154,959.4154,0.17449,-403.124791,-403.117734,-403.11679,-403.155777,29.587,-1911.3572734961,-1924.704389926,-1935.966293949,-1774.552781388 +gdb_599,CC1CC1C#N,6.09231,2.90988,2.26761,4.1979,54.41,-0.2867,0.0307,0.3174,577.6433,0.108412,-249.363949,-249.35778,-249.356836,-249.393472,22.047,-1282.827316353,-1290.510536549,-1297.623351064,-1199.484081009 +gdb_127827,CN=C(c1cc[nH]n1)N,4.47764,1.05122,0.85675,2.7709,79.86,-0.2163,-0.0034,0.2129,1317.107,0.138103,-414.219338,-414.210819,-414.209874,-414.252609,31.717,-1661.54970565,-1671.312490672,-1680.794779171,-1545.56721718 +gdb_64320,CC1(O)CCC=CCC1,2.50667,1.39592,1.13633,1.3457,86.48,-0.2302,0.027,0.2572,1205.4967,0.206543,-388.310719,-388.301528,-388.300584,-388.343831,36.8,-2176.2903182781,-2190.964616243,-2204.005508281,-2021.071574565 +gdb_7274,CC(C)N(C)CC#N,3.89915,1.18791,0.97987,4.2975,76.65,-0.2345,0.0264,0.261,1222.1034,0.175509,-345.18474,-345.175102,-345.174158,-345.219444,34.561,-1840.55292299,-1852.279811182,-1863.542342714,-1708.471063616 +gdb_66474,CC12CC3C1C1C2C31O,3.36051,1.5649,1.44125,1.2995,78.33,-0.2287,0.0779,0.3065,985.0054,0.159379,-385.81795,-385.810589,-385.809645,-385.849034,30.913,-1867.7585756851,-1880.0270041441,-1890.695912162,-1738.0091672641 +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_87483,CC1C2OC1C21CC1O,4.04223,1.12178,1.03117,2.8582,77.3,-0.2294,0.0718,0.3012,1221.1429,0.157511,-422.923912,-422.915508,-422.914564,-422.956554,32.904,-1797.57483158,-1809.188140643,-1819.857048661,-1668.547058509 +gdb_92514,CC1CC2COC2C1=O,2.30819,1.70615,1.39178,3.7345,73.97,-0.2306,-0.0327,0.1979,1025.5613,0.160392,-423.03393,-423.025866,-423.024921,-423.066674,30.63,-1866.6121167421,-1878.4387788651,-1889.107059374,-1737.648349589 +gdb_20678,CC1=CON=NC1=N,3.31049,2.3302,1.37913,2.0987,66.16,-0.2459,-0.0803,0.1656,831.7173,0.094533,-394.739311,-394.732217,-394.731273,-394.770674,25.978,-1276.790052264,-1283.892199126,-1291.003758623,-1188.845920932 +gdb_118002,CCCC(O)C(C)C#C,3.37765,0.76928,0.65607,1.7016,88.81,-0.2539,0.0531,0.3069,1774.6446,0.20182,-388.26404,-388.252471,-388.251527,-388.301275,41.7,-2146.9988256671,-2160.1809072301,-2173.221799268,-1994.367301561 +gdb_42100,C1CCC2(C1)CCCO2,3.39002,1.21486,1.15384,1.2677,84.66,-0.2385,0.0806,0.3191,1210.0082,0.208643,-388.321931,-388.313517,-388.312573,-388.356664,32.744,-2183.3259491861,-2198.4878216441,-2211.528713682,-2029.1243975621 +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_13493,CC(O)C1NCC1=O,3.10274,1.7002,1.43661,2.6625,64.59,-0.2402,-0.0306,0.2097,940.7194,0.140636,-400.987335,-400.9789,-400.977956,-401.020532,30.697,-1592.617214491,-1602.432710269,-1611.916253786,-1479.442201287 +gdb_65970,CC1(OCC11CN1)C=O,2.07068,1.73464,1.37316,2.0203,71.76,-0.2482,-0.0396,0.2086,1034.9579,0.145326,-439.045859,-439.036905,-439.03596,-439.079623,32.767,-1725.4935002591,-1735.8724991191,-1745.947783623,-1603.5471662531 +gdb_115495,OCC1OCC(CO)=C1,3.97897,0.86363,0.75165,4.0968,74.79,-0.2306,0.016,0.2466,1499.4751,0.158275,-460.152164,-460.142673,-460.141729,-460.18726,33.884,-1804.1291630851,-1815.059742356,-1825.728650374,-1676.385273428 +gdb_48405,O=CC1(CC2OC12)C=O,2.18662,1.71957,1.1945,1.9704,65.62,-0.2549,-0.0518,0.2031,1026.819,0.109506,-457.728377,-457.72,-457.719056,-457.762811,29.358,-1538.8842463301,-1546.959659651,-1555.256583649,-1437.466869259 +gdb_28342,Cc1ccc([nH]c1=O)N,3.16107,1.3566,0.95589,4.9872,82.68,-0.1908,-0.0153,0.1755,1196.62,0.137716,-418.093019,-418.084614,-418.083669,-418.125712,32.194,-1743.1585061181,-1752.993454675,-1762.475743174,-1627.1735076121 +gdb_115434,OCC1CCC(C1)C#N,4.68183,0.80119,0.71918,4.7324,79.83,-0.2767,0.0388,0.3155,1541.9858,0.172241,-403.177697,-403.168498,-403.167554,-403.213247,33.605,-1944.5562646501,-1956.559256802,-1967.821160825,-1810.6157236181 +gdb_26534,Cc1c(=O)cc[nH]c1N,2.28106,1.844,1.0281,6.7339,79.79,-0.2025,-0.0028,0.1997,1114.67,0.137711,-418.074966,-418.066455,-418.065511,-418.107767,32.423,-1731.830086141,-1741.5985187441,-1751.081434752,-1615.9128586071 +gdb_103573,CCC1(O)CC(=O)C1O,2.35345,1.23154,1.14617,2.8163,71.57,-0.2494,-0.0302,0.2192,1197.5656,0.155745,-460.166095,-460.156199,-460.155255,-460.200623,36.518,-1812.8709909641,-1823.5474290901,-1834.2163371081,-1684.770676195 +gdb_67346,CC12C3OC1C3NC2=O,2.9056,1.91452,1.33118,2.2459,67.96,-0.2384,0.0012,0.2396,929.4619,0.124497,-437.852065,-437.844893,-437.843949,-437.883334,28.546,-1604.2286410271,-1613.948755437,-1622.83867544,-1494.087633838 +gdb_101701,COC(C)CC1(C)CO1,2.64244,0.98981,0.84384,2.6489,82.2,-0.252,0.0769,0.3288,1491.483,0.202237,-425.404949,-425.394053,-425.393109,-425.441632,39.228,-2098.7446385851,-2112.3484061961,-2125.389298234,-1945.5107058391 +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_36686,C#CCCC1CC2OC12,4.93394,0.7447,0.71206,2.168,81.2,-0.2527,0.0563,0.309,1592.1782,0.15769,-385.815696,-385.80687,-385.805926,-385.849927,33.071,-1866.3441703991,-1877.6932981731,-1888.362206191,-1738.5695328011 +gdb_55522,C(=O)(C(=N)NC(=O)N)N,3.55044,1.00496,0.79278,5.8022,65.76,-0.257,-0.0537,0.2033,1346.9676,0.113635,-487.350082,-487.341041,-487.340097,-487.384379,32.957,-1470.583656734,-1478.240521552,-1486.53744555,-1368.103906926 +gdb_77690,CC1(O)CC2(CC2)C1O,2.5966,1.3263,1.17733,1.1637,79.01,-0.248,0.071,0.3191,1170.7122,0.180369,-424.20225,-424.192691,-424.191747,-424.23583,37.266,-1971.8918117081,-1984.5574533641,-1996.412353392,-1830.0816803071 +gdb_109453,COC1C(=N)OC11CC1,2.39869,1.49694,1.02441,1.7766,74.82,-0.2529,0.0155,0.2684,1188.2968,0.146133,-439.049983,-439.041175,-439.040231,-439.083743,32.392,-1728.081347375,-1738.551962549,-1748.627874562,-1606.1325033331 +gdb_11090,C#CC1CC(O1)C#N,8.94707,1.07578,1.03,4.2337,65.6,-0.2812,-0.0207,0.2605,1075.0305,0.094406,-361.411687,-361.404152,-361.403208,-361.444323,26.612,-1368.75400625,-1375.5806766611,-1382.692236158,-1282.2249077131 +gdb_19170,CC1C2C(O)C1C2=O,3.53527,1.84888,1.44744,2.8116,65.45,-0.2374,0.0036,0.241,878.7348,0.12982,-383.694039,-383.686574,-383.68563,-383.72537,28.525,-1557.518126085,-1567.0543803581,-1575.94492787,-1450.165768892 +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_68132,CC12CC(C1)(CC2)C#C,3.66319,1.19843,1.06725,0.8886,89.91,-0.2508,0.0513,0.3021,1211.5353,0.182828,-349.92732,-349.918871,-349.917927,-349.959652,34.473,-2072.7224678641,-2086.0858995281,-2097.940799556,-1930.6412525751 +gdb_44319,O=C1NC2C3N4CC13C24,3.59621,1.85052,1.4337,2.16,68.51,-0.2231,0.0045,0.2276,869.4873,0.114805,-416.704125,-416.698099,-416.697154,-416.734266,25.098,-1499.466640986,-1509.0173279661,-1517.313624455,-1395.251201284 +gdb_27123,c1nc(c(o1)NC=O)N,3.26651,1.29332,0.93105,3.315,69.17,-0.2171,-0.0136,0.2036,1163.6762,0.102338,-470.046953,-470.038841,-470.037897,-470.08106,28.584,-1429.314272331,-1436.666167775,-1444.370095768,-1333.708883618 +gdb_58549,CC(O)C1(O)CCC1=O,2.05103,1.51886,1.35703,0.8053,71.15,-0.2431,-0.0329,0.2102,1089.8958,0.155742,-460.167296,-460.157306,-460.156362,-460.202216,36.612,-1813.6246292731,-1824.2420815531,-1834.9109895711,-1685.7702980321 +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_52879,CC#CC1(CN1)C1CC1,2.85799,0.99617,0.816,1.7788,89.26,-0.2264,0.0446,0.271,1487.7274,0.169985,-365.950188,-365.940412,-365.939468,-365.986766,35.205,-1938.4681723321,-1950.1097193,-1961.371623323,-1805.4287342241 +gdb_77871,CC1C2C(C)=CCC12O,2.31256,1.43321,1.24376,1.2807,84.35,-0.2177,0.027,0.2446,1161.5655,0.181494,-387.095993,-387.086774,-387.08583,-387.129181,35.832,-2041.8904406581,-2054.7700628831,-2066.624962911,-1900.0903494011 +gdb_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_115525,CC1(NCC1CO)C#N,2.73794,1.08256,1.02942,3.9469,76.08,-0.2485,0.0231,0.2716,1261.5673,0.158693,-419.191901,-419.182282,-419.181338,-419.226323,35.005,-1804.865231142,-1815.715489261,-1826.384397279,-1676.594233925 +gdb_23108,C1C(=NO)C(=CN1)C=O,1.94001,1.7817,0.93432,4.9828,76.69,-0.2003,-0.0407,0.1596,1165.6441,0.112354,-453.928444,-453.91977,-453.918826,-453.962407,30.656,-1503.552979594,-1511.4413952331,-1519.738319231,-1401.479855618 +gdb_4818,CNc1cn(cn1)C,5.1234,1.37525,1.10419,2.9219,72.66,-0.1762,0.041,0.2172,1080.0663,0.143709,-360.073751,-360.065539,-360.064595,-360.106537,29.414,-1622.644775159,-1632.600205444,-1642.083748961,-1509.107689262 +gdb_78460,OC1C2C1C1CC2C1O,3.77994,1.19824,1.11979,2.734,74.23,-0.2379,0.0707,0.3086,1131.1734,0.160073,-422.963741,-422.955938,-422.954994,-422.995496,31.781,-1822.5678875411,-1834.5583295131,-1845.227237531,-1692.9835139871 +gdb_105867,OCC12C(O)C1OC2=O,2.25996,1.51338,1.13797,2.3344,61.23,-0.2694,-0.0108,0.2586,1077.965,0.111146,-494.876367,-494.868004,-494.86706,-494.909958,30.524,-1495.0734504771,-1503.157021415,-1511.453945413,-1392.871059647 +gdb_59368,CC(O)C1CC(C)C=C1,2.82864,1.17223,1.06324,1.448,87.29,-0.2424,0.016,0.2584,1291.1211,0.205859,-388.311037,-388.3014,-388.300456,-388.345212,37.133,-2176.48986614,-2190.884295091,-2203.925187129,-2021.938164494 +gdb_64885,C1C(CN1C=O)(C=O)O,4.26738,0.89223,0.86397,2.6104,68.85,-0.2539,-0.0568,0.1971,1328.9312,0.122391,-475.033877,-475.025073,-475.024129,-475.068477,31.042,-1581.6414545721,-1590.336846785,-1599.226766788,-1473.33465619 +gdb_99850,CC(N)C(N)(CO)C#N,2.06193,1.27356,1.19431,3.4914,74.87,-0.2488,0.0249,0.2737,1208.6941,0.170007,-436.461599,-436.450919,-436.449975,-436.496669,39.263,-1825.156362166,-1836.228758471,-1847.490662494,-1690.298402976 +gdb_91612,OC1CC2CC1C(=N)O2,2.17705,2.12478,1.49397,3.1604,71.53,-0.2641,0.0184,0.2824,939.7323,0.150812,-439.112959,-439.105853,-439.104908,-439.144285,29.042,-1767.5993541591,-1779.1379896511,-1789.213274155,-1644.1231532111 +gdb_108902,CCC1=CN(CC1)C=O,3.59024,0.91145,0.7704,4.1043,87.9,-0.2035,0.0021,0.2056,1512.9008,0.171396,-403.195596,-403.186244,-403.1853,-403.230709,33.391,-1955.7880482411,-1967.695031516,-1978.956935539,-1821.573285776 +gdb_79056,CC1C2C3C=C(C)C1C23,2.40328,1.85004,1.39842,0.3233,86.76,-0.2079,0.0249,0.2328,1038.4167,0.183551,-349.93792,-349.929929,-349.928984,-349.969879,32.449,-2079.3740632641,-2093.0248940501,-2104.879166569,-1937.0587871181 +gdb_101552,CCC(C)NC(=O)C=O,2.18073,0.96574,0.90295,2.3822,77.94,-0.2492,-0.0745,0.1748,1462.7649,0.168514,-440.335273,-440.324756,-440.323812,-440.372234,36.795,-1906.760770071,-1917.936077852,-1929.197981875,-1773.449620566 +gdb_85592,CN1CC(=O)CNC1=O,2.92814,1.39897,0.98452,0.8727,69.68,-0.2427,-0.0342,0.2085,1156.0268,0.136853,-455.205287,-455.196682,-455.195738,-455.239151,31.002,-1676.931833767,-1686.640653015,-1696.123569023,-1561.425624628 +gdb_30196,CC1CC2=CC=C(C)N12,2.50219,1.66032,1.06178,2.1771,88.08,-0.1857,0.0531,0.2388,1172.2355,0.171747,-366.031184,-366.022503,-366.021559,-366.064691,32.744,-1989.2938912961,-2001.6225606191,-2012.884464642,-1854.3273730491 +gdb_35262,N#CC1NC1C1COC1,3.25777,1.02564,0.87004,4.0271,73.07,-0.2556,0.0088,0.2645,1310.7551,0.136613,-417.961938,-417.953463,-417.952519,-417.997062,29.81,-1660.903998889,-1670.695021816,-1680.177937824,-1546.444474762 +gdb_114146,CCC1CC2(OC12)C#N,5.05614,0.89784,0.83144,4.4929,78.34,-0.2761,-0.0026,0.2736,1398.4072,0.146804,-401.927399,-401.918741,-401.917796,-401.960953,32.059,-1787.834636882,-1798.4000059151,-1808.475290419,-1666.0125496581 +gdb_128441,COC(=O)c1cnno1,4.8069,1.07064,0.88048,3.0572,63.23,-0.2946,-0.0819,0.2127,1222.1443,0.08827,-489.882335,-489.874383,-489.873439,-489.91586,27.064,-1338.2859342641,-1344.849678404,-1351.960610392,-1249.0528994461 +gdb_80728,OC1C2NC(CC#N)C12,3.57495,1.06621,0.99919,4.5076,71.89,-0.241,0.0311,0.2721,1207.8332,0.137068,-417.965922,-417.957925,-417.956981,-417.998933,30.518,-1663.403994745,-1673.4949669741,-1682.977882982,-1547.618544101 +gdb_45579,N=C1OC2CCOCC12,2.88065,1.55334,1.20614,3.2679,72.45,-0.2558,0.0251,0.2809,1051.0282,0.150397,-439.088487,-439.081106,-439.080162,-439.120769,28.585,-1752.242953911,-1763.609024428,-1773.684936441,-1629.366651567 +gdb_103743,CC1(CO)CC1(O)CO,2.08466,1.3898,0.97994,0.9858,75.41,-0.2361,0.0653,0.3014,1271.1893,0.179721,-461.335666,-461.325113,-461.324169,-461.370598,39.388,-1918.9356996891,-1930.9769698901,-1942.831869918,-1777.7179367841 +gdb_130089,c1c2n(nc1N)CC=C2,5.09495,1.28984,1.03744,1.9745,80.33,-0.1905,-0.0212,0.1692,1103.6557,0.127975,-396.958762,-396.951675,-396.950731,-396.990062,28.039,-1646.982711724,-1656.756164399,-1665.646084402,-1536.75699082 +gdb_28537,c1c(c(nc(n1)N)N)O,3.23416,1.43285,0.99401,2.213,73.74,-0.1915,-0.0037,0.1878,1113.9532,0.114988,-450.200141,-450.192045,-450.191101,-450.23218,31.611,-1513.170182528,-1521.42067086,-1529.717594858,-1409.52954107 +gdb_102326,COC(CC(C)O)C=O,2.05915,0.99772,0.79583,1.3482,76.79,-0.2421,-0.0286,0.2135,1540.9492,0.178049,-461.360369,-461.349223,-461.348279,-461.397753,38.689,-1934.4370545161,-1946.10621188,-1957.961111908,-1794.7579436791 +gdb_6452,CC1(CC(O)C1)C=O,4.23261,1.27584,1.1704,2.2392,68.39,-0.2512,-0.0216,0.2296,1060.9922,0.151642,-384.940192,-384.931603,-384.930659,-384.973216,31.754,-1711.6387290481,-1722.246768693,-1732.323308215,-1591.97778282 +gdb_16563,C1OC2CC1N=CO2,3.29775,2.78466,2.23686,1.7789,59.31,-0.255,0.0146,0.2696,674.3181,0.122918,-399.818815,-399.81324,-399.812296,-399.84831,22.476,-1487.212017725,-1497.045083755,-1505.342635262,-1385.084927975 +gdb_103461,CC1(CO)N2CCC12C,2.43839,1.39787,1.16956,2.4937,82.25,-0.2312,0.0829,0.3141,1186.7074,0.193315,-404.307131,-404.297504,-404.296559,-404.341035,36.892,-2025.4346446421,-2038.94616843,-2051.393436954,-1877.090262024 +gdb_32496,CCc1c[nH]cc1C#N,1.98619,1.70089,0.97847,6.0849,81.6,-0.2306,-0.0049,0.2257,1193.2325,0.137886,-380.937815,-380.929328,-380.928384,-380.971369,31.339,-1782.442452045,-1792.2265723731,-1801.709488381,-1667.25376246 +gdb_48917,O=CC12CN3C1CCC23,3.05767,1.48885,1.27853,2.2857,76.23,-0.225,-0.0362,0.1888,1031.1054,0.149167,-401.895223,-401.88794,-401.886996,-401.927257,28.315,-1767.643907298,-1779.0721012061,-1789.148013219,-1644.868006394 +gdb_79367,CC1C2C3CC2(C#C)N13,3.07998,1.4663,1.13935,1.6578,84.26,-0.2318,0.0233,0.2551,1106.3199,0.146649,-364.684054,-364.676141,-364.675197,-364.716122,31.456,-1771.8093120401,-1782.8428027871,-1792.9187148,-1649.3107701141 +gdb_102951,OCC(CCC=O)C#C,2.13588,0.8587,0.63928,3.7223,78.79,-0.2469,-0.0183,0.2286,1696.2616,0.155197,-422.995711,-422.984973,-422.984029,-423.032904,37.054,-1842.629350271,-1852.7780533281,-1863.446961346,-1716.457370659 +gdb_24907,N=C1CC2=C(N1)OC=N2,4.97617,1.33048,1.05851,2.8528,69.9,-0.2068,0.0002,0.207,1043.5102,0.103815,-432.890044,-432.883379,-432.882435,-432.92113,25.953,-1467.528315413,-1475.788843889,-1483.492771882,-1370.283245683 +gdb_121855,CC#CC(O)CCCO,4.28834,0.52201,0.47948,3.1215,85.12,-0.2494,0.0403,0.2897,2282.2465,0.178931,-424.194506,-424.182711,-424.181767,-424.234027,39.772,-1967.0323820121,-1978.294913544,-1990.149813572,-1828.9502815801 +gdb_66535,OC12C3C1N1C3C21C#C,3.0297,1.67683,1.27174,1.2413,72.98,-0.217,0.0119,0.2289,960.4145,0.098915,-399.379165,-399.371921,-399.370977,-399.410582,28.814,-1444.498107604,-1452.396563387,-1460.10049138,-1348.076957191 +gdb_41732,C1CC23COCC2C3O1,3.73507,1.40925,1.218,1.9606,74.13,-0.2301,0.0877,0.3178,1053.6127,0.162249,-423.01539,-423.008311,-423.007367,-423.046682,28.403,-1854.9780998821,-1867.42285837,-1878.091766388,-1725.103189661 +gdb_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_4725,Cc1coc(n1)C#N,6.76149,1.35866,1.13932,5.0461,65.43,-0.2639,-0.0623,0.2016,973.2393,0.084622,-377.567486,-377.56064,-377.559696,-377.598762,24.15,-1317.915109597,-1324.284953456,-1330.803516948,-1236.909972787 +gdb_331,C(#N)C(C#N)N,5.74651,2.87292,2.03264,3.6178,43.93,-0.3037,-0.0279,0.2758,562.9596,0.061962,-280.273691,-280.267611,-280.266667,-280.303301,20.295,-929.323886257,-933.50748876,-938.248319255,-872.160953902 +gdb_41003,C1CC23C1CC1C2CC31,2.93831,1.93769,1.44057,0.1486,86.71,-0.2556,0.0936,0.3493,972.1826,0.185966,-349.886523,-349.879963,-349.879019,-349.916953,28.84,-2047.1219831911,-2061.6707793561,-2073.525679384,-1903.847245784 +gdb_47513,C1CC12CCNC(=O)O2,2.78102,1.52711,1.1335,5.0452,72.67,-0.2497,0.0604,0.3102,1092.6062,0.149429,-439.124871,-439.116993,-439.116049,-439.157484,30.474,-1775.074241367,-1786.128439911,-1796.204351924,-1652.405644502 +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_16255,OC1COCC11CN1,3.09916,2.06711,1.56014,0.6157,63.48,-0.2406,0.0729,0.3134,853.2251,0.143487,-400.964417,-400.957077,-400.956133,-400.996387,27.905,-1578.2359632291,-1588.738581362,-1598.222124879,-1464.2909964821 +gdb_115129,CNC1COC(=N)C1=O,2.60013,1.42715,1.08861,4.9101,71.61,-0.2389,-0.068,0.1709,1139.8276,0.136338,-455.151411,-455.142774,-455.14183,-455.185203,31.199,-1643.124158883,-1652.812897843,-1662.2958138511,-1527.572769096 +gdb_94561,OC1CCC1C1(O)CC1,2.64314,1.37041,1.17296,2.6083,78.19,-0.2371,0.0542,0.2913,1157.8817,0.181852,-424.19507,-424.186003,-424.185059,-424.228608,35.505,-1967.3862970881,-1980.3606731721,-1992.2155732,-1825.5498103091 +gdb_90963,CC1OC2C3CC2(O)C13,2.75918,1.72862,1.43159,1.4172,74.75,-0.2273,0.0756,0.3029,986.0247,0.159794,-422.989031,-422.981366,-422.980422,-423.020665,31.001,-1838.4375901511,-1850.514628365,-1861.183536383,-1708.7772880081 +gdb_50134,O=CC1NC2(CC12)C=O,4.34859,0.97875,0.88006,2.5395,72.82,-0.2444,-0.0488,0.1956,1274.2669,0.122806,-437.851152,-437.84287,-437.841926,-437.88482,29.983,-1603.6557253101,-1612.6793047301,-1621.569224733,-1495.020112212 +gdb_29866,CN1C=NC(=N)C(N)=C1,3.1994,1.40948,0.98536,5.4131,84.67,-0.1823,-0.0001,0.1822,1169.0896,0.138768,-414.22729,-414.219033,-414.218089,-414.260005,31.514,-1666.539657218,-1676.466849598,-1685.949765606,-1550.208273744 +gdb_130131,NC1=NNC(=O)C(=N)N1,3.21582,1.46277,1.00731,4.7169,69.49,-0.2178,-0.0336,0.1842,1084.9728,0.104358,-466.226202,-466.218595,-466.217651,-466.258239,29.102,-1380.919523233,-1388.587683213,-1396.291611206,-1283.655000724 +gdb_37475,C1C2C3OCCCC3N12,2.90171,1.68765,1.38287,1.4649,77.04,-0.2245,0.079,0.3035,1000.9661,0.174224,-403.102151,-403.094968,-403.094024,-403.133622,29.3,-1897.1504697361,-1910.418520032,-1921.680424055,-1760.650319493 +gdb_115944,OCC1OCC2CC2O1,3.16675,1.31706,1.1301,3.2312,71.13,-0.2564,0.081,0.3374,1132.3832,0.16021,-460.140352,-460.132274,-460.13133,-460.173117,31.228,-1796.7170267771,-1808.534276265,-1819.203184283,-1667.510413641 +gdb_17927,CC12C3CN1CC2O3,2.99073,2.41445,2.38085,0.9827,67.17,-0.2104,0.0635,0.2739,736.8133,0.143259,-363.793966,-363.787517,-363.786573,-363.824098,25.938,-1607.952279433,-1619.014635594,-1628.498179111,-1493.109974816 +gdb_284,CC(C)C(=O)C,4.73706,2.78011,2.2501,2.5905,56.8,-0.2389,-0.0081,0.2308,650.5524,0.140412,-271.665153,-271.657306,-271.656362,-271.697004,27.077,-1483.421235856,-1492.717154182,-1501.608956712,-1381.534482053 +gdb_111190,OCC1C2CN1C2C#C,2.75932,1.24428,0.99673,2.4374,79.34,-0.2415,0.0171,0.2587,1215.8237,0.14753,-401.81756,-401.809269,-401.808325,-401.850661,32.024,-1718.9096758311,-1729.705340667,-1739.78125268,-1596.80332703 +gdb_133668,OC(C1CC1)C(F)(F)F,2.63509,1.21779,1.01719,2.0144,57.56,-0.2844,0.0709,0.3554,1168.5627,0.11955,-569.379145,-569.370214,-569.36927,-569.413648,32.309,-1520.2064409451,-1528.8221395151,-1537.7120595181,-1412.1525286901 +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_124147,CC#Cc1nc(no1)N,6.90352,0.76702,0.6937,2.4252,79.56,-0.234,-0.0432,0.1908,1569.7512,0.100866,-432.852562,-432.84394,-432.842995,-432.888092,29.994,-1444.008023075,-1451.040516438,-1458.743816922,-1349.551603341 +gdb_75878,OC1C(=O)CC=CC1=O,2.32083,1.63302,1.28002,3.072,69.17,-0.2482,-0.0744,0.1738,1009.9787,0.11218,-457.80036,-457.792347,-457.791402,-457.833278,29.574,-1584.0542266771,-1592.3580532741,-1600.654349763,-1481.685545962 +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_56399,CC(C#C)C#CC1CO1,3.43828,0.71058,0.63442,1.3702,84.66,-0.253,0.0158,0.2688,1756.5046,0.132764,-384.597311,-384.587491,-384.586547,-384.634126,34.481,-1729.6482373481,-1738.5965156881,-1748.079431696,-1616.8660447781 +gdb_85875,CC1(O)CC(O)C1C#C,2.0048,1.5996,1.17606,2.4324,77.82,-0.2472,0.0489,0.2961,1132.3211,0.155676,-422.978943,-422.969124,-422.968179,-423.012845,37.432,-1832.1072793591,-1842.8326631871,-1853.500943696,-1703.870167628 +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_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_128498,COc1c(cno1)C=O,2.83445,1.31999,0.90578,4.3818,68.74,-0.2524,-0.0415,0.2109,1200.8455,0.10007,-473.821572,-473.813412,-473.812468,-473.854989,28.26,-1448.7607762411,-1456.083178762,-1463.787106755,-1353.082596484 +gdb_53477,CC#CCC(=N)NC=O,6.06903,0.62083,0.56716,4.2901,80.38,-0.248,-0.0214,0.2266,1895.0593,0.134056,-418.01423,-418.003988,-418.003043,-418.051766,34.32,-1693.717699517,-1702.399914041,-1711.88220254,-1580.7717270981 +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_61539,CC(OC1(C)CC1)C=O,2.97797,1.00459,0.83218,2.839,79.72,-0.2454,-0.0278,0.2177,1436.6655,0.178172,-424.217476,-424.207123,-424.206179,-424.253654,37.49,-1981.446263742,-1993.6136632521,-2005.46856328,-1841.2664007231 +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_6524,CC1(C)OC1(C)C=O,2.79999,1.96427,1.37592,3.4841,69.38,-0.2512,-0.0365,0.2147,955.8103,0.149176,-384.942718,-384.933257,-384.932313,-384.976575,33.607,-1713.2238167821,-1723.284668579,-1733.361208101,-1594.085585551 +gdb_55417,CC(=O)N1CCNC1=O,2.69767,1.54812,1.00652,3.6807,70.57,-0.2556,-0.0013,0.2543,1138.2108,0.137343,-455.234963,-455.226373,-455.225429,-455.268642,30.864,-1695.553790851,-1705.2720227341,-1714.754938742,-1579.9314925471 +gdb_99897,CCC(N)(C#N)C1CN1,2.32001,1.28432,1.14202,3.5371,78.67,-0.2498,0.0209,0.2707,1212.6917,0.170531,-399.30836,-399.298344,-399.2974,-399.343119,36.625,-1865.673363278,-1877.163053068,-1888.424957091,-1730.876272461 +gdb_85002,CC1CC(=O)C(C)=C1N,2.18427,1.57557,0.98458,5.5939,85.36,-0.2104,-0.0068,0.2036,1234.2812,0.170463,-403.214053,-403.204276,-403.203332,-403.248832,36.121,-1967.369981854,-1979.010273804,-1990.272177827,-1832.945631383 +gdb_60936,CC(C=O)N1C2CC1C2,3.19715,1.12296,0.9906,2.9726,80.77,-0.2291,-0.0207,0.2084,1264.91,0.169601,-403.076226,-403.067492,-403.066548,-403.110563,32.681,-1880.882298911,-1893.177082748,-1904.438986771,-1746.1805894621 +gdb_7957,CC1NC(=O)CC1O,3.33701,1.76213,1.35256,2.9952,64.67,-0.2434,0.0259,0.2694,932.8377,0.142865,-401.049763,-401.041889,-401.040945,-401.081822,29.777,-1631.791346343,-1641.9588746701,-1651.442418187,-1517.902227897 +gdb_38580,C1C2CC11C3NC3CN21,3.48916,1.70817,1.52354,1.1794,79.25,-0.2076,0.0721,0.2797,929.573,0.162577,-381.950987,-381.944692,-381.943748,-381.98117,27.749,-1790.365380679,-1803.302106223,-1813.971014241,-1659.6903964831 +gdb_110373,CCC1C2C1C1OCC21,3.66571,1.08331,1.02607,1.7816,81.75,-0.2424,0.0675,0.3099,1282.6719,0.183127,-387.030405,-387.022244,-387.0213,-387.063232,32.037,-2000.733380366,-2014.2769071131,-2026.131807141,-1858.7067583601 +gdb_117359,CCCC(=O)CC1CO1,4.82108,0.62283,0.59903,3.0676,80.16,-0.246,-0.0124,0.2336,1941.4465,0.179567,-424.228779,-424.218421,-424.217477,-424.266143,36.118,-1988.538997969,-2000.703259934,-2012.558159962,-1849.103360624 +gdb_106711,CCC12OC1(C)C1CC21,2.4536,1.49656,1.16271,1.7441,82.17,-0.2362,0.0865,0.3227,1175.4115,0.181138,-387.051308,-387.042307,-387.041362,-387.084806,34.68,-2013.8502009931,-2026.86662018,-2038.720892699,-1872.244637526 +gdb_58158,CC(C#CC=O)N(C)C,3.23854,0.72955,0.66357,3.9434,88.04,-0.2192,-0.0587,0.1605,1747.8872,0.167275,-403.108642,-403.09766,-403.096716,-403.145862,37.74,-1901.223630655,-1912.1077742601,-1923.369678283,-1768.3310296531 +gdb_74850,CC1=CC2CC2C11CN1,2.42864,1.79326,1.22482,1.4986,85.73,-0.2168,0.016,0.2328,1077.7063,0.172223,-365.9905,-365.982498,-365.981553,-366.022663,32.12,-1963.7643151401,-1976.5190630741,-1987.780339588,-1827.9544247971 +gdb_44143,O=C1CC2C(C3CO3)N12,3.33095,1.20311,1.0655,2.1299,69.42,-0.2525,-0.0172,0.2353,1138.3383,0.123773,-437.832237,-437.824605,-437.82366,-437.865138,28.494,-1591.7863925751,-1601.2178528451,-1610.107145339,-1482.6694800741 +gdb_102795,[NH3+]CC(OC=N)C([O-])=O,2.03571,1.80296,1.26465,2.8487,64.28,-0.257,0.0116,0.2686,1041.6503,0.137537,-492.315854,-492.307298,-492.306354,-492.349284,31.586,-1609.6377686071,-1619.376708287,-1628.859624295,-1493.6031968901 +gdb_61255,OC(CC#N)C1CC1O,4.15457,0.85143,0.7716,4.1752,72.75,-0.245,0.0188,0.2638,1448.1701,0.146539,-439.073889,-439.064629,-439.063685,-439.108464,34.225,-1743.0825775291,-1753.2695586351,-1763.345470648,-1621.6451533221 +gdb_88759,CC1OC1C1CC2CN12,3.85811,1.05653,0.92827,3.215,79.18,-0.2326,0.0744,0.307,1311.7344,0.170802,-403.076573,-403.068086,-403.067142,-403.1103,32.202,-1881.1000445341,-1893.549823094,-1904.811727117,-1746.015554595 +gdb_79769,CC1C2C3CC4C1C2C34,2.82922,1.91352,1.70421,0.1102,83.93,-0.2467,0.0767,0.3234,928.8759,0.185321,-349.884946,-349.877976,-349.877032,-349.916688,29.218,-2046.1324014981,-2060.4239189731,-2072.278819001,-1903.6809558991 +gdb_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_46694,O=C1CNC2C3NC1C23,2.84317,1.82677,1.42454,3.0597,70.54,-0.2016,-0.0161,0.1855,929.4417,0.139293,-417.957088,-417.9502,-417.949256,-417.988413,27.719,-1657.860580239,-1668.647459949,-1678.130375957,-1541.017149421 +gdb_90992,OC1CC2C3OC2C13O,2.74021,1.87771,1.35764,4.192,67.02,-0.225,0.0565,0.2814,941.8225,0.136022,-458.893723,-458.886359,-458.885415,-458.925188,29.823,-1642.2977295301,-1652.7859149561,-1662.2688309641,-1525.646316466 +gdb_99988,CCC(C)(O)C(C)C#N,2.65093,1.10355,0.95701,4.7905,82.3,-0.2807,0.032,0.3127,1350.4784,0.191118,-404.375116,-404.364071,-404.363127,-404.410752,40.572,-2068.0958440071,-2080.7175600331,-2093.165456066,-1920.838306977 +gdb_121670,OCCOC(=O)C1CO1,2.68031,1.06759,0.86545,2.1191,65.84,-0.2698,-0.016,0.2537,1346.8454,0.134189,-496.09491,-496.085606,-496.084662,-496.131106,32.136,-1631.8685299501,-1641.138720407,-1650.621636415,-1517.929838293 +gdb_63431,CC1(O)CC(CC#N)C1,3.93719,0.79877,0.78103,5.2213,79.9,-0.2682,0.0357,0.3039,1524.7428,0.169407,-403.161288,-403.151713,-403.150769,-403.196006,35.795,-1934.2594694691,-1946.026518237,-1957.28842226,-1799.796840949 +gdb_76455,CC1N(C)C1(C=O)C#C,2.23401,1.35429,1.21422,1.26,81.83,-0.2362,-0.0415,0.1947,1154.3004,0.143348,-401.890809,-401.880884,-401.87994,-401.925007,36.203,-1764.874082572,-1774.644397702,-1784.720309715,-1643.456111144 +gdb_70231,CC12CC1OC(=N2)C#N,4.20071,1.17664,1.02476,5.021,73.12,-0.2691,-0.0596,0.2094,1144.0874,0.11265,-416.814728,-416.807059,-416.806115,-416.846849,28.893,-1568.8710189131,-1577.390708606,-1585.687632604,-1465.8980470311 +gdb_13611,COC(=O)C1OC1C,4.52286,1.26436,1.17043,2.7463,62.72,-0.2716,-0.0062,0.2654,1072.7771,0.128309,-420.888176,-420.879542,-420.878598,-420.921907,29.72,-1542.6649880551,-1551.467056798,-1560.3576043101,-1436.56262879 +gdb_53838,NC(=O)C(=N)OC1CC1,3.94158,0.95815,0.81282,3.1241,70.78,-0.247,-0.0286,0.2184,1393.6743,0.135088,-455.161482,-455.152319,-455.151375,-455.196507,33.147,-1649.443802022,-1658.802471248,-1668.285387256,-1534.666130832 +gdb_46396,O=C1OCC1CC1CC1,3.60008,0.92936,0.81362,3.8283,75.47,-0.2703,0.0103,0.2806,1432.7935,0.159636,-423.039723,-423.031164,-423.03022,-423.073993,31.368,-1870.247276379,-1881.763321547,-1892.432229565,-1742.24108796 +gdb_121310,CCCC1COCC1=O,3.32579,0.93518,0.7685,1.6706,78.95,-0.2402,-0.0251,0.2151,1524.225,0.181921,-424.254496,-424.245046,-424.244102,-424.289478,34.349,-2004.6766469221,-2017.4106870591,-2029.265587087,-1863.746283139 +gdb_95238,CC1CCC2CC2CO1,2.6912,1.40729,1.08394,1.1329,85.58,-0.2452,0.0796,0.3248,1218.1422,0.207836,-388.291294,-388.282784,-388.28184,-388.324023,34.247,-2164.1009559531,-2179.2025875471,-2192.243479585,-2008.6418762931 +gdb_12546,OC1CCCC=CC1,3.15585,1.75522,1.21504,1.1329,76.05,-0.2375,0.0188,0.2563,1019.8127,0.178942,-349.017545,-349.00966,-349.008716,-349.049531,30.805,-1896.511665574,-1909.3392045521,-1920.601736084,-1763.0844269041 +gdb_109179,COC1=NCC(O)CN1,4.32765,0.99848,0.83799,0.6107,73.65,-0.2171,0.0608,0.2779,1363.4774,0.160217,-456.357468,-456.348205,-456.347261,-456.391531,33.759,-1772.084160982,-1783.1571847961,-1793.826092814,-1643.331864362 +gdb_72653,CC12CCC1(O)CCC2,1.95425,1.79966,1.53062,1.2594,84.13,-0.2485,0.0778,0.3263,1071.2269,0.206349,-388.306499,-388.29759,-388.296645,-388.339316,35.969,-2173.642230298,-2188.4934858011,-2201.53375033,-2018.2383714301 +gdb_5598,[NH3+]CC1=C([O-])OC=C1,3.78279,1.87935,1.29366,3.6986,63.4,-0.184,0.042,0.226,902.0948,0.120982,-399.822662,-399.815644,-399.8147,-399.85384,26.812,-1489.626044848,-1498.5536153911,-1506.8511668981,-1388.5550527451 +gdb_18534,OCCC1CC2OC12,5.45728,1.05201,0.99374,2.9501,67.57,-0.2519,0.079,0.3309,1191.4672,0.153169,-384.890547,-384.882504,-384.88156,-384.923497,29.49,-1680.4860447431,-1691.4367043021,-1701.513243824,-1560.7786628491 +gdb_70549,CC12CC1COC(=O)O2,2.73165,1.63861,1.22059,5.27,68.15,-0.2702,0.0368,0.307,1034.102,0.136201,-458.996979,-458.989196,-458.988252,-459.0293,29.826,-1707.0917988341,-1717.317057989,-1726.7999739971,-1590.977533474 +gdb_76350,CC1C(O)C(O)C1C=O,2.60416,1.34991,1.12218,4.4758,71.33,-0.241,-0.0143,0.2267,1137.9742,0.157037,-460.152774,-460.143266,-460.142322,-460.187169,34.939,-1804.5119435751,-1815.431855193,-1826.100763211,-1676.328170109 +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_68472,CC12CC(C1)OCC=C2,2.78062,1.65551,1.27071,1.2303,83.4,-0.2339,0.0149,0.2489,1068.1508,0.183782,-387.07747,-387.069522,-387.068577,-387.109252,32.576,-2030.2670914511,-2043.9442776151,-2055.798550134,-1887.5847225401 +gdb_12858,CC12COC1COC2,2.84457,2.3635,1.71816,1.6785,66.47,-0.2508,0.0699,0.3207,829.8085,0.154994,-384.924085,-384.916888,-384.915944,-384.955451,27.48,-1701.531441585,-1713.012973758,-1723.0895132801,-1580.830085435 +gdb_10132,CCOC(=NC)C#C,3.30004,1.28598,0.9416,0.4647,75.88,-0.249,-0.0217,0.2273,1240.9585,0.138957,-363.832996,-363.823502,-363.822557,-363.867496,32.954,-1632.443955703,-1641.595546959,-1651.078462967,-1520.342610398 +gdb_805,C#CC(=NO)C#C,3.81358,2.32951,1.44614,0.468,62.61,-0.2418,-0.0602,0.1816,762.5217,0.063418,-322.057728,-322.05057,-322.049625,-322.088638,25.689,-1050.832218981,-1055.229174544,-1060.561746026,-985.718120087 +gdb_44504,O=C1CC2C3CN2C3C1,4.08873,1.39906,1.21878,2.5473,75.61,-0.2379,-0.0177,0.2202,1029.8116,0.150043,-401.905743,-401.898972,-401.898027,-401.9371,27.554,-1774.245301978,-1785.9947804941,-1796.070064998,-1651.0445774811 +gdb_14893,C#CC1CCC=CC1,3.0152,1.82709,1.62795,0.5947,77.53,-0.2382,0.0288,0.267,900.7371,0.154902,-310.654717,-310.647198,-310.646254,-310.686262,29.399,-1805.852302799,-1817.1330320921,-1827.209571614,-1685.775318104 +gdb_59126,CC(O)C1C2C3OC1C23,3.34977,1.39216,1.3294,2.9007,73.3,-0.2429,0.0639,0.3068,1044.3672,0.159375,-422.95439,-422.946658,-422.945714,-422.986592,30.956,-1816.7000508821,-1828.7350459931,-1839.403954011,-1687.3961738511 +gdb_113574,OCC1NC11CCC=C1,4.32467,0.94242,0.86339,2.3818,82.6,-0.2266,0.0112,0.2378,1380.9432,0.172222,-403.132192,-403.123535,-403.122591,-403.166129,32.837,-1916.001467605,-1928.3445696351,-1939.606473658,-1781.048754556 +gdb_84602,CC1C=CC2OC12C#C,2.62173,1.5908,1.22141,1.8108,79.62,-0.2462,-0.0079,0.2384,1057.984,0.134565,-384.645037,-384.636876,-384.635931,-384.677426,31.781,-1759.5967318821,-1769.586047653,-1779.068336152,-1644.0371844781 +gdb_4249,N=C1NC=NC(=O)N1,4.04296,2.04281,1.3571,5.8264,59.61,-0.2587,-0.0464,0.2123,816.994,0.087354,-410.91001,-410.903731,-410.902787,-410.940656,23.443,-1235.301039711,-1242.025426155,-1248.543989647,-1153.284358393 +gdb_40353,C1OC1C12CC(O1)C=C2,4.02566,1.33529,1.25948,2.226,71.7,-0.2399,-0.0046,0.2354,1029.3356,0.136087,-421.746996,-421.739889,-421.738945,-421.778801,28.25,-1686.9010692501,-1697.551151998,-1707.034068006,-1570.719032918 +gdb_86130,CC1OC(C)C(=O)C1=O,2.32928,1.59908,1.01481,3.0809,69.75,-0.2317,-0.0992,0.1325,1162.4689,0.133236,-458.995015,-458.985927,-458.984983,-459.029182,32.568,-1705.8593711581,-1715.2657310681,-1724.7486470761,-1590.9034874121 +gdb_16939,O=C1OC2CCC1C2,3.62512,2.17157,1.9851,4.4111,62.95,-0.2586,0.0172,0.2758,748.6959,0.13427,-383.798556,-383.79268,-383.791736,-383.828413,23.805,-1623.1034842381,-1633.636850312,-1642.527397824,-1514.826178779 +gdb_45754,O=C1NC=CC1C1CC1,3.03717,1.34322,0.98293,3.0151,77.58,-0.215,-0.002,0.213,1190.0343,0.148655,-401.978221,-401.970074,-401.969129,-402.011547,30.944,-1819.72589928,-1830.6119254121,-1840.687209916,-1697.760740004 +gdb_97967,CC(C)OCC#CCO,2.82348,0.63407,0.60349,1.217,84.3,-0.2579,0.0297,0.2876,1970.965,0.178931,-424.184953,-424.17361,-424.172666,-424.223768,39.113,-1961.0377885351,-1972.583954135,-1984.438854163,-1822.512666749 +gdb_125880,CC1CC1C1=NOC=C1,3.68686,1.08311,1.01395,2.9629,78.26,-0.2531,-0.0067,0.2464,1233.7,0.14846,-401.93515,-401.927132,-401.926188,-401.96825,30.314,-1792.6984591411,-1803.665433934,-1813.741345947,-1670.5914828311 +gdb_125132,Cc1c(cn[nH]1)OC=O,3.2211,1.13262,0.86798,4.0702,69.56,-0.2437,-0.007,0.2367,1261.3891,0.112721,-453.984712,-453.976215,-453.975271,-454.019144,29.379,-1538.8616560061,-1546.8611407381,-1555.1580647361,-1437.0828337511 +gdb_18727,CN1CCOC2CC12,3.17403,2.15518,1.4549,1.4274,72.06,-0.2035,0.0848,0.2883,902.6499,0.166753,-365.027186,-365.01974,-365.018796,-365.058699,28.943,-1753.957308499,-1766.171143675,-1776.840679202,-1626.610632039 +gdb_41335,C1CC23CCC(C2)OC13,2.92983,1.82075,1.50536,1.5043,80.6,-0.2354,0.0839,0.3193,966.9491,0.186646,-387.085479,-387.078751,-387.077807,-387.116071,29.29,-2035.2928110321,-2049.7355581761,-2061.590458204,-1891.8637064111 +gdb_26996,Cc1c(ocn1)CC#N,2.92289,1.20993,0.95107,3.3615,71.75,-0.2521,-0.0128,0.2393,1208.9505,0.113098,-416.86046,-416.852175,-416.851231,-416.894479,29.064,-1597.568260501,-1605.70140465,-1613.998328648,-1495.7863007011 +gdb_11706,CC1CC2(NC12)C#N,5.88461,1.35106,1.23682,3.5878,71.21,-0.252,0.0105,0.2625,986.2946,0.131365,-342.759158,-342.751769,-342.750825,-342.790641,27.85,-1574.18162758,-1583.7655725371,-1592.656120049,-1466.820485261 +gdb_84214,OC1C=C2C3C4C3C2C14,3.80947,1.65614,1.53853,2.1069,77.74,-0.2014,-0.0382,0.1631,891.9711,0.136777,-384.556986,-384.550511,-384.549566,-384.587487,27.627,-1704.343936923,-1715.3912328681,-1724.873521367,-1587.5996525271 +gdb_69410,CC12OC1C(C=C2)C#C,3.33061,1.19579,1.12928,1.4789,78.96,-0.2473,-0.005,0.2423,1151.8337,0.134275,-384.646987,-384.638736,-384.637792,-384.679629,31.941,-1760.8203744321,-1770.753214393,-1780.236130401,-1645.419586805 +gdb_100115,CCC(C)(C)CC1CC1,3.32489,0.80757,0.79806,0.0826,96.1,-0.2672,0.0769,0.3441,1667.0003,0.250406,-353.555348,-353.544188,-353.543244,-353.591535,42.443,-2465.787830374,-2482.7814016031,-2498.194277661,-2286.0127769641 +gdb_46490,C1CC12C=CC(=O)CN2,4.03283,1.19159,1.02013,3.6123,81.75,-0.2159,-0.0494,0.1664,1171.6414,0.149361,-401.958967,-401.951273,-401.950329,-401.991185,30.441,-1807.643840994,-1818.814128703,-1828.890040716,-1684.983401746 +gdb_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_42237,O=C(C#C)C1CC(=O)N1,4.10168,0.99401,0.87755,4.6291,70.25,-0.2591,-0.0755,0.1836,1259.1863,0.098868,-436.679192,-436.670644,-436.6697,-436.713452,30.363,-1496.0918975841,-1503.1714541221,-1510.875382115,-1401.1987315861 +gdb_120410,COCC1NC(=N)C1O,3.0474,0.96971,0.85399,2.5354,74.54,-0.2395,0.0251,0.2646,1413.9834,0.1583,-456.31674,-456.307006,-456.306062,-456.352051,34.678,-1746.52697443,-1757.3044415051,-1767.973349523,-1618.557809042 +gdb_89837,OC1CC2(CC2)OC1=N,3.25332,1.2984,1.03256,2.725,73.82,-0.2567,0.0187,0.2754,1165.316,0.148006,-439.090634,-439.082565,-439.081621,-439.123245,31.587,-1753.5902157341,-1764.5245600591,-1774.600472072,-1630.9203638511 +gdb_6656,C#CCCCC(=O)N,6.94266,0.75225,0.69621,3.8804,71.14,-0.2481,0.0295,0.2777,1548.9588,0.13971,-363.869829,-363.860112,-363.859168,-363.905876,33.406,-1655.5569947,-1664.568651449,-1674.052194966,-1544.426405818 +gdb_61658,CC(NC1CCC1)C#N,4.00501,0.80672,0.70304,4.4302,84.39,-0.2347,0.0301,0.2648,1613.9479,0.182631,-383.264945,-383.255324,-383.25438,-383.300204,35.391,-1987.034231387,-1999.660967485,-2011.515867513,-1846.173521103 +gdb_5728,c1c2n(cn1)CCC2,4.79124,2.05247,1.48985,4.2875,69.94,-0.211,0.039,0.25,823.7298,0.135528,-342.834686,-342.828633,-342.827689,-342.864828,23.611,-1621.576127332,-1631.9984243131,-1640.888971825,-1513.373495444 +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_113544,CCC1CC11COC1C,3.00384,0.96735,0.90239,1.8109,86.37,-0.2377,0.0797,0.3173,1459.7085,0.204383,-388.266946,-388.257047,-388.256103,-388.302011,36.799,-2148.8223668211,-2163.0523884141,-2176.093280452,-1994.8291481851 +gdb_118502,COC(CCO)C1CC1,2.52846,0.91994,0.73695,1.3529,82.22,-0.2463,0.0786,0.3249,1607.8388,0.20386,-425.394275,-425.383457,-425.382512,-425.430991,38.591,-2092.0466075191,-2105.6993208321,-2118.739585361,-1938.83338257 +gdb_62483,CC1(C)C(=N)OCC1=O,2.21724,1.75244,1.25183,1.0352,72.9,-0.2573,-0.0392,0.2181,1054.1186,0.146223,-439.129904,-439.12078,-439.119836,-439.164644,33.248,-1778.2324941641,-1788.5048164941,-1798.5807285071,-1656.8986089421 +gdb_82834,CC1C2CC3CC1C23C,2.53632,1.54729,1.49158,0.3039,88.8,-0.247,0.0835,0.3306,1084.0807,0.207158,-351.129276,-351.120986,-351.120041,-351.161364,33.893,-2199.109055554,-2214.3493666371,-2227.389631166,-2043.5037662971 +gdb_131020,c1c(nn(n1)C=O)C#N,6.84989,0.94274,0.82869,0.9738,68.7,-0.3095,-0.1011,0.2084,1235.3266,0.06717,-447.749157,-447.742135,-447.741191,-447.781189,24.428,-1230.8589035,-1236.2291255221,-1242.1540655,-1153.955793023 +gdb_131978,c1c([nH]nc1N(=O)=O)N,4.72916,1.08754,0.88551,7.4915,65.63,-0.2386,-0.0699,0.1686,1196.3891,0.09063,-485.995567,-485.987912,-485.986968,-486.028238,27.715,-1248.464923513,-1255.214410317,-1262.325342305,-1158.335805843 +gdb_17429,CC12CN3C(C13)C2O,2.69014,2.64871,1.86283,1.132,66.67,-0.2385,0.068,0.3064,786.2196,0.142359,-363.796259,-363.789159,-363.788215,-363.827046,28.016,-1609.39115757,-1620.045005372,-1629.528548889,-1494.959871348 +gdb_122621,OCCOC1COC1=N,3.66219,0.85902,0.73025,1.7039,70.28,-0.2635,0.0083,0.2717,1513.6924,0.146854,-476.196515,-476.187345,-476.186401,-476.231837,32.457,-1683.3556434001,-1693.598472807,-1703.67438482,-1562.130944744 +gdb_22208,CC#CC(C)C(C)=NO,2.61492,0.85503,0.72464,0.7388,87.67,-0.2401,0.0143,0.2544,1644.7726,0.166568,-403.094393,-403.082905,-403.08196,-403.133165,39.316,-1892.2822549141,-1902.8488789651,-1914.110155479,-1760.3635478801 +gdb_31700,CCc1cc(co1)OC,5.46763,0.83316,0.7663,0.5351,80.17,-0.2004,0.0279,0.2283,1539.0405,0.158642,-423.050216,-423.041013,-423.040069,-423.084758,33.417,-1876.831728316,-1887.9436576881,-1898.6125657061,-1748.9962223451 +gdb_86083,CC1=CC2(CC2)C(O)C1,2.57269,1.35359,1.04237,1.5487,86.89,-0.2189,0.026,0.245,1240.6724,0.182158,-387.097001,-387.087957,-387.087012,-387.130613,35.115,-2042.52296973,-2055.5124060301,-2067.366678549,-1900.9889422891 +gdb_9356,CCOCC(=O)NC,3.09128,1.26674,1.09309,3.2399,69.0,-0.2327,0.0382,0.2709,1179.9166,0.16395,-402.225037,-402.215242,-402.214297,-402.26074,33.461,-1741.434738895,-1752.173927921,-1762.842835939,-1616.461301473 +gdb_82640,CC1C2CC3C1(O)C23O,2.34507,1.70552,1.33321,2.127,75.03,-0.2245,0.0669,0.2915,1042.3671,0.158183,-422.963036,-422.954496,-422.953552,-422.995448,33.731,-1822.1254936961,-1833.6534615351,-1844.322369553,-1692.9533935551 +gdb_18310,O=C1CC=C2CCC12,3.68729,2.07985,1.43648,2.5131,71.68,-0.2365,-0.016,0.2205,857.2162,0.131418,-346.605054,-346.598411,-346.597467,-346.635969,25.797,-1638.355090483,-1648.4077846631,-1657.298332175,-1530.997713218 +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_106856,COC12CC1(CC2)C#N,2.0627,1.69218,1.12548,3.9149,78.73,-0.2385,0.0201,0.2586,1126.4998,0.147326,-401.926433,-401.917788,-401.916844,-401.959869,32.173,-1787.228463188,-1797.8019898381,-1807.877901851,-1665.3323299021 +gdb_112311,COC1OC(=N)C2OC12,3.03355,1.41846,1.06756,3.488,67.15,-0.2721,0.0003,0.2724,1113.11,0.124008,-475.002685,-474.994722,-474.993778,-475.035661,29.076,-1562.068193844,-1571.291321126,-1580.1812411291,-1452.742320846 +gdb_31085,Cc1cc(c(o1)N)OC,2.6664,1.27175,0.8991,0.5583,78.11,-0.1739,0.0371,0.211,1308.3368,0.146432,-439.101933,-439.092293,-439.091348,-439.13681,34.326,-1760.680439925,-1770.628967611,-1780.704252115,-1639.432523436 +gdb_7797,CC1CNCC(=O)O1,3.10834,1.92869,1.26682,3.9519,64.75,-0.2273,0.0134,0.2407,953.9498,0.143464,-401.033716,-401.026082,-401.025138,-401.06585,28.392,-1621.7217094201,-1632.039839907,-1641.5233834241,-1507.879654149 +gdb_55728,CC(=O)CC1(CN1)C=O,2.21715,1.44763,1.01555,2.5199,73.13,-0.2514,-0.0345,0.2169,1198.5636,0.144996,-439.09064,-439.081174,-439.08023,-439.12568,33.786,-1753.5939807881,-1763.6516950401,-1773.727607053,-1632.4483482661 +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_25341,N=C1OC=CC(C=O)=N1,3.20515,1.34248,0.94618,6.2635,72.08,-0.2482,-0.1116,0.1365,1132.034,0.088919,-452.765966,-452.758462,-452.757518,-452.79896,26.811,-1401.9391922061,-1408.7846878871,-1415.895619875,-1312.6289737811 +gdb_52317,N=COCC1OCCO1,2.61381,1.37023,1.16785,2.4358,69.12,-0.249,0.0253,0.2743,1116.906,0.148035,-476.212366,-476.203737,-476.202793,-476.246908,30.522,-1693.302288559,-1703.884600335,-1713.960512348,-1571.5881328831 +gdb_103146,CCC1(C)C(C)NC1=O,1.93184,1.49691,1.17564,3.5723,82.71,-0.2375,0.0404,0.2779,1221.4903,0.192709,-404.388117,-404.377829,-404.376885,-404.422942,38.121,-2076.2540885161,-2089.3508288551,-2101.798724888,-1928.4876416871 +gdb_46648,O=C1CCN2C(C#N)C12,2.45872,1.5749,1.43521,2.9361,69.19,-0.2616,-0.0474,0.2141,966.965,0.113611,-416.814787,-416.807374,-416.80643,-416.846953,27.827,-1568.9080419441,-1577.588373941,-1585.885297939,-1465.963307967 +gdb_49369,N=C1CC(C#N)N1C=O,2.53456,1.36936,0.96794,3.2969,70.25,-0.2767,-0.0463,0.2304,1153.6042,0.100925,-432.891836,-432.883633,-432.882688,-432.925425,28.73,-1468.652811541,-1475.948231175,-1483.651531659,-1372.9783968381 +gdb_82618,CC12C3CC(OC13)C2O,2.37002,2.04671,1.5311,1.7009,72.93,-0.2319,0.0931,0.325,944.7694,0.161246,-423.028598,-423.021234,-423.02029,-423.059884,30.278,-1863.2662387541,-1875.5321571771,-1886.201065195,-1733.3875634791 +gdb_91288,OC1CC2NC(=O)OC12,3.01164,1.55443,1.33464,6.0277,64.35,-0.2507,0.0515,0.3022,975.9208,0.125476,-475.052965,-475.045303,-475.044359,-475.085435,28.956,-1593.619346364,-1603.031353855,-1611.921273858,-1483.975953812 +gdb_74376,CC1=CC(COC1)C=O,2.66928,1.21409,0.9415,3.295,80.08,-0.2342,-0.0272,0.2071,1280.4371,0.158586,-423.04466,-423.035779,-423.034834,-423.078653,32.534,-1873.3452883121,-1884.6592755821,-1895.327556091,-1745.1652799 +gdb_96473,OC1COCOC2CC12,2.29922,1.91596,1.3506,2.5617,70.57,-0.2498,0.0791,0.3289,996.714,0.161175,-460.140737,-460.133118,-460.132174,-460.172441,30.758,-1796.9586177421,-1809.0638938611,-1819.7328018791,-1667.086217557 +gdb_78952,CC12C3C4C3N1C4C2O,2.47842,2.15549,1.57726,2.1956,73.26,-0.2277,0.0639,0.2916,904.4885,0.148303,-401.859724,-401.852521,-401.851576,-401.890857,29.518,-1745.3679653071,-1756.8463599351,-1766.921644439,-1622.026678794 +gdb_103982,CC12CC1CC2(O)CO,2.62643,1.33645,1.19868,2.4077,78.46,-0.2431,0.0624,0.3055,1157.9362,0.181331,-424.197516,-424.188156,-424.187212,-424.23093,36.435,-1968.9211841021,-1981.7117000491,-1993.566600077,-1827.0068862071 +gdb_18423,O=C1OC2C(C#C)C12,3.65293,1.9123,1.58018,3.9197,60.28,-0.2674,-0.0147,0.2527,797.169,0.082591,-381.292742,-381.286138,-381.285194,-381.323662,24.706,-1306.38588674,-1312.908215286,-1319.426778778,-1225.517546892 +gdb_52907,CC#CC1(CCC1)C#C,2.45922,1.06266,0.84518,0.8059,91.37,-0.2408,0.0384,0.2792,1453.6098,0.156654,-348.685422,-348.675365,-348.674421,-348.722561,36.035,-1921.2719156961,-1931.8492074001,-1942.518115418,-1795.578097942 +gdb_84826,OC1C=CCC1NC=O,3.06174,1.17636,0.92624,3.6126,74.34,-0.2457,-0.0047,0.241,1245.6562,0.148585,-439.119415,-439.110835,-439.109891,-439.153644,31.749,-1771.6505522631,-1782.2642394891,-1792.340151502,-1649.9960099421 +gdb_110473,CCC1C2C3C4C3N1C24,4.02479,1.33838,1.31601,1.5068,80.7,-0.2155,0.0814,0.2969,1067.0176,0.172476,-365.920194,-365.91292,-365.911976,-365.951988,29.548,-1919.646667386,-1932.8582418721,-1944.120145895,-1783.605226222 +gdb_114621,CCC1CC2CC12CO,2.11732,1.30451,0.94692,1.5285,86.15,-0.2482,0.0692,0.3175,1360.3081,0.205148,-388.26218,-388.252342,-388.251398,-388.297042,36.955,-2145.8316589271,-2160.0999585691,-2173.140850607,-1991.711055964 +gdb_132287,Cc1nc(cc(=O)o1)F,2.03377,1.83408,0.97017,2.451,64.48,-0.2632,-0.0654,0.1978,1102.134,0.088048,-497.925883,-497.918321,-497.917377,-497.958408,27.374,-1417.6570376381,-1424.4661377971,-1431.577069785,-1328.1918244901 +gdb_80839,CC1N2CC1(O)C(=O)C2,2.54916,1.72449,1.31996,1.1478,71.98,-0.2281,-0.023,0.2051,1009.9911,0.148097,-439.069556,-439.061655,-439.060711,-439.101551,31.257,-1740.363581032,-1751.403346869,-1761.4792588821,-1617.307183605 +gdb_37935,C1CC2C3OC4C1C4C23,2.4804,2.32559,1.76229,1.3169,75.96,-0.2257,0.079,0.3046,868.1934,0.16383,-385.873274,-385.867045,-385.866101,-385.903591,26.815,-1902.474883601,-1915.4536522481,-1926.122560266,-1772.2441757771 +gdb_52173,N=COCC1CC(=O)C1,6.19888,0.64309,0.60505,3.7388,76.19,-0.2488,-0.0261,0.2227,1768.6111,0.145471,-439.086441,-439.077023,-439.076079,-439.123308,32.544,-1750.959070497,-1761.046905181,-1771.122817194,-1630.9598969181 +gdb_112758,OCC1CC(O)C11CO1,2.52515,1.20571,0.92836,1.7864,71.92,-0.2559,0.0596,0.3155,1279.4296,0.157373,-460.115077,-460.105698,-460.104754,-460.149459,34.477,-1780.8567368021,-1791.8575970811,-1802.5265050991,-1652.6648057191 +gdb_129436,c1c(nncn1)C(=O)N,4.01413,1.31346,0.98964,1.3783,66.81,-0.253,-0.0881,0.1649,1087.1557,0.091264,-448.969199,-448.96191,-448.960966,-449.001322,26.64,-1368.594618964,-1375.574401571,-1382.685333559,-1278.3776500341 +gdb_53100,CC#CC1C(C)C1C#C,2.13156,1.11815,0.92553,0.6508,91.3,-0.227,0.036,0.2629,1399.7373,0.15594,-348.691605,-348.681122,-348.680178,-348.728324,37.076,-1925.151803843,-1935.4617767131,-1946.130684731,-1799.194432309 +gdb_44299,O=C1NC2C3C4C2C1N34,3.89519,1.78441,1.56825,4.5978,66.94,-0.239,0.0068,0.2458,838.2793,0.116113,-416.7737,-416.767918,-416.766973,-416.803676,24.318,-1543.1255796611,-1552.829378837,-1561.125675326,-1438.806600974 +gdb_1629,CC(O)C(O)C=O,4.36243,1.90799,1.41825,2.3282,54.12,-0.2626,-0.0368,0.2258,832.8745,0.122273,-382.796989,-382.788932,-382.787988,-382.82913,28.668,-1389.29237582,-1397.567337003,-1405.865516019,-1291.31939565 +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_18108,C1CC2CC=CC2O1,3.53465,2.24321,1.70393,1.6299,71.14,-0.2427,0.0198,0.2625,812.443,0.157324,-347.824893,-347.818446,-347.817502,-347.855701,25.57,-1775.96342162,-1787.9162130521,-1797.992752574,-1655.1679391201 +gdb_114647,COC1CC2CC1C2=O,2.88316,1.3491,1.17187,3.8062,75.84,-0.2329,-0.001,0.2319,1132.4595,0.159925,-423.019012,-423.010953,-423.010008,-423.0518,30.837,-1857.25093748,-1869.0807371481,-1879.749017657,-1728.314780723 +gdb_92599,CC1OC2CCCC12C,2.03294,1.66763,1.46512,1.6147,84.46,-0.2389,0.0826,0.3215,1105.7539,0.206612,-388.306614,-388.297825,-388.296881,-388.339371,34.985,-2173.7143938331,-2188.640950416,-2201.681842454,-2018.272884425 +gdb_38456,C1C2OC2C11CCCO1,3.68031,1.33415,1.20768,1.2635,74.44,-0.2354,0.0786,0.314,1081.7148,0.160043,-422.99265,-422.98507,-422.984126,-423.025058,29.697,-1840.7085452221,-1852.8389217011,-1863.507829719,-1711.533935045 +gdb_70953,CC12CC3(CC(=O)C13)C2,3.12616,1.42418,1.17976,2.7758,82.0,-0.2395,-0.0217,0.2177,1098.1328,0.158385,-385.800441,-385.792637,-385.791692,-385.832386,31.429,-1856.771520604,-1868.7619625761,-1879.430243085,-1727.5623974321 +gdb_130474,c1c2conc2cnn1,4.23623,1.64931,1.18712,3.5566,68.36,-0.2519,-0.0945,0.1573,915.2286,0.080567,-431.644971,-431.639235,-431.638291,-431.675128,22.355,-1314.08542217,-1321.151801019,-1327.669737002,-1229.628358351 +gdb_110571,COC1C2N3CC2(O)C13,3.71682,1.19836,1.05698,2.6975,73.22,-0.2397,0.0683,0.308,1177.0908,0.146398,-438.96746,-438.959252,-438.958308,-439.000374,31.12,-1676.2974221681,-1687.1445427421,-1697.220454755,-1553.817705512 +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_83999,CC12COCCC1C2O,2.18548,1.62769,1.4416,2.4026,77.68,-0.2265,0.078,0.3045,1065.7631,0.184183,-424.218866,-424.210523,-424.209578,-424.251156,33.41,-1982.3185012521,-1995.7471938521,-2007.601466371,-1839.698883241 +gdb_68918,OC12CC1(O)CC=CC2,2.44625,1.77238,1.24726,2.2507,75.92,-0.2298,0.0243,0.2541,1040.0895,0.15926,-423.024267,-423.016055,-423.015111,-423.056303,33.327,-1860.5484972751,-1872.2822880661,-1882.951196084,-1731.14045375 +gdb_13515,CC1C[NH2+]C1C([O-])=O,3.15856,1.77193,1.44993,5.0543,63.63,-0.2465,0.0156,0.2621,914.1425,0.143321,-401.01931,-401.011556,-401.010612,-401.051735,28.513,-1612.6818147661,-1622.9246441731,-1632.40818769,-1499.022364614 +gdb_116332,COC1COCC2OC12,3.09323,1.30656,1.01677,1.6767,71.61,-0.2447,0.075,0.3197,1194.4329,0.159493,-460.127328,-460.118922,-460.117978,-460.16074,31.184,-1788.5443495611,-1800.155776097,-1810.8246841151,-1659.743734748 +gdb_48073,O=CC(=O)C12CC1CC2,2.71595,1.43681,1.04949,1.9669,75.41,-0.2439,-0.0896,0.1543,1134.3736,0.134826,-421.818339,-421.81002,-421.809076,-421.852014,30.488,-1731.669443837,-1741.558985677,-1751.041901685,-1616.660849335 +gdb_90575,OC1CN2C(CC=O)C12,2.77292,1.18938,1.09689,2.6408,71.88,-0.238,-0.0217,0.2163,1173.825,0.146735,-439.03315,-439.024507,-439.023563,-439.067306,31.765,-1717.518488378,-1728.0926425371,-1738.1685545501,-1595.8181379 +gdb_43975,N=C1NC23CC12OCC3,2.91182,1.68757,1.51623,3.8573,73.52,-0.2372,0.0156,0.2528,938.7936,0.137973,-417.953374,-417.946325,-417.945381,-417.984659,28.497,-1655.530011813,-1666.215862574,-1675.698778582,-1538.661480635 +gdb_59362,CC(O)C1CC(O)C1O,2.94072,1.04545,0.93584,0.9971,74.23,-0.251,0.0502,0.3011,1330.3312,0.180961,-461.341653,-461.331591,-461.330646,-461.376691,37.668,-1922.6925960721,-1935.041973192,-1946.896245711,-1781.541349121 +gdb_121596,CC[NH2+]CC(=O)C([O-])=O,3.21654,0.92808,0.86669,12.1634,71.8,-0.1965,-0.0247,0.1718,1399.0262,0.146882,-476.214565,-476.205014,-476.20407,-476.249839,33.437,-1694.6821808501,-1704.6859293281,-1714.7618413411,-1573.4273617621 +gdb_97618,OCC#CC(C=O)C#N,2.50383,0.7717,0.6155,2.3753,72.98,-0.279,-0.065,0.214,1706.7029,0.09777,-436.654285,-436.644355,-436.643411,-436.692006,32.416,-1480.4625309211,-1486.6748700211,-1494.378798014,-1387.7411735721 +gdb_60224,CC(C)OC1CN=CO1,3.72813,1.01484,0.86388,2.4157,76.34,-0.2549,0.0239,0.2788,1382.573,0.170299,-440.307382,-440.298164,-440.29722,-440.342306,33.579,-1889.2589165521,-1901.249358524,-1912.511262547,-1754.669531214 +gdb_108763,CNC1=CC(=O)CC1O,2.37831,1.31582,0.88215,5.1183,79.19,-0.2185,-0.0154,0.2031,1293.3017,0.147819,-439.127045,-439.117944,-439.117,-439.161222,33.37,-1776.4384459331,-1786.7252009701,-1796.801112983,-1654.751273144 +gdb_40331,C1NC1C12C3C4C(C13)N24,4.62854,1.3116,1.25936,1.124,74.79,-0.2115,0.0615,0.273,1027.0247,0.136971,-380.710805,-380.703893,-380.702949,-380.742499,27.388,-1639.991633955,-1650.7640809581,-1660.246996966,-1523.63577763 +gdb_120063,OCCC1C2C3OC1C23,4.45206,0.93054,0.89442,2.1195,73.82,-0.2346,0.0702,0.3048,1339.2196,0.159365,-422.945672,-422.9376,-422.936656,-422.978976,30.905,-1811.2294274201,-1823.051069471,-1833.7199774891,-1682.6170653071 +gdb_7467,CC1(CC#C)CCO1,3.98172,1.39179,1.31097,2.0205,73.22,-0.2419,0.0478,0.2897,1016.5348,0.151436,-347.758524,-347.749859,-347.748915,-347.791976,31.874,-1734.3162767991,-1744.8772532691,-1754.953792791,-1615.179928095 +gdb_90907,CC1OC2C3CC12C=C3,3.53269,1.49869,1.42361,1.7652,80.3,-0.222,0.0076,0.2297,1000.6568,0.159428,-385.763142,-385.755909,-385.754965,-385.794227,30.297,-1833.3660624131,-1845.714812024,-1856.383720042,-1703.617281501 +gdb_38164,C1C2C=CCC3CCC123,2.54233,1.86087,1.25156,0.312,87.33,-0.2247,0.0244,0.2491,1059.5386,0.185213,-349.946276,-349.938703,-349.937758,-349.978669,30.906,-2084.6175284681,-2098.5306580161,-2110.384930535,-1942.5745912281 +gdb_114876,OCC1CC2OCC2O1,2.76204,1.40102,1.28796,2.5087,70.01,-0.2517,0.0724,0.3242,1067.2894,0.160794,-460.143917,-460.136038,-460.135094,-460.176559,30.376,-1798.9540963621,-1810.896220141,-1821.565128159,-1669.6702996191 +gdb_122812,CCC(=O)COCCO,2.96414,0.92158,0.78771,2.9429,76.86,-0.2389,-0.0357,0.2032,1536.5374,0.180196,-461.367252,-461.356775,-461.355831,-461.404583,36.901,-1938.7561989631,-1950.845159848,-1962.700059876,-1799.0438301491 +gdb_113156,CC(=O)C1(O)CC1CO,2.58067,1.12917,0.93267,1.4868,73.19,-0.2403,-0.0183,0.222,1314.6255,0.155504,-460.158815,-460.148508,-460.147564,-460.19436,37.093,-1808.3027254441,-1818.721257371,-1829.390165389,-1680.840587328 +gdb_92941,CC1NC=NC1(C)C#N,2.29344,1.54959,1.33973,5.7949,76.29,-0.2426,0.0031,0.2457,1060.93,0.148266,-398.159035,-398.150279,-398.149334,-398.192154,33.057,-1772.313201767,-1782.8164474091,-1792.891731913,-1649.857957962 +gdb_97343,CN=COC(=O)CC#C,3.14532,0.82149,0.68757,0.1378,76.29,-0.2632,-0.0267,0.2365,1625.124,0.120313,-437.87756,-437.867597,-437.866653,-437.914313,33.834,-1620.226982982,-1628.195719773,-1637.085639776,-1513.527235149 +gdb_87464,OC1CC11C2CC1(O)C2,2.79597,1.36445,1.24524,2.4995,76.36,-0.241,0.0696,0.3106,1094.1133,0.158332,-422.946243,-422.937872,-422.936927,-422.978765,33.18,-1811.5877350591,-1823.2217519191,-1833.890032428,-1682.484660908 +gdb_46988,O=C1CCC2CCC1O2,2.60853,1.7353,1.40713,3.4065,73.6,-0.2268,-0.016,0.2107,988.524,0.162416,-423.068058,-423.060793,-423.059849,-423.099811,28.984,-1888.0277438941,-1900.355785708,-1911.024693726,-1758.442115322 +gdb_14332,O=C1CC2OCC2O1,4.5157,1.87131,1.58072,3.6259,56.9,-0.2649,0.0063,0.2712,793.0574,0.108592,-419.701724,-419.695536,-419.694592,-419.73245,23.187,-1426.0072999011,-1434.5671501701,-1442.271705672,-1331.390237863 +gdb_99875,CNC(C)(C#N)C(C)O,2.00168,1.43553,1.0605,4.119,79.29,-0.2467,0.0399,0.2867,1248.0983,0.180014,-420.41008,-420.399071,-420.398127,-420.44551,39.959,-1941.431897339,-1953.187023436,-1965.041923464,-1800.422467422 +gdb_48696,O=CC12CC1C(O2)C#N,2.7512,1.34213,1.04959,5.8331,68.29,-0.2683,-0.0473,0.221,1109.257,0.099433,-436.651349,-436.643551,-436.642607,-436.684211,28.246,-1478.6201644971,-1486.170352785,-1493.874280778,-1382.8497409171 +gdb_91667,OC1CC2OC1C21CN1,2.56991,1.73865,1.37865,2.1139,71.36,-0.245,0.0652,0.3102,987.254,0.148644,-439.017007,-439.009448,-439.008504,-439.048759,30.134,-1707.3886105911,-1718.642984506,-1728.718896519,-1584.1797284771 +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_50801,C(=O)C#CC(=O)NC=O,6.41598,0.59756,0.55632,4.1296,71.49,-0.2763,-0.0994,0.177,1813.7699,0.074675,-472.632275,-472.62303,-472.622086,-472.668622,29.426,-1330.317824982,-1335.1822747501,-1341.7002107331,-1249.849208367 +gdb_62888,CC1(O)C2CC1C21CN1,3.15976,1.50988,1.18849,2.7603,79.91,-0.2322,0.0738,0.3061,1087.9068,0.170502,-403.059786,-403.051462,-403.050518,-403.091901,33.729,-1870.566050951,-1883.1181134781,-1894.380017501,-1734.470016504 +gdb_81742,CC1C2CC2(C#C)C1C,2.97675,1.23008,1.04337,0.8919,90.62,-0.2283,0.0428,0.2711,1246.3593,0.180821,-349.904037,-349.89459,-349.893646,-349.937637,36.622,-2058.1121758171,-2070.8493534991,-2082.704253527,-1916.8266419401 +gdb_92916,CC1CC(N=CO1)C#C,2.60208,1.37904,1.09483,2.3967,78.29,-0.2492,0.0183,0.2675,1159.3208,0.147683,-401.932603,-401.924082,-401.923138,-401.965752,32.34,-1791.100193718,-1801.7515314841,-1811.827443497,-1669.023965349 +gdb_67970,OC12CC(=O)C1CCC2,2.22822,1.74035,1.27451,3.2186,74.46,-0.236,-0.0215,0.2145,1050.3663,0.159167,-423.051217,-423.043084,-423.04214,-423.083882,32.086,-1877.4598648251,-1889.243228827,-1899.912136845,-1748.4465244611 +gdb_86713,CC1NC(C=O)C2OC12,3.37676,1.17978,1.00542,3.7119,72.6,-0.2314,-0.0243,0.2071,1202.9243,0.146947,-439.071987,-439.06354,-439.062596,-439.105609,31.341,-1741.889055411,-1752.586201334,-1762.662113347,-1619.853615127 +gdb_92895,CN1C=CCC(O)C1=O,2.33387,1.76196,1.04318,3.6351,75.22,-0.2227,-0.0129,0.2099,1125.9651,0.148482,-439.133739,-439.1252,-439.124256,-439.166983,31.992,-1780.638991179,-1791.2784062741,-1801.354318287,-1658.3663524931 +gdb_1310,CC1(O)COC1=N,3.59559,2.64855,2.23228,1.4261,54.49,-0.2678,0.0185,0.2864,663.043,0.112382,-361.709679,-361.702484,-361.70154,-361.740635,25.984,-1322.576246449,-1330.503567646,-1338.208750657,-1230.493065753 +gdb_18750,OC1CC2OC(=O)C12,3.19893,2.29174,1.61755,3.5716,56.59,-0.2769,-0.0062,0.2707,780.1395,0.107553,-419.680057,-419.673358,-419.672414,-419.71117,25.111,-1412.411062398,-1420.650255568,-1428.35481107,-1318.036846343 +gdb_76773,CC1C(O)C(=O)C11CN1,2.37236,1.52803,1.12096,2.9911,73.12,-0.2393,-0.0403,0.199,1121.0296,0.145818,-439.054512,-439.045231,-439.044286,-439.088816,33.626,-1730.9233356361,-1741.097139053,-1751.172423557,-1609.31585649 +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_99455,OCC(C#C)C#CC=O,3.13419,0.71649,0.60957,2.3909,79.87,-0.2716,-0.0687,0.2029,1732.9149,0.108816,-420.555385,-420.545321,-420.544376,-420.592639,33.938,-1567.0060621651,-1574.0234953121,-1582.319791801,-1467.614284146 +gdb_67489,CC12C3NC3C1C2C#N,2.50475,1.66799,1.26177,5.9369,77.28,-0.225,0.0298,0.2548,1034.247,0.135878,-380.795215,-380.787366,-380.786422,-380.827265,30.61,-1692.959668645,-1703.1441397151,-1712.627055723,-1576.827205524 +gdb_38343,C1C2OC1C21CCCC1,3.60735,1.34766,1.1406,1.935,81.68,-0.2312,0.0812,0.3124,1133.4778,0.184395,-387.033838,-387.026324,-387.02538,-387.066155,30.638,-2002.8876187631,-2016.837143833,-2028.692043861,-1860.540967167 +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_72151,OC12CN3CC1OC2C3,2.5807,2.02485,1.78032,2.0119,69.03,-0.2085,0.0632,0.2716,864.5001,0.150678,-439.054784,-439.048235,-439.047291,-439.085201,27.885,-1731.094018084,-1742.982176089,-1753.058088102,-1607.047411455 +gdb_11381,CCC1CC(=O)C=C1,5.43078,1.20273,1.04697,3.722,74.9,-0.2349,-0.0432,0.1917,1137.3805,0.154094,-347.84875,-347.840807,-347.839863,-347.881664,29.333,-1790.933903833,-1801.9479418011,-1812.024481323,-1671.4599552871 +gdb_52837,CC#CC1(C)CCC1O,2.18967,1.1187,1.01317,1.7909,87.71,-0.242,0.0492,0.2912,1371.3547,0.180266,-387.064573,-387.054161,-387.053217,-387.100637,37.797,-2022.1741078781,-2034.3051118661,-2046.160011894,-1882.1787325051 +gdb_96663,CN=C(N)NC(=O)C=O,3.49381,0.92709,0.73689,1.7992,73.9,-0.2329,-0.0923,0.1405,1473.7926,0.12288,-471.251897,-471.24232,-471.241375,-471.286805,33.505,-1557.575856913,-1565.78555716,-1574.674849654,-1449.102141137 +gdb_13736,CC(=O)C1NC1C#N,3.15547,1.61246,1.34187,4.0977,62.99,-0.2589,-0.039,0.2198,928.937,0.106024,-378.721084,-378.713078,-378.712134,-378.754199,27.952,-1413.956617065,-1421.375655972,-1429.080211474,-1320.734507534 +gdb_89822,CC1CC2(CC2)CC1=O,2.7197,1.3309,1.09017,2.6634,82.1,-0.2326,-0.0143,0.2183,1198.8954,0.18258,-387.117999,-387.109281,-387.108337,-387.151518,33.903,-2055.6994037121,-2068.8934079461,-2080.748307974,-1914.1070179341 +gdb_21486,c1[nH]nc(n1)C(=N)N,5.16381,1.68833,1.27504,3.634,61.83,-0.2288,-0.0154,0.2135,880.8967,0.099029,-390.991615,-390.984918,-390.983974,-391.022712,24.961,-1274.237973161,-1281.588613587,-1288.700173084,-1185.766734269 +gdb_39528,C1C=CC23C4C5C(C24)C135,3.6444,1.95305,1.57456,0.1903,81.85,-0.2011,0.0146,0.2157,864.787,0.13762,-347.43243,-347.426377,-347.425433,-347.462408,26.253,-1762.8597786821,-1774.1725109341,-1783.655426942,-1646.043330751 +gdb_60828,OC(C=O)C(O)C1CN1,3.69417,0.90003,0.86796,2.5469,69.14,-0.2502,-0.0456,0.2046,1371.9931,0.145894,-476.191356,-476.182013,-476.181069,-476.226229,33.741,-1680.1183244691,-1690.252594819,-1700.328506832,-1558.611874272 +gdb_4297,CC1=CC(=N)OC=C1,3.89096,1.84275,1.26025,3.5506,73.8,-0.2097,-0.0395,0.1702,930.7859,0.119902,-362.704384,-362.697343,-362.696399,-362.735585,26.668,-1552.081388109,-1560.995153454,-1569.292704961,-1451.2808523851 +gdb_131785,c1c(nnnn1)CCO,4.91671,0.87787,0.79453,4.0807,69.95,-0.2572,-0.0923,0.165,1374.4519,0.111718,-450.063057,-450.054754,-450.05381,-450.097364,28.93,-1427.1487387721,-1435.269332741,-1443.566256739,-1324.9312877261 +gdb_122325,CCCOC1=NCCN1,5.6743,0.70639,0.64272,1.563,81.52,-0.2121,0.0645,0.2766,1799.4807,0.183929,-420.431358,-420.421846,-420.420902,-420.466766,34.058,-1954.784033841,-1967.478540911,-1979.333440939,-1813.760798726 +gdb_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_127461,Cn1c(cc(n1)CO)O,3.56844,1.06372,0.84442,1.7498,72.75,-0.2119,0.0369,0.2487,1334.2903,0.135498,-455.155491,-455.145971,-455.145027,-455.191018,33.193,-1645.684395603,-1654.819044116,-1664.301960124,-1531.221733931 +gdb_36133,N#CCC12NC1CC=C2,4.07206,1.10637,0.99036,4.6321,77.46,-0.2479,0.0018,0.2497,1198.1305,0.137307,-380.866678,-380.858915,-380.85797,-380.899424,29.686,-1737.803344312,-1748.0417811561,-1757.524069655,-1622.107627455 +gdb_115169,COC1CCC(=O)C1O,2.21382,1.56727,1.15761,2.4238,71.54,-0.2456,-0.026,0.2196,1129.642,0.158278,-460.18164,-460.17261,-460.171665,-460.215495,33.421,-1822.6256183691,-1833.8454792891,-1844.513759798,-1694.102990043 +gdb_45336,N=C1OC2CNC(=O)C12,2.54059,1.84265,1.21633,5.1441,66.88,-0.2544,0.0016,0.2561,983.0235,0.115064,-453.98434,-453.97724,-453.976296,-454.016241,26.971,-1538.628222658,-1547.504337463,-1555.801261461,-1435.261175124 +gdb_69012,CC12CC1(NC2=O)C#C,2.89038,1.35079,1.13406,3.2519,77.71,-0.2401,-0.0054,0.2346,1103.3318,0.122397,-400.714463,-400.70587,-400.704926,-400.747489,32.406,-1654.5580003721,-1663.3870520021,-1672.276972005,-1545.775550168 +gdb_92268,CC1CC2CC=CC12C,2.22568,1.56698,1.40992,0.1254,90.34,-0.2338,0.0263,0.2602,1122.3117,0.206533,-351.17076,-351.161989,-351.161045,-351.203616,35.07,-2225.14063891,-2240.0791181641,-2253.120010202,-2070.0172765651 +gdb_20190,C1C2OCCC3C2N13,3.39843,2.60654,1.9969,0.9571,65.83,-0.2353,0.0795,0.3147,732.011,0.145853,-363.811598,-363.805655,-363.804711,-363.841383,24.371,-1619.0165181211,-1630.396393836,-1639.879937353,-1503.956467881 +gdb_58308,CC(O)C(O)CN1CC1,3.54455,0.85426,0.72689,1.1432,79.38,-0.2369,0.0747,0.3116,1600.2506,0.191998,-441.4467,-441.436214,-441.43527,-441.482755,38.458,-1976.3395955001,-1989.311461548,-2001.759357581,-1829.088961069 +gdb_22292,C1C=CC(=O)CC1=NO,3.23849,1.17467,0.91344,3.4612,75.94,-0.2385,-0.0557,0.1828,1223.368,0.124206,-437.882269,-437.874235,-437.873291,-437.915267,30.293,-1623.1819228631,-1632.361124515,-1641.251044518,-1514.125878735 +gdb_24163,c1c[nH]cc1OC2CC2,5.19272,0.96524,0.85419,2.4153,78.67,-0.1887,0.0513,0.24,1349.1776,0.1486,-401.95243,-401.944336,-401.943392,-401.985682,31.128,-1803.5418146611,-1814.4610987701,-1824.537010783,-1681.530219719 +gdb_24093,C#CCOc1ccoc1,7.39248,0.77418,0.70388,0.679,73.95,-0.2154,0.02,0.2354,1503.0448,0.111534,-420.594664,-420.586529,-420.585584,-420.628113,29.84,-1591.6539881761,-1599.881886184,-1608.178182673,-1489.874538412 +gdb_86362,CC1CC(C)C1OC=O,2.08423,1.29589,0.89487,3.8742,80.74,-0.2769,0.0101,0.2871,1358.9597,0.180577,-424.248998,-424.239082,-424.238137,-424.284819,35.607,-2001.22660244,-2013.6682233831,-2025.522495902,-1860.8227187081 +gdb_93956,CC1COC(O1)C1CN1,3.86617,1.07187,0.99948,2.9102,74.73,-0.2401,0.0821,0.3222,1271.3992,0.171749,-440.260415,-440.251668,-440.250723,-440.294894,32.153,-1859.7867013491,-1872.07270006,-1883.333976574,-1724.918074506 +gdb_27463,OC1=NC(=N)C=CC=N1,2.53069,1.7574,1.09465,4.0497,75.54,-0.2441,-0.0939,0.1502,1037.7965,0.103257,-432.891647,-432.884463,-432.883519,-432.923646,27.204,-1468.53421234,-1476.469063645,-1484.172991638,-1371.862058327 +gdb_109473,COC1C(=O)CC=C1C,2.038,1.72438,0.98058,2.2213,78.93,-0.226,-0.0253,0.2007,1218.2102,0.157244,-423.049666,-423.040274,-423.03933,-423.084385,33.871,-1876.4865983661,-1887.479928537,-1898.148836555,-1748.7621614881 +gdb_15963,N#CC1COC11CC1,3.26102,1.88402,1.38452,2.8294,65.43,-0.2505,0.0143,0.2647,890.4946,0.118719,-362.636997,-362.629721,-362.628777,-362.66892,26.723,-1509.795439126,-1518.561739856,-1526.859291363,-1409.4479649 +gdb_63591,CC1(O)CC11CCOC1,2.94495,1.24811,1.08785,2.7832,78.75,-0.2435,0.0699,0.3134,1206.6222,0.182076,-424.216018,-424.206962,-424.206018,-424.249652,34.896,-1980.5313556201,-1993.512634303,-2005.367534331,-1838.7551097051 +gdb_9944,OC1C(O)C1(O)C#C,3.51782,1.53768,1.45051,3.1248,60.8,-0.2326,0.0184,0.251,903.3156,0.103789,-419.599325,-419.591011,-419.590067,-419.63149,31.15,-1361.7510058101,-1368.976771945,-1376.681327447,-1268.036929223 +gdb_43096,O=C1C2CC3OC2CC13,3.12942,1.92315,1.65514,1.5272,69.99,-0.2372,-0.0091,0.2281,852.1368,0.139684,-421.836153,-421.830231,-421.829287,-421.866211,25.493,-1742.8478891631,-1754.241570076,-1763.724486084,-1625.5695946081 +gdb_23343,COC1C2CC1C2=NO,3.90861,0.97365,0.90014,1.4146,77.52,-0.2369,0.0281,0.265,1332.2784,0.146505,-438.967285,-438.958647,-438.957703,-439.00083,32.203,-1676.1876080931,-1686.764899797,-1696.84081181,-1554.1038496161 +gdb_52185,O=COCC1CC(=O)N1,4.01241,0.80766,0.71062,3.2694,67.68,-0.2639,-0.0035,0.2604,1504.7611,0.123333,-475.061645,-475.052904,-475.051959,-475.096803,30.45,-1599.0661244841,-1607.8010497641,-1616.690342258,-1491.1094761241 +gdb_124853,CC1(CC1)c2cnoc2,3.58085,1.13691,1.0496,3.2568,76.8,-0.2512,-0.0093,0.2419,1198.7475,0.147981,-401.932638,-401.924541,-401.923596,-401.966035,30.638,-1791.1221565331,-1802.0395581151,-1812.114842619,-1669.201550396 +gdb_118852,CCOC1(C)CC1CC,2.23412,0.99463,0.78716,0.9341,90.7,-0.2417,0.0878,0.3295,1630.9911,0.226078,-389.484815,-389.473583,-389.472638,-389.521548,41.029,-2285.1945052281,-2300.3651628121,-2314.591419351,-2118.877009832 +gdb_16317,CNC12CC1OC2=N,3.26176,1.96943,1.41522,1.7208,66.24,-0.2314,0.0192,0.2506,895.2766,0.130683,-379.876401,-379.868823,-379.867879,-379.908354,28.218,-1511.076812504,-1520.5415307511,-1529.432078263,-1403.754575743 +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_17463,CC12CC3CC3C1O2,4.33549,1.93329,1.65362,1.842,70.21,-0.2508,0.0834,0.3341,841.4771,0.154836,-347.79101,-347.784176,-347.783232,-347.82149,27.752,-1754.7015341731,-1766.4114796221,-1776.488019144,-1633.700228721 +gdb_98844,CNC(=O)C1CCN1C,3.03643,1.09945,0.98991,2.8537,81.24,-0.2017,0.0224,0.2241,1321.904,0.182375,-420.412265,-420.402226,-420.401281,-420.448122,35.653,-1942.803004504,-1955.166814331,-1967.02108685,-1802.06152093 +gdb_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_89983,CC1CC2(CCO2)C1C,3.16618,1.18853,1.03411,1.5356,85.48,-0.2348,0.072,0.3068,1284.2656,0.205223,-388.273847,-388.264418,-388.263474,-388.308054,35.933,-2153.1528064301,-2167.6777572531,-2180.718649291,-1998.6211850721 +gdb_48146,C#CC(=O)NC(=N)C=O,4.14305,0.85791,0.71074,5.3149,71.28,-0.2663,-0.0958,0.1706,1451.4119,0.08651,-452.732672,-452.723657,-452.722713,-452.767605,30.934,-1381.04690756,-1386.944237142,-1394.05516913,-1292.953429086 +gdb_27196,Cc1c2c(c[nH]1)[nH]cn2,3.33619,1.64771,1.11061,3.1975,79.55,-0.1733,0.0181,0.1914,1043.5836,0.127407,-396.979507,-396.971862,-396.970918,-397.011555,29.195,-1660.000385929,-1669.423688582,-1678.313608585,-1550.244041757 +gdb_33178,c1coc(=O)n1CCO,3.0288,1.25809,0.94635,4.6681,66.49,-0.2095,0.0284,0.2378,1193.8239,0.124661,-475.066217,-475.057843,-475.056899,-475.100151,30.186,-1601.935095632,-1610.9003167151,-1619.790236718,-1493.210376256 +gdb_52418,C1CC1CCCNC=O,5.72235,0.51225,0.49716,3.642,84.94,-0.249,0.0344,0.2834,2218.8159,0.193989,-404.36595,-404.355719,-404.354775,-404.403549,36.146,-2062.344096513,-2075.476604865,-2087.924500898,-1916.31835965 +gdb_20247,C1N2C3C4C=C1C2C34,4.04152,3.12903,2.5368,1.3175,69.82,-0.1966,-0.0152,0.1814,611.6733,0.12116,-325.40414,-325.398973,-325.398029,-325.432823,22.389,-1500.351428676,-1510.441773396,-1518.739324903,-1398.226848962 +gdb_71029,CC12CC34COC(C13)C24,3.87042,1.602,1.34439,1.799,79.32,-0.2361,0.0922,0.3283,988.2777,0.160554,-385.801731,-385.794821,-385.793877,-385.832518,28.934,-1857.5810072141,-1870.1324422321,-1880.80135025,-1727.6452286201 +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_21577,c1cnn(c1N)C=O,3.47419,2.09872,1.31243,5.7386,63.63,-0.2305,-0.0404,0.1901,856.2188,0.097311,-394.809012,-394.802127,-394.801182,-394.840095,25.216,-1320.528057073,-1327.761353316,-1334.872285304,-1232.408223221 +gdb_114916,NC1=NCC(CO)C1=O,2.93458,1.31817,0.95605,2.2084,71.22,-0.246,-0.0654,0.1806,1191.5955,0.136867,-455.181226,-455.17253,-455.171586,-455.214772,32.32,-1661.833339718,-1671.485055647,-1680.967971655,-1546.127582717 +gdb_125274,Cc1cc2c([nH]1)nno2,5.30642,1.27552,1.03497,5.7236,73.09,-0.2248,-0.0374,0.1873,1080.3468,0.101978,-432.860105,-432.852825,-432.85188,-432.891841,27.319,-1448.741323462,-1456.615933903,-1464.319234387,-1351.9041345821 +gdb_86,CC1(CC1)C,6.14183,5.17679,3.79297,0.1068,52.92,-0.2633,0.0893,0.3526,439.1643,0.137025,-196.409349,-196.403398,-196.402453,-196.437676,22.258,-1363.425827331,-1373.022949977,-1381.321756502,-1268.710873889 +gdb_18012,CCC1CC2OCC12,4.21574,1.41463,1.27951,1.8163,74.16,-0.2376,0.0788,0.3164,1043.1086,0.17771,-348.972104,-348.964255,-348.963311,-349.00473,29.669,-1867.9970291051,-1880.847158407,-1892.109689939,-1734.9713961951 +gdb_6554,CN1CC1C(C)(C)C,2.95614,1.52968,1.37714,1.2193,82.03,-0.2154,0.0749,0.2903,1076.1004,0.209867,-330.297738,-330.287947,-330.287003,-330.331673,37.189,-2059.721736402,-2074.018901458,-2087.060421005,-1907.408986868 +gdb_79248,CC1N2C3CC1(C)C23C,2.27643,1.6703,1.39926,1.7416,85.83,-0.2251,0.0822,0.3073,1097.2192,0.193346,-367.167931,-367.158827,-367.157883,-367.200933,35.488,-2074.761244605,-2088.601583109,-2101.049479142,-1926.106872541 +gdb_58523,CC(O)C1(O)CN2CC12,2.77128,1.27986,1.22653,2.0374,73.79,-0.2326,0.0507,0.2834,1138.7692,0.169706,-440.229786,-440.220781,-440.219837,-440.262998,35.182,-1840.5667281881,-1852.690829577,-1863.9527336,-1704.903047442 +gdb_64352,CC1(O)COCC(=O)C1,2.5607,1.42384,1.14475,2.9593,71.42,-0.2409,-0.0278,0.2131,1128.1732,0.158216,-460.187097,-460.178345,-460.177401,-460.220286,33.72,-1826.0499349821,-1837.444243404,-1848.113151422,-1697.109385662 +gdb_84833,CC1C=CCC2(C)OC12,2.67412,1.534,1.11619,1.6962,83.99,-0.2412,0.0269,0.268,1168.0542,0.182537,-387.103149,-387.094462,-387.093518,-387.136022,34.055,-2046.380895062,-2059.5943520751,-2071.449252103,-1904.3831384701 +gdb_65646,OC1(CC2CCC12)C=O,3.59438,1.2018,1.11757,2.3415,76.12,-0.2591,-0.0348,0.2244,1147.631,0.158825,-423.011098,-423.002873,-423.001929,-423.044185,31.791,-1852.2848312541,-1864.0104644281,-1874.679372446,-1723.5362996881 +gdb_63115,CC1(N)C2NCC12C#N,2.24818,1.67768,1.18634,4.0128,78.25,-0.2256,0.0117,0.2372,1082.3361,0.148134,-398.087982,-398.079146,-398.078202,-398.120963,33.661,-1727.72680479,-1738.179849712,-1748.255761725,-1605.184964743 +gdb_68858,CC12CC3NC3C1(C)N2,2.38409,1.80203,1.35975,0.4913,81.83,-0.2266,0.0834,0.31,1049.8119,0.183899,-383.243942,-383.235584,-383.23464,-383.276135,33.652,-1973.85465986,-1987.2739398251,-1999.128839853,-1831.070006982 +gdb_97742,CCC#CC1C2CC1C2,5.68175,0.67559,0.65511,0.2092,94.61,-0.2354,0.0531,0.2886,1819.1897,0.183014,-349.883621,-349.874621,-349.873677,-349.921958,33.406,-2045.300952073,-2058.3186262781,-2070.173526306,-1906.9879283291 +gdb_110838,COC1C2OC(C)(C)C12,3.18015,1.26005,1.133,1.3312,79.02,-0.226,0.0763,0.3023,1197.2792,0.179855,-424.177148,-424.16762,-424.166676,-424.211192,35.829,-1956.14008079,-1968.825175225,-1980.680075253,-1814.621113565 +gdb_43875,O=C1CC2(CC3CC23)N1,4.77453,1.07712,1.03058,4.0569,76.69,-0.2436,0.0384,0.282,1184.6109,0.148234,-401.942075,-401.93441,-401.933466,-401.974438,30.288,-1797.0439589661,-1808.2324444361,-1818.308356449,-1674.4745085231 +gdb_88577,CC1OC1C1=NCCN1,3.42244,1.09634,1.07459,2.1288,77.01,-0.2116,0.0223,0.234,1232.3459,0.160074,-419.203312,-419.194611,-419.193667,-419.237354,31.928,-1812.025736341,-1823.452047722,-1834.12095574,-1683.5162857041 +gdb_84405,OC1C=CC(O)C2OC12,3.09453,1.43393,1.14109,0.9497,68.72,-0.2609,-0.0016,0.2593,1065.7957,0.136611,-458.94497,-458.937098,-458.936154,-458.977382,30.646,-1674.4556832531,-1684.625094107,-1694.108010115,-1558.398521212 +gdb_64431,CC1(CN=COCO1)C,2.65272,1.49365,1.23863,1.588,75.64,-0.2446,0.0088,0.2534,1096.7496,0.170857,-440.291981,-440.283137,-440.282193,-440.325118,33.852,-1879.5946504431,-1891.8197807811,-1903.0816848041,-1743.883906522 +gdb_19395,CC1C2CC2C11CC1,2.91687,2.13586,1.58834,0.2964,78.7,-0.2407,0.0938,0.3345,906.3024,0.177427,-311.827687,-311.820102,-311.819158,-311.859015,30.431,-1914.0499146151,-1927.0663338021,-1938.328865334,-1780.465798695 +gdb_108740,CCC1=CC(=O)OC1=N,3.14732,1.2247,0.94503,3.0589,75.71,-0.2824,-0.0861,0.1963,1222.4855,0.124682,-437.956601,-437.948386,-437.947442,-437.989958,30.012,-1669.8259218511,-1678.8915443741,-1687.7814643771,-1560.9951534541 +gdb_119140,CC(O)C1(CCO)CN1,2.35439,1.00049,0.86112,2.8765,77.88,-0.2424,0.0658,0.3082,1461.0646,0.192786,-441.447469,-441.436934,-441.43599,-441.483286,38.846,-1976.8221499211,-1989.7632680281,-2002.211164061,-1829.4221683481 +gdb_26287,CN(C)c1cncnc1,3.62496,1.25857,0.94653,4.3836,83.85,-0.2083,-0.0278,0.1805,1222.4916,0.149671,-398.167952,-398.159464,-398.15852,-398.201494,30.739,-1777.90869952,-1788.5801175741,-1798.656029587,-1655.7188920221 +gdb_97446,CN=COCC1CC1C,5.61951,0.56379,0.5368,3.0036,89.3,-0.2431,0.0293,0.2724,2134.7523,0.191967,-404.330759,-404.32011,-404.319165,-404.368155,37.267,-2040.261427294,-2053.131636884,-2065.578905408,-1894.108306104 +gdb_62762,CC1(C)C2OC(=N)OC12,3.71711,1.256,1.21751,4.2206,73.15,-0.2464,0.0543,0.3007,1100.6636,0.147109,-439.090784,-439.082433,-439.081489,-439.123519,31.79,-1753.6843420841,-1764.441728871,-1774.517640884,-1631.092301317 +gdb_59840,CC(O)CC#CCC#C,4.91954,0.53918,0.50994,1.6272,86.69,-0.245,0.0413,0.2864,2157.089,0.155135,-385.826731,-385.815794,-385.81485,-385.865266,38.362,-1873.268732214,-1883.293188489,-1893.962096507,-1748.194893352 +gdb_51716,O=CNC1CNC(=O)C1,4.37709,0.90676,0.84488,1.7536,70.41,-0.2504,0.0169,0.2673,1342.7758,0.137685,-455.216578,-455.208089,-455.207145,-455.251648,30.55,-1684.017037886,-1693.798648178,-1703.281564186,-1569.267604601 +gdb_73915,CC1=C(CC2OC12)C#N,2.92254,1.40711,1.02863,4.0067,77.61,-0.2569,-0.0508,0.2061,1127.0517,0.124422,-400.764278,-400.756335,-400.755391,-400.796807,29.616,-1685.8173612071,-1695.054293687,-1703.94421369,-1576.7230390301 +gdb_52527,CC#CC(=O)C1CC1O,4.22109,0.76464,0.72368,4.1073,83.99,-0.242,-0.056,0.186,1610.4537,0.133385,-421.805657,-421.796072,-421.795128,-421.842413,33.668,-1723.7113746991,-1732.806490145,-1742.289406153,-1610.6361354261 +gdb_9908,CC1(CCCO)CO1,4.68431,0.88348,0.83589,2.6697,71.63,-0.2599,0.0784,0.3383,1419.9912,0.174814,-386.119837,-386.110259,-386.109315,-386.15483,34.016,-1824.0249634391,-1835.789502171,-1847.052033703,-1692.2286206601 +gdb_12402,OC1CCCNC1=O,3.06143,2.08661,1.31471,4.1551,64.5,-0.2475,0.0169,0.2644,914.1199,0.144985,-401.049962,-401.04272,-401.041776,-401.08141,27.904,-1631.9162206341,-1642.480334649,-1651.963878166,-1517.6436941891 +gdb_115065,CCC1OC=NC2CC12,3.22346,1.31169,1.03545,2.2271,79.51,-0.2317,0.0209,0.2526,1202.2389,0.172339,-403.154919,-403.1466,-403.145656,-403.188014,31.889,-1930.2628646481,-1942.81806472,-1954.079968743,-1794.781789021 +gdb_50853,N=CNC(=O)CC1CO1,2.65823,1.04439,0.77667,2.8419,73.59,-0.2544,-0.017,0.2373,1424.7005,0.135957,-455.158455,-455.149528,-455.148584,-455.193151,31.57,-1647.544332279,-1657.051093629,-1666.534009637,-1532.560210628 +gdb_126311,CCC1=CC=NNC1=N,2.86859,1.40823,1.01839,1.3122,84.18,-0.209,-0.0486,0.1603,1178.884,0.150085,-398.152807,-398.144609,-398.143665,-398.185689,31.238,-1768.405075715,-1779.2584713791,-1789.334383392,-1645.8011122771 +gdb_15925,N#CC12CCC1OC2,3.57712,1.89612,1.53218,3.1355,65.39,-0.2678,0.0069,0.2747,840.2391,0.119938,-362.641034,-362.634183,-362.633239,-362.67235,25.461,-1512.328692959,-1521.3616850141,-1529.659236521,-1411.60032077 +gdb_108101,CCC12CC3CC1C2O3,3.39958,1.33427,1.28629,1.4946,80.5,-0.2255,0.0928,0.3183,1108.0764,0.184936,-387.098202,-387.090584,-387.08964,-387.130256,30.996,-2043.2766080391,-2057.1608721731,-2069.015772201,-1900.764921576 +gdb_113386,CCC1OC1(CC)CC,2.48318,1.01805,0.84313,1.5967,89.47,-0.2529,0.0797,0.3325,1552.1964,0.226463,-389.491082,-389.479864,-389.47892,-389.527835,40.881,-2289.1271041311,-2304.3065468411,-2318.533430889,-2122.822158915 +gdb_100231,NC(CO)(CC#N)C#N,2.70585,1.13315,0.96684,5.7901,69.23,-0.2768,0.0032,0.2801,1228.4598,0.123119,-434.073624,-434.063853,-434.062909,-434.108451,34.548,-1582.383797719,-1590.472388729,-1599.362308732,-1474.115277386 +gdb_5290,CC(=O)c1ccoc1,4.91172,1.54114,1.18169,2.4981,64.69,-0.2435,-0.0404,0.2031,954.1791,0.107207,-382.59123,-382.584027,-382.583083,-382.623209,25.84,-1493.3471732181,-1501.270729361,-1508.975284863,-1399.772403629 +gdb_31115,CC1=C(C[NH3+])C([O-])=CO1,2.342,1.54211,0.96604,3.8633,76.03,-0.1888,0.0284,0.2172,1205.5501,0.148553,-439.113465,-439.104657,-439.103712,-439.146919,33.012,-1767.9168737131,-1778.3874888871,-1788.462773391,-1645.7760119171 +gdb_8193,CC1(O)C2COC12C,2.74545,2.22772,1.65831,2.1411,68.23,-0.2274,0.0705,0.2979,865.3664,0.151558,-384.899684,-384.891351,-384.890407,-384.931572,31.847,-1686.219594476,-1696.988276425,-1707.064815947,-1565.845798024 +gdb_33051,CCOc1coc(=O)[nH]1,5.17137,0.84362,0.75592,5.2951,67.95,-0.2135,0.0321,0.2455,1473.0246,0.123406,-475.064377,-475.055632,-475.054688,-475.099097,31.023,-1600.7804790721,-1609.5128943161,-1618.4028143191,-1492.54898177 +gdb_103558,CC1C(=O)CC1(O)CO,2.7548,1.17935,0.99728,4.6419,72.28,-0.2352,-0.0143,0.2209,1240.9587,0.156041,-460.168063,-460.158214,-460.15727,-460.202885,36.196,-1814.1059286761,-1824.811859725,-1835.480767743,-1686.190101553 +gdb_133687,CC(CC(F)(F)F)C=O,2.52204,1.07298,0.90107,3.5277,58.51,-0.2569,-0.0271,0.2297,1279.896,0.118278,-569.413637,-569.404257,-569.403313,-569.448993,32.783,-1541.8504813731,-1550.184428402,-1559.0743484051,-1434.331834295 +gdb_109267,OCC1=NCC2CCN12,3.21524,1.32276,1.04581,3.7417,76.24,-0.2288,0.0149,0.2438,1167.875,0.161514,-419.197325,-419.189264,-419.18832,-419.230323,30.409,-1808.268839958,-1820.096757099,-1830.765665117,-1679.104269925 +gdb_26710,c1(c(c([nH]c1O)O)O)N,2.34463,1.57325,0.94831,1.0856,64.82,-0.1607,0.0504,0.2111,1147.904,0.111538,-491.085867,-491.076345,-491.0754,-491.11949,34.899,-1465.661476138,-1473.017136636,-1481.313433125,-1363.11897543 +gdb_118579,CCCC(CO)OCC,1.70607,0.98244,0.69964,2.1683,86.48,-0.2476,0.0748,0.3223,1768.8909,0.226412,-426.628153,-426.616439,-426.615495,-426.66633,41.348,-2238.4645375071,-2253.3321082441,-2267.5589922921,-2072.7971414351 +gdb_119073,CCC1(CCO)CCO1,2.05203,1.16344,0.8854,1.3992,81.2,-0.2411,0.0755,0.3165,1433.2875,0.204286,-425.409447,-425.39896,-425.398015,-425.445643,38.012,-2101.5671740671,-2115.4275928591,-2128.467857388,-1948.0276444381 +gdb_66743,OC12C3C4C3C1=CCC24,2.52476,2.3091,1.81872,1.1274,77.79,-0.2004,-0.0419,0.1585,834.0479,0.136089,-384.562515,-384.55584,-384.554896,-384.592918,28.426,-1707.8134341841,-1718.735228329,-1728.218144337,-1591.007653906 +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_91432,CC1CC2CC(C=O)C12,2.37419,1.51203,1.09411,2.7683,82.16,-0.2408,-0.0238,0.2171,1169.6173,0.182265,-387.071354,-387.062608,-387.061664,-387.105792,33.093,-2026.429246407,-2039.6056803891,-2051.460580417,-1885.4135414001 +gdb_85675,CC1NC(C#N)C1(C)O,2.45558,1.28388,1.10296,3.5746,76.56,-0.254,0.0158,0.2698,1189.6652,0.157791,-419.205217,-419.195648,-419.194704,-419.239145,35.808,-1813.221140986,-1824.102774555,-1834.771682573,-1684.640154323 +gdb_22857,CC1=CNC(=N)C1=NO,2.24902,1.74429,0.98902,2.8554,80.67,-0.195,-0.0517,0.1433,1144.7742,0.124211,-434.046536,-434.03788,-434.036936,-434.079622,32.177,-1565.385833927,-1574.174097472,-1583.064017475,-1456.024820425 +gdb_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_81648,CC1C2CC1C=CC=C2,2.77483,1.58013,1.30626,0.5546,89.09,-0.2046,-0.0268,0.1779,1077.694,0.185593,-349.958248,-349.950591,-349.949647,-349.98976,31.663,-2092.1300662161,-2105.9904850081,-2117.845385036,-1949.534293547 +gdb_92507,CC1=C2CCC2CC1O,2.64502,1.44102,1.0301,1.7212,86.83,-0.2207,0.0218,0.2425,1211.0834,0.183019,-387.081172,-387.072445,-387.071501,-387.114347,33.959,-2032.590129769,-2045.7784864221,-2057.63338645,-1890.7818808951 +gdb_18165,CN1C2CC(CO)C12,3.69558,1.47299,1.30432,1.3336,71.69,-0.2293,0.0733,0.3026,1007.6918,0.165185,-364.999423,-364.991155,-364.990211,-365.03215,30.827,-1736.535776132,-1748.23379891,-1758.903334437,-1609.950895598 +gdb_23143,ON=C(CC=O)C1CN1,2.02442,1.39551,0.94964,2.9974,74.35,-0.2367,-0.0465,0.1902,1235.7793,0.134525,-455.076817,-455.067674,-455.06673,-455.111383,32.739,-1596.3157525371,-1605.686971943,-1615.169887951,-1481.250054716 +gdb_26008,CC(=O)Oc1c[nH]cn1,4.88647,0.98481,0.97174,3.4174,67.44,-0.2267,0.0154,0.2422,1242.9896,0.112746,-454.012927,-454.004583,-454.003638,-454.047969,29.134,-1556.5668224411,-1564.66231605,-1572.958612539,-1455.170780676 +gdb_26553,c1coc(c(c1=O)N)N,2.37535,1.88491,1.05558,4.1952,73.27,-0.199,-0.0226,0.1764,1056.0531,0.114784,-453.994948,-453.9871,-453.986156,-454.026949,30.272,-1545.28483813,-1553.691576203,-1561.988500201,-1441.980541496 +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_102935,CCC(COC=O)C#N,3.35988,0.8411,0.70742,5.9074,73.84,-0.2873,-0.0019,0.2854,1576.1374,0.145583,-439.124837,-439.114763,-439.113819,-439.161177,34.207,-1775.0529060611,-1784.729094841,-1794.805006854,-1654.723035239 +gdb_61480,CC(NC(C)C#N)C#C,2.50068,0.92575,0.86496,4.4682,82.47,-0.2487,0.0198,0.2685,1457.1471,0.156672,-382.039689,-382.029274,-382.02833,-382.075645,37.446,-1846.026683997,-1856.378072461,-1867.046980479,-1718.9743092581 +gdb_82709,CC1C2CC3N2C1C3=O,2.35266,1.95911,1.50328,2.7515,74.48,-0.2439,-0.0305,0.2135,951.3047,0.148814,-401.911925,-401.904586,-401.903641,-401.943603,28.924,-1778.124562616,-1789.5176160201,-1799.592900524,-1655.1252685081 +gdb_35686,C#CC1OCC11CCC1,2.59653,1.38483,1.07463,2.0304,81.06,-0.2509,0.0194,0.2703,1175.2192,0.158173,-385.820448,-385.811798,-385.810853,-385.854412,32.522,-1869.326093167,-1880.785662525,-1891.453943034,-1741.383910666 +gdb_55475,[O-]C(=O)C1CCCC[NH2+]1,3.20761,1.12024,0.94964,4.9218,75.21,-0.2537,0.0202,0.2739,1275.8515,0.174362,-440.336687,-440.328533,-440.327589,-440.369662,31.544,-1907.6480677971,-1920.306179345,-1931.568083368,-1771.835667418 +gdb_112987,CCC1CN(C=O)C1=O,3.58728,1.00923,0.83789,5.6193,75.91,-0.2541,-0.0373,0.2168,1379.3211,0.146644,-439.133528,-439.124291,-439.123347,-439.168253,32.38,-1780.5065867801,-1790.7080005931,-1800.7839126061,-1659.163288923 +gdb_19226,N=CN1C2CC2C1=O,3.59596,1.97963,1.41947,5.4011,65.73,-0.244,-0.0184,0.2255,854.3125,0.107646,-378.707803,-378.700873,-378.699929,-378.739276,25.332,-1405.622670036,-1413.716908627,-1421.421464129,-1311.370190727 +gdb_77191,CC1C(CC1C#C)C#C,3.29393,1.04294,0.89362,0.4026,88.93,-0.252,0.035,0.287,1335.3681,0.156749,-348.682846,-348.673323,-348.672379,-348.717041,36.038,-1919.655452512,-1930.5678340221,-1941.23674204,-1792.1142482621 +gdb_97341,CN=CNC(=O)CC#C,2.75933,0.86225,0.6623,1.6807,82.4,-0.2508,-0.0176,0.2332,1653.4951,0.133467,-418.01193,-418.002009,-418.001065,-418.047889,34.667,-1692.274428817,-1701.15807373,-1710.640989738,-1578.338874705 +gdb_52906,CC#CC1(CC=O)CO1,1.73199,1.24454,0.79028,2.8604,78.44,-0.2472,-0.0258,0.2215,1456.2685,0.131619,-421.786483,-421.776348,-421.775404,-421.8241,34.074,-1711.679517133,-1720.4295026291,-1729.912418637,-1599.1445631091 +gdb_131463,OC1C2C1C1=CC=NN21,4.84228,1.26484,1.15799,2.1585,71.71,-0.2356,0.0028,0.2385,1035.9207,0.114563,-416.74561,-416.738888,-416.737944,-416.77666,26.514,-1525.4988518511,-1534.612792567,-1542.909716565,-1421.8538178301 +gdb_131919,c1c(cncn1)N(=O)=O,4.1544,1.32169,1.00269,1.8037,65.12,-0.2824,-0.11,0.1724,1054.7091,0.079473,-468.768245,-468.761618,-468.760674,-468.800134,23.76,-1254.765113873,-1261.271754694,-1267.789690677,-1171.13887197 +gdb_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_96812,CN=C1OC(=O)CC1O,2.29292,1.49701,0.93913,1.6283,68.72,-0.2733,-0.0183,0.2549,1201.043,0.123418,-475.07218,-475.063521,-475.062576,-475.106076,30.995,-1605.6769317991,-1614.463312817,-1623.352605311,-1496.928367081 +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_50641,O=CC1CC(=O)OCO1,3.03755,1.23408,0.9055,3.6747,62.03,-0.2713,-0.0517,0.2197,1192.8917,0.111653,-494.936392,-494.9283,-494.927356,-494.970179,28.466,-1532.7396782021,-1540.993304079,-1549.2902280771,-1430.660279136 +gdb_97201,CN=C1CCOC(C)O1,2.57481,1.34519,0.93225,1.5906,79.23,-0.245,0.0194,0.2645,1289.5666,0.17056,-440.305884,-440.296679,-440.295735,-440.340149,33.784,-1888.31890807,-1900.317507659,-1911.579411682,-1753.315994301 +gdb_44919,N=C1OC2CC1NC2=O,3.15812,1.52625,1.50217,2.7018,66.25,-0.2517,-0.006,0.2457,923.1103,0.11606,-453.988508,-453.981997,-453.981052,-454.019385,26.191,-1541.2436801701,-1550.489397776,-1558.785694265,-1437.2340634201 +gdb_2397,CC1OC11COC1,5.74999,1.97668,1.76673,1.9948,57.22,-0.2527,0.0694,0.3221,747.3751,0.123915,-345.611239,-345.604364,-345.60342,-345.642095,24.782,-1409.4084318331,-1418.425736163,-1426.723915179,-1310.88512627 +gdb_73193,CC12COC1CC2C=O,2.26196,1.50542,1.37574,2.8732,75.3,-0.2427,-0.0267,0.216,1067.3311,0.157807,-423.00252,-422.993885,-422.992941,-423.036196,31.999,-1846.9020590521,-1858.370413536,-1869.039321554,-1718.523130287 +gdb_78673,CN1C2C3C1C(O)C23C,2.40163,1.73193,1.39658,1.4223,79.19,-0.1956,0.0728,0.2684,1038.2976,0.169957,-403.077356,-403.068642,-403.067698,-403.11002,33.887,-1881.591384081,-1893.8987180981,-1905.160622121,-1745.8398520751 +gdb_72863,OC12CCC1C(C2)C#N,3.10352,1.20388,1.03852,5.1585,76.5,-0.2679,0.0282,0.2961,1181.2388,0.14765,-401.937513,-401.929139,-401.928195,-401.97079,31.812,-1794.1812629081,-1804.9248444971,-1815.00075651,-1672.1853556911 +gdb_132923,NC1=NC(=N)OC=C1F,3.20003,1.43763,0.99198,4.6408,67.11,-0.2193,-0.0443,0.175,1071.6616,0.088849,-494.058507,-494.050512,-494.049568,-494.091924,28.962,-1340.004681415,-1346.541442668,-1353.652374656,-1250.739016129 +gdb_96122,CC1COCC2NC12C,2.1834,1.74331,1.20035,2.0544,81.52,-0.237,0.0696,0.3066,1133.5654,0.195608,-404.338027,-404.329277,-404.328333,-404.370836,34.549,-2044.8221627061,-2058.884011887,-2071.33190792,-1895.790657733 +gdb_79723,CN1C2C3CC3C2C1=O,2.70601,1.69992,1.38075,3.7217,75.68,-0.2337,0.0301,0.2638,994.3001,0.148618,-401.926481,-401.918737,-401.917793,-401.958797,29.67,-1787.2585836201,-1798.3974958791,-1808.473407892,-1664.659640254 +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_129618,c1c(c(on1)CC#N)N,3.30351,1.29457,0.96369,0.9531,68.27,-0.2247,-0.021,0.2038,1132.2386,0.10184,-432.86755,-432.859515,-432.858571,-432.900787,28.974,-1453.413127967,-1460.813969113,-1468.517897106,-1357.517830096 +gdb_70490,OC12CC1CC2OC=O,3.24052,1.02853,0.90878,3.1839,70.56,-0.2629,0.009,0.2719,1292.9911,0.134323,-458.949224,-458.940629,-458.939685,-458.983407,31.448,-1677.1251065391,-1686.8408283861,-1696.323744394,-1562.179262937 +gdb_27961,c1c(nc(cn1)N)C=O,3.02064,1.37045,0.9432,3.5435,76.19,-0.2394,-0.0789,0.1605,1150.5864,0.102417,-432.92693,-432.919378,-432.918434,-432.959136,28.1,-1490.674612387,-1498.37854038,-1506.082468373,-1394.132352737 +gdb_82540,OC1C2CC3(CC3)C12O,2.29575,1.60367,1.38627,0.9873,75.21,-0.2361,0.0681,0.3042,1042.5945,0.15781,-422.9685,-422.959659,-422.958715,-423.001535,34.153,-1825.5542028721,-1836.893290502,-1847.56219852,-1696.7730408381 +gdb_59769,CC(O)C1OCCC1O,2.44652,1.39924,0.97049,2.2227,74.52,-0.2484,0.0574,0.3057,1251.8539,0.182534,-461.36758,-461.358262,-461.357318,-461.401836,35.336,-1938.9620219151,-1951.7782657311,-1963.6331657591,-1797.320062926 +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_624,COC1CC1O,5.89878,3.01749,2.33352,1.6821,49.79,-0.2289,0.0739,0.3028,577.6746,0.118463,-307.529289,-307.52268,-307.521736,-307.559352,23.699,-1261.832120231,-1270.127161702,-1277.832972222,-1171.938318436 +gdb_111769,COC1C2NCC12OC,2.58296,1.31872,1.04719,0.6938,76.06,-0.2124,0.0723,0.2847,1230.3448,0.16944,-440.200159,-440.190635,-440.189691,-440.234792,34.347,-1821.975519045,-1833.773943263,-1845.035847286,-1687.203528588 +gdb_9542,CC1(CO)OCC1O,3.36985,1.58913,1.39569,3.3277,63.68,-0.2488,0.0588,0.3076,955.2006,0.151929,-422.051701,-422.042859,-422.041915,-422.085057,32.271,-1644.935777366,-1655.384429725,-1665.460969247,-1525.227140454 +gdb_87934,CN1CC11COC(=O)C1,3.50199,1.13648,1.06413,4.6618,72.8,-0.2431,0.0132,0.2563,1188.6199,0.147618,-439.097706,-439.089504,-439.08856,-439.130739,30.962,-1758.0279593821,-1768.87884501,-1778.954757023,-1635.622916297 +gdb_108790,CCC1=CC(CC1)(C)C,3.12122,0.93552,0.906,0.3013,96.06,-0.2254,0.0325,0.2579,1515.999,0.228141,-352.389883,-352.379507,-352.378562,-352.425112,39.453,-2362.299673603,-2378.0081064001,-2392.234362939,-2195.2944283431 +gdb_1872,CC1COC(=N)C1,6.03552,1.98423,1.57826,3.2473,61.95,-0.2542,0.0328,0.287,789.4531,0.138297,-325.807242,-325.800516,-325.799571,-325.837836,25.089,-1520.131139865,-1530.1304957801,-1539.021043292,-1414.705862811 +gdb_12986,CC12NC1CCC2=O,2.73869,2.53954,1.56662,3.1996,68.0,-0.2283,-0.0136,0.2147,845.6073,0.143019,-363.877794,-363.870427,-363.869483,-363.909189,28.185,-1660.555103885,-1671.0414067841,-1680.524950301,-1546.505343135 +gdb_2619,C#CCC#CC=O,13.06288,0.95567,0.89539,3.2314,62.92,-0.2698,-0.0651,0.2048,1169.9158,0.075275,-306.054267,-306.046561,-306.045617,-306.087304,25.159,-1197.264581676,-1202.20684256,-1208.133037556,-1127.107820458 +gdb_71903,OC12CC3OC(C1)C23O,2.40132,1.8536,1.62991,0.4475,67.41,-0.2384,0.0587,0.2972,912.0615,0.135039,-458.903922,-458.896203,-458.895259,-458.935573,30.717,-1648.6976938211,-1658.963113552,-1668.44602956,-1532.162997431 +gdb_38194,C12CC34CC(C3)C4(C1)O2,3.2117,1.84936,1.81869,1.6585,78.82,-0.2333,0.0945,0.3277,870.6002,0.16222,-385.786007,-385.779915,-385.778971,-385.815882,27.333,-1847.714055698,-1860.7787930781,-1871.447701096,-1717.2059888961 +gdb_66500,CC12C3C1C1=CC3C2C1,3.32427,1.89592,1.69979,1.4394,83.85,-0.1882,-0.0696,0.1186,886.4405,0.159999,-348.612179,-348.6054,-348.604456,-348.642662,29.12,-1875.3112740091,-1887.945540215,-1898.614448233,-1745.440756351 +gdb_8878,CCC(=O)C(C)OC,3.25629,1.29227,0.98249,2.587,72.29,-0.2398,-0.0101,0.2297,1245.5803,0.173166,-386.157013,-386.146754,-386.145809,-386.193134,35.281,-1847.3532380231,-1858.690443126,-1869.952347149,-1716.264725396 +gdb_63930,CC1(C)CC2CCC12C,2.26712,1.50673,1.35635,0.1264,91.88,-0.254,0.0778,0.3318,1168.0059,0.228326,-352.344501,-352.334926,-352.333982,-352.377931,38.498,-2333.822060165,-2350.0331276711,-2364.260011719,-2165.687926214 +gdb_133420,FC1=NC(=N)C(F)=NO1,3.31961,1.43059,0.99975,1.3103,53.89,-0.2884,-0.0792,0.2093,1003.8888,0.052999,-553.963596,-553.956954,-553.95601,-553.995241,24.089,-1047.5541119651,-1052.273607154,-1057.605551127,-977.064143468 +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_120429,CCOC1OC(=N)C=C1,3.93434,0.94024,0.81845,3.0202,77.87,-0.257,-0.0369,0.2201,1430.9202,0.147416,-439.107455,-439.098769,-439.097824,-439.141732,31.604,-1764.1455446231,-1774.692715895,-1784.768000399,-1642.521122734 +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_109487,CCN1C(=O)CNC1=O,2.08334,1.81091,1.05523,1.8687,69.99,-0.2613,-0.0052,0.2561,1125.9362,0.13697,-455.242262,-455.233433,-455.232489,-455.276856,31.328,-1700.133979042,-1709.702236274,-1719.185152282,-1585.085851473 +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_41037,C1OC2CC34CN(C3)C124,3.32689,1.81236,1.5086,1.6765,76.51,-0.2185,0.0506,0.2691,908.2933,0.148781,-401.767372,-401.760822,-401.759877,-401.797868,27.684,-1687.4162541391,-1699.3044121441,-1709.379696648,-1563.6752443931 +gdb_65775,CC1(CC=O)COCO1,3.1081,1.06967,1.00595,2.7613,71.67,-0.2449,-0.0213,0.2236,1252.1628,0.157405,-460.173395,-460.164141,-460.163197,-460.208479,32.996,-1817.4518066641,-1828.531105568,-1839.2000135861,-1689.700386899 +gdb_68507,CC12CC(C3NC13)C2=O,2.55076,1.85017,1.44232,2.2498,75.03,-0.2347,0.0019,0.2366,961.858,0.148838,-401.917098,-401.909673,-401.908729,-401.948667,29.854,-1781.370666673,-1792.7097543031,-1802.785666316,-1658.3029740841 +gdb_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_106065,CCC12C3CC1(O)CC23,2.3826,1.58093,1.33172,0.8352,82.27,-0.2292,0.0737,0.3029,1096.3092,0.182119,-387.047636,-387.038831,-387.037886,-387.080912,34.207,-2011.5459879451,-2024.6853988961,-2036.539671415,-1869.8011174801 +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_31500,Cc1c(nc(o1)CO)O,3.27571,1.13741,0.85345,1.5888,69.16,-0.2129,0.0016,0.2145,1301.0109,0.122932,-475.059309,-475.049978,-475.049034,-475.094335,32.383,-1597.60026346,-1605.9649584301,-1614.8548784331,-1489.5607839121 +gdb_72681,OC12CCC1(CC2)C#N,2.28628,1.48855,1.46184,4.0221,76.49,-0.2586,0.0167,0.2753,1035.9445,0.147944,-401.945083,-401.936791,-401.935847,-401.977974,31.901,-1798.9315060381,-1809.7265433651,-1819.802455378,-1676.6933803471 +gdb_82647,CC1C2OC3C2(C)C13O,1.98944,1.76402,1.55523,0.9386,74.66,-0.2135,0.0668,0.2803,1023.6637,0.157491,-422.959028,-422.950341,-422.949397,-422.991728,33.504,-1819.6104376241,-1831.04616164,-1841.715069658,-1690.6190600751 +gdb_67493,NC12C3NC3C1C2C#N,2.52152,1.68831,1.26885,6.2954,73.68,-0.227,0.0289,0.2559,1005.8824,0.12502,-396.839521,-396.831867,-396.830922,-396.87134,30.208,-1572.157911055,-1581.575566127,-1590.464858621,-1462.257867322 +gdb_54073,NC(=O)C(CC=O)C#C,2.48071,1.17867,0.83293,5.7277,73.33,-0.2414,-0.0095,0.232,1314.5099,0.120882,-437.893529,-437.883778,-437.882834,-437.928944,34.693,-1630.247674203,-1638.3494429021,-1647.239362905,-1522.708319328 +gdb_125201,Cc1c2c(nco2)no1,3.58243,1.66509,1.14485,4.2796,66.31,-0.25,-0.0483,0.2017,978.0591,0.090852,-452.736206,-452.729491,-452.728547,-452.767768,24.793,-1383.264524366,-1390.605124648,-1397.716056636,-1293.055713053 +gdb_26043,NC(C#N)C1=CC=CN1,3.33573,1.14191,0.95959,5.4648,76.24,-0.2181,0.0065,0.2246,1213.7449,0.126531,-396.96414,-396.955733,-396.954789,-396.997938,30.851,-1650.357455126,-1659.302595921,-1668.192515924,-1541.699251704 +gdb_13841,CC(=O)C1CCC=C1,3.83476,1.58826,1.34585,2.3524,73.4,-0.2276,-0.0131,0.2145,976.8319,0.153524,-347.840594,-347.832406,-347.831461,-347.87444,29.431,-1785.815940429,-1796.676238692,-1806.752150705,-1666.926830271 +gdb_65523,OC1(CC2NC12)C1CO1,3.34097,1.34196,1.1814,1.4173,70.9,-0.2418,0.0709,0.3127,1079.3051,0.147643,-439.008246,-439.000395,-438.999451,-439.040636,30.858,-1701.891004242,-1712.962145529,-1723.038057542,-1579.08247287 +gdb_97944,CCC#CCC1COC1,5.1263,0.56719,0.54329,1.9529,88.17,-0.2429,0.0512,0.2942,2097.2484,0.181407,-387.046639,-387.036356,-387.035412,-387.085256,35.273,-2010.9203614721,-2023.1323141211,-2034.987214149,-1872.5270165761 +gdb_120911,CCOC1CC2C(C)C12,3.02948,1.02832,0.9013,0.9812,86.76,-0.2415,0.0827,0.3242,1433.0137,0.204927,-388.259854,-388.250151,-388.249206,-388.294773,36.255,-2144.3720729931,-2158.72508635,-2171.765350879,-1990.287238043 +gdb_128846,COCCc1n[nH]nn1,6.01077,0.69683,0.66763,2.0255,70.8,-0.2586,-0.0272,0.2314,1660.9959,0.136803,-451.30118,-451.292397,-451.291453,-451.336693,29.854,-1576.230444465,-1585.826939602,-1595.30985561,-1461.3988075011 +gdb_114198,CC1C(CO)CC11CC1,2.59004,1.1568,0.96836,1.3337,85.85,-0.2578,0.0783,0.3361,1339.5034,0.204928,-388.26229,-388.252537,-388.251593,-388.296798,37.246,-2145.9006849171,-2160.2223228241,-2173.263214862,-1991.5579437681 +gdb_15624,CCC1=CCOC1=N,3.44386,1.7577,1.2744,2.8951,73.09,-0.2417,-0.0228,0.2188,977.1992,0.143267,-363.897892,-363.890221,-363.889277,-363.930059,28.372,-1673.1667797671,-1683.4623199301,-1692.945863447,-1559.6014559651 +gdb_119047,CCCC1(CC)CC1O,1.65002,1.31052,0.84006,1.2925,89.32,-0.2482,0.0769,0.3251,1522.3699,0.22698,-389.485007,-389.473899,-389.472954,-389.521297,41.202,-2285.3149869561,-2300.5634556561,-2314.789712195,-2118.7195050731 +gdb_104193,CCC1(C)CCC1(C)C,2.23194,1.21802,1.17677,0.0758,95.21,-0.2702,0.0754,0.3456,1332.9877,0.250638,-353.562371,-353.551634,-353.55069,-353.596955,42.409,-2470.194826081,-2487.4538336171,-2502.866709675,-2289.413875744 +gdb_72294,CC12CC=C3C4C(C14)C23,2.69622,2.33038,1.59018,1.2436,84.64,-0.1925,-0.0306,0.1619,890.3966,0.15958,-348.634802,-348.627959,-348.627015,-348.665256,29.594,-1889.507410116,-1902.101515746,-1912.770423764,-1759.6186946971 +gdb_117303,CCOC(=N)CC(N)=O,4.29728,0.72884,0.64973,4.3218,74.52,-0.2492,0.0179,0.2671,1730.8922,0.157801,-456.39391,-456.383456,-456.382511,-456.430886,36.287,-1794.9518439601,-1805.277504555,-1815.945785064,-1668.0274810571 +gdb_93351,OC1COC(=N)C1C=O,2.31336,1.72894,1.12507,2.8332,66.0,-0.2703,-0.0433,0.227,1053.6406,0.124564,-475.046662,-475.03865,-475.037706,-475.07963,29.616,-1589.6641571371,-1598.856536478,-1607.746456481,-1480.333264067 +gdb_27699,Cc1[nH]c(c(n1)N)C#N,2.98368,1.28934,0.90603,3.946,78.98,-0.2058,-0.015,0.1908,1222.6901,0.114177,-413.060045,-413.051323,-413.050379,-413.09428,31.337,-1561.934534427,-1569.7928296341,-1578.089753632,-1459.927926405 +gdb_74251,CC1=CC(C#N)N2CC12,3.26256,1.29916,1.07758,4.5716,78.34,-0.2417,-0.0068,0.2349,1138.7519,0.136615,-380.865899,-380.857894,-380.85695,-380.898471,30.255,-1737.314514801,-1747.401094467,-1756.884010475,-1621.509611378 +gdb_25274,c1cn2c(n1)OCC2=O,3.33698,1.81202,1.18315,1.0217,65.11,-0.2341,-0.0444,0.1897,937.9001,0.09225,-452.805383,-452.799071,-452.798126,-452.836273,24.039,-1426.6737144591,-1434.267200868,-1441.377505347,-1336.043217098 +gdb_6498,CC(C)CC1(CC1)C,3.30269,1.23795,1.09358,0.0583,85.22,-0.2591,0.0794,0.3385,1248.1553,0.221944,-314.270249,-314.260353,-314.259409,-314.304856,37.472,-2191.076312845,-2206.1967697091,-2219.831285261,-2032.807875392 +gdb_22332,CC1=CC(O)C(C1)=NO,3.15804,1.14614,0.89753,2.2703,78.65,-0.2418,-0.004,0.2378,1297.7382,0.14611,-439.056048,-439.046856,-439.045912,-439.089922,34.274,-1731.8871894601,-1742.116841178,-1752.192753191,-1610.0098814441 +gdb_112209,OCC1NC(=O)C11CC1,2.52784,1.29936,0.96959,4.152,73.66,-0.245,0.0341,0.2791,1226.7161,0.146896,-439.085981,-439.076879,-439.075935,-439.12037,33.12,-1750.670416357,-1760.9565438851,-1771.032455898,-1629.116275476 +gdb_73569,CC12CCOC1C1OC21,2.19233,2.08991,1.55755,2.2396,73.2,-0.2313,0.0762,0.3075,952.247,0.160085,-422.990499,-422.982979,-422.982034,-423.022102,30.123,-1839.3587733631,-1851.526800382,-1862.195080891,-1709.679018441 +gdb_55999,[O-]C(=O)CN1CCC1=[NH2+],2.82253,1.57375,1.32423,2.6084,67.55,-0.2403,0.0124,0.2527,1001.9575,0.137329,-455.168287,-455.160569,-455.159624,-455.200578,29.837,-1653.7140007671,-1663.979420498,-1673.461708997,-1537.220719971 +gdb_122862,COCCOC(=N)CO,4.19402,0.62302,0.56885,1.7894,74.57,-0.2558,0.0329,0.2887,1962.0618,0.168674,-477.407569,-477.396915,-477.395971,-477.44487,36.472,-1815.4513079721,-1826.540019511,-1837.801923534,-1682.097487855 +gdb_8895,CNC(C)C(=O)OC,4.36588,1.13095,1.02721,1.6664,69.01,-0.2157,0.0156,0.2312,1226.5163,0.16346,-402.221682,-402.211754,-402.21081,-402.257007,34.002,-1739.3294462,-1749.985176529,-1760.654712056,-1614.118810376 +gdb_74016,CC1=C2CCC2C2CC12,2.32002,1.89691,1.2266,0.2438,89.79,-0.2087,0.0254,0.2341,1089.7154,0.184112,-349.93241,-349.924538,-349.923593,-349.96438,31.913,-2075.916488674,-2089.6419930311,-2101.49626555,-1933.6081151271 +gdb_28565,CC1=CC=C(N1)C1CO1,5.19753,0.92614,0.83303,3.1023,82.71,-0.1918,0.0313,0.2231,1395.1715,0.148021,-401.966976,-401.958377,-401.957433,-402.001043,31.549,-1812.669560575,-1823.271952639,-1833.347864652,-1691.169385468 +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_74356,CC1=CC(CC=O)CC1,3.11703,0.90264,0.73583,2.9954,86.93,-0.2348,-0.0186,0.2162,1564.73,0.181419,-387.124157,-387.114625,-387.113681,-387.159534,34.556,-2059.5636041341,-2072.2468160421,-2084.10171607,-1919.1371300781 +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_91056,CC1CC2C3OC3C2=C1,3.94914,1.23679,1.14412,1.5194,81.69,-0.2355,0.0029,0.2384,1136.8586,0.159865,-385.833778,-385.826262,-385.825318,-385.865603,30.186,-1877.690788137,-1889.8619527011,-1900.530860719,-1748.4063638851 +gdb_53852,CC(=O)C(=O)NCC#C,3.70034,0.82876,0.72417,0.8743,73.55,-0.245,-0.0656,0.1794,1538.3629,0.120914,-437.899113,-437.889095,-437.888151,-437.935727,34.369,-1633.7516844591,-1641.685908255,-1650.575828258,-1526.964712875 +gdb_5050,c1cccc(=O)cc1,3.75145,2.02296,1.31425,4.2873,76.51,-0.235,-0.0798,0.1552,871.8825,0.110156,-345.450882,-345.444584,-345.44364,-345.481585,23.994,-1541.953392849,-1550.4454721461,-1558.150027648,-1447.8339454481 +gdb_20788,CCc1c(cn[nH]1)C,2.98284,1.83192,1.24592,2.6511,74.18,-0.2217,0.0286,0.2503,1011.1854,0.155059,-344.021319,-344.01288,-344.011936,-344.055037,30.104,-1738.3473946151,-1749.0495606101,-1759.126100132,-1619.0177731391 +gdb_14270,C1C2CC=CCC1O2,2.94426,2.65226,1.80222,1.5339,72.07,-0.2355,0.0304,0.266,794.3698,0.156672,-347.803174,-347.796788,-347.795843,-347.833309,26.122,-1762.3345536491,-1774.3256231301,-1784.401535143,-1641.116757592 +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_87892,CC1OC11CC=C(C)C1,4.11125,0.99512,0.89625,1.7756,85.48,-0.2323,0.0304,0.2626,1392.2932,0.181223,-387.101951,-387.09276,-387.091816,-387.135981,34.829,-2045.62913928,-2058.526331757,-2070.381231785,-1904.357410601 +gdb_33574,C#CC1(COCO1)C#N,2.17729,1.6471,1.19794,3.0223,67.92,-0.2862,-0.0186,0.2676,1041.3722,0.099678,-436.641325,-436.633074,-436.63213,-436.6749,29.532,-1472.3300142811,-1479.5959409921,-1487.2998689851,-1377.007004618 +gdb_92946,NC1CC=CC1(N)C#N,2.25285,1.57006,1.32141,4.8603,77.06,-0.2471,-0.0075,0.2395,1056.7927,0.149259,-398.135772,-398.126977,-398.126033,-398.168836,33.592,-1757.7154599,-1768.1942326911,-1778.270144704,-1635.2257031 +gdb_60860,CC1(CCC1)C(O)C=O,2.82168,1.12771,1.09119,2.2821,78.72,-0.2671,-0.0365,0.2306,1242.6911,0.18054,-424.227598,-424.218052,-424.217108,-424.261818,35.936,-1987.7979098401,-2000.4717091131,-2012.326609141,-1846.3893841991 +gdb_115294,COC1OCC(C)=C1C,2.71851,1.24653,0.9369,1.1667,83.11,-0.2349,0.0223,0.2573,1331.2973,0.180432,-424.241756,-424.231607,-424.230663,-424.276935,36.08,-1996.6821822621,-2008.977593608,-2020.832493636,-1855.875437752 +gdb_56168,CC(=O)OCC1(C)CO1,3.64319,0.8395,0.7838,1.7736,72.99,-0.2704,0.0141,0.2845,1522.5725,0.155683,-460.184102,-460.173927,-460.172983,-460.221084,35.186,-1824.1705455271,-1834.671908642,-1845.34081666,-1697.6101378441 +gdb_6972,CC1C=CCC1(C)O,2.41362,2.27739,1.59059,1.2166,75.34,-0.2359,0.0254,0.2612,918.299,0.176418,-349.021779,-349.013416,-349.012472,-349.053783,33.013,-1899.16853868,-1911.6961283561,-1922.958659888,-1765.7525951721 +gdb_90466,CC1OC2C(O1)C2C#N,2.93196,1.41936,1.24404,4.159,69.12,-0.254,0.0236,0.2776,1047.9563,0.124001,-437.878758,-437.870774,-437.86983,-437.911731,29.461,-1620.9787387641,-1630.189315866,-1639.079235869,-1511.907006911 +gdb_55631,CC(=O)CC(C)(C)C#N,2.82301,1.00539,0.89392,3.2101,79.68,-0.2619,-0.0309,0.231,1387.5549,0.167194,-403.196281,-403.185525,-403.184581,-403.232889,38.164,-1956.2178919061,-1967.243852545,-1978.505756568,-1822.941255396 +gdb_66304,OC1(CNCC1=O)C=O,2.41028,1.50735,1.24381,3.4062,66.88,-0.232,-0.0604,0.1717,1045.6283,0.123288,-475.036957,-475.028514,-475.02757,-475.070331,31.093,-1583.574182292,-1592.496105254,-1601.3860252571,-1474.4980578761 +gdb_27080,c1c[nH]c(c1OC=O)N,3.2866,1.13099,0.86848,4.6025,70.05,-0.2001,0.0049,0.205,1255.1123,0.113092,-453.988829,-453.980272,-453.979328,-454.022822,30.579,-1541.4451105591,-1549.406944751,-1557.703868749,-1439.390811853 +gdb_73286,OC12COC1CCOC2,2.37362,1.73578,1.34216,1.0166,70.32,-0.2398,0.0715,0.3114,1018.156,0.160737,-460.142903,-460.135118,-460.134173,-460.174948,30.795,-1798.3178022361,-1810.318911861,-1820.98719237,-1668.65938262 +gdb_87670,OC1CC11NC(=O)C=C1,3.37083,1.26645,1.04325,5.7409,74.39,-0.2309,-0.0294,0.2016,1129.8467,0.124713,-437.908177,-437.900385,-437.899441,-437.940359,30.349,-1639.4394260351,-1648.770484865,-1657.660404868,-1529.871334563 +gdb_122530,CCOCC1CC1CO,4.79527,0.57048,0.54342,2.1223,84.71,-0.2485,0.0766,0.325,2105.632,0.203612,-425.396884,-425.385921,-425.384977,-425.434272,38.49,-2093.6837785001,-2107.2455030081,-2120.286395046,-1940.892239599 +gdb_89122,CN1CC1CCOC=O,5.02682,0.60533,0.5721,3.1969,78.27,-0.2358,0.0067,0.2425,1908.2479,0.169261,-440.269387,-440.259522,-440.258578,-440.30572,34.522,-1865.416712097,-1877.0011557461,-1888.263059769,-1731.71148694 +gdb_125467,Cc1nc2c(o1)cn[nH]2,5.48348,1.30896,1.0637,1.8244,70.7,-0.2266,-0.0155,0.2111,1060.0776,0.104039,-432.894633,-432.887726,-432.886782,-432.926121,25.879,-1470.407954214,-1478.516625512,-1486.220553505,-1373.415143102 +gdb_86574,CC1CC([NH+]1C)C([O-])=O,2.99905,1.13118,0.97145,5.3035,75.55,-0.2389,0.0166,0.2555,1282.915,0.170398,-440.306196,-440.296891,-440.295947,-440.34044,34.279,-1888.5146908781,-1900.4505395671,-1911.71244359,-1753.4985994201 +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_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_30715,Cc1coc(c1N)CO,2.92382,1.27224,0.92699,2.0253,76.48,-0.1888,0.0229,0.2117,1256.0047,0.147773,-439.109345,-439.100084,-439.09914,-439.143339,34.144,-1765.3315366331,-1775.51789023,-1785.593802243,-1643.5295296971 +gdb_102177,CCC(CC#C)N1CC1,2.39154,1.16845,0.84376,0.9267,88.46,-0.232,0.0524,0.2844,1423.4641,0.191985,-367.149891,-367.139691,-367.138746,-367.185193,37.962,-2063.4409822451,-2076.5935708851,-2089.040839409,-1916.2298808811 +gdb_133551,FC(F)(F)C12CC(C1)N2,2.98997,1.31341,1.31009,2.633,58.11,-0.2539,0.0798,0.3337,1001.8131,0.110311,-548.244591,-548.237223,-548.236279,-548.277304,27.828,-1423.8442763781,-1432.552218771,-1440.849142769,-1321.300520652 +gdb_41898,C1CC2CCC1COC2,2.04383,1.89681,1.66491,1.1808,83.14,-0.2445,0.0663,0.3107,1015.1547,0.211055,-388.311646,-388.303968,-388.303024,-388.344016,31.301,-2176.8720191211,-2192.4957382031,-2205.536630241,-2021.1876637301 +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_37122,C1C23COCC12C1NC31,3.76451,1.56836,1.48496,2.2876,73.77,-0.2049,0.0625,0.2674,933.7441,0.150001,-401.850307,-401.843666,-401.842722,-401.880877,27.933,-1739.4587130541,-1751.28976774,-1761.365679753,-1615.764138974 +gdb_89624,NC(=O)C12CC(O)C1O2,4.06713,1.12638,0.96448,2.5488,65.39,-0.2567,0.002,0.2587,1182.607,0.123489,-475.015155,-475.006737,-475.005793,-475.048354,31.678,-1569.893231074,-1578.830841761,-1587.720761764,-1460.707292583 +gdb_122898,CCCCCC(O)C#N,4.90737,0.50796,0.47549,3.576,84.37,-0.2993,0.013,0.3123,2304.6567,0.192312,-404.369516,-404.358463,-404.357519,-404.406848,38.715,-2064.581793607,-2077.1984895611,-2089.646385594,-1918.3885118411 +gdb_3071,CCOCC1CC1,8.95943,1.08017,1.02678,0.8347,69.17,-0.2477,0.0925,0.3402,1192.5602,0.17062,-310.900102,-310.891764,-310.890819,-310.93337,29.383,-1726.663177035,-1738.317274183,-1748.98680971,-1603.167523308 +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_88741,CN1CC1C1CC1C=O,3.54825,0.89121,0.77044,3.0179,82.59,-0.2307,-0.02,0.2107,1495.9045,0.169431,-403.108027,-403.098714,-403.09777,-403.143031,34.096,-1900.83771262,-1912.769168746,-1924.031072769,-1766.554551674 +gdb_46422,O=C1NCC1NCC#C,3.20149,1.00746,0.8975,3.674,75.0,-0.2338,0.0259,0.2597,1319.2086,0.135619,-417.973314,-417.964265,-417.963321,-418.007908,32.686,-1668.042541273,-1677.4733740341,-1686.956290042,-1553.250437376 +gdb_105013,COC1(CC1)C(N)C#N,2.22089,1.33309,1.13432,3.8892,75.82,-0.2593,0.0299,0.2892,1190.4228,0.158149,-419.18073,-419.170874,-419.16993,-419.215675,35.724,-1797.8553281031,-1808.5568665891,-1819.225774607,-1669.912518093 +gdb_19368,COC12CC1N1CC21,4.4111,1.69959,1.52516,2.3806,67.76,-0.2205,0.0696,0.29,884.2778,0.141355,-363.75257,-363.745267,-363.744323,-363.784085,28.045,-1581.975916869,-1592.502380344,-1601.985923861,-1468.001457199 +gdb_113724,CCC1CN1C(C)C#N,3.29802,0.89239,0.78608,4.728,84.39,-0.2462,0.0321,0.2783,1527.2141,0.181049,-383.258202,-383.248037,-383.247093,-383.293792,36.647,-1982.8029382,-1995.0883094021,-2006.94320943,-1842.149933395 +gdb_119681,CCCC12CC3CN1C23,4.21384,0.94711,0.92455,1.529,86.05,-0.231,0.09,0.321,1407.8741,0.19497,-367.155097,-367.146553,-367.145609,-367.188719,33.125,-2066.7077940991,-2080.8995376431,-2093.347433676,-1918.4424776151 +gdb_132780,c1c(c(c(cn1)F)O)N,2.35932,1.8284,1.03106,2.7644,68.57,-0.2128,-0.0051,0.2077,1047.7733,0.102016,-478.024902,-478.017372,-478.016428,-478.056559,29.31,-1467.521412814,-1475.239146005,-1482.943073998,-1370.773957721 +gdb_56820,CC1C(C)C1C(N)C#N,2.25007,1.24733,0.93235,4.8202,82.88,-0.255,0.0242,0.2792,1328.6924,0.18197,-383.265583,-383.255191,-383.254247,-383.301038,37.694,-1987.4345821291,-1999.5775087881,-2011.432408816,-1846.6968636091 +gdb_10863,CC1COC(C)CO1,3.50524,1.64453,1.41836,0.1834,71.07,-0.2314,0.0894,0.3208,982.5417,0.177483,-386.147848,-386.1397,-386.138755,-386.179937,31.234,-1841.6021180381,-1854.26399464,-1865.525898663,-1707.983489123 +gdb_111525,CCN1C2CC3(CN3)C12,3.35651,1.17177,1.07067,2.0723,83.4,-0.2238,0.0741,0.298,1239.1337,0.182835,-383.192149,-383.18354,-383.182596,-383.2256,33.384,-1941.354086223,-1954.6158614291,-1966.470761457,-1799.358839667 +gdb_102977,OCC(COC=O)C=O,3.5106,0.73577,0.65456,2.6039,66.97,-0.2698,-0.0501,0.2197,1645.3618,0.132977,-496.118197,-496.108352,-496.107408,-496.154824,33.168,-1646.4813320331,-1655.4120401211,-1664.8949561291,-1532.813096755 +gdb_4974,Cc1c(nccn1)N,3.26876,2.39955,1.39722,2.0492,72.0,-0.2189,-0.0295,0.1894,852.2672,0.121162,-358.907908,-358.900913,-358.899969,-358.938745,26.93,-1518.919419986,-1527.861423236,-1536.158974743,-1417.53028082 +gdb_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_18439,CC1OC2C(C#N)C12,3.12217,2.07532,1.59013,4.7101,65.19,-0.2583,0.0259,0.2843,831.5146,0.118761,-362.632887,-362.625716,-362.624772,-362.664212,26.746,-1507.216377136,-1516.048566311,-1524.346117818,-1406.493652528 +gdb_39390,C1C2CCCC3CC12C3,2.25963,2.03185,1.36814,0.2972,88.76,-0.2467,0.082,0.3287,1045.4446,0.209787,-351.126529,-351.119082,-351.118137,-351.157765,32.007,-2197.385288331,-2213.1545895011,-2226.19485403,-2041.245361406 +gdb_72052,CC12NC3CC1C23C#N,2.47455,1.65022,1.2768,3.2497,78.94,-0.2334,0.0103,0.2437,1033.4409,0.13742,-380.82427,-380.816624,-380.81568,-380.856313,29.66,-1711.19194264,-1721.5037980371,-1730.986714045,-1595.055086956 +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_44004,O=C1CC23CC2(CN3)O1,3.60011,1.4701,1.39717,2.7005,67.23,-0.2245,0.0002,0.2247,953.1194,0.125711,-437.857018,-437.850207,-437.849263,-437.888135,27.533,-1607.3366931041,-1617.2833382631,-1626.173258266,-1497.100304547 +gdb_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_129998,C1c2c(nn[nH]2)N=C1N,5.23101,1.28895,1.04152,7.4727,70.54,-0.2043,-0.0113,0.193,1058.344,0.104547,-429.047332,-429.040521,-429.039576,-429.078316,26.695,-1405.352841166,-1413.521125819,-1421.224426303,-1307.683575352 +gdb_101569,CCC(=O)OC(C)CO,3.30445,0.82356,0.73072,1.3147,76.03,-0.2712,0.0135,0.2847,1635.1819,0.179529,-461.407897,-461.396948,-461.396003,-461.445661,38.11,-1964.2613022681,-1976.054078905,-1987.908351424,-1824.820644851 +gdb_37140,C1CC23OC2(C1)C1OC31,3.27255,1.68028,1.63176,0.6089,69.5,-0.2525,0.0618,0.3143,898.2969,0.13728,-421.756867,-421.750277,-421.749333,-421.787544,27.171,-1693.0952105891,-1704.06971549,-1713.552631498,-1576.2053441051 +gdb_12547,OC1CCOC=NC1,3.44778,1.81498,1.25841,1.3402,65.61,-0.2405,0.0171,0.2576,939.4428,0.143631,-400.998665,-400.991119,-400.990174,-401.030624,28.195,-1599.7268914611,-1610.10024274,-1619.583158748,-1485.775022115 +gdb_79288,CC1C2C3C(O)C1CN23,2.30995,1.9583,1.53152,1.2331,76.25,-0.2371,0.0636,0.3007,968.8863,0.173622,-403.1381,-403.130433,-403.129488,-403.16986,30.898,-1919.7087907771,-1932.673126717,-1943.934403231,-1783.3899906351 +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_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_79929,CC1C2C=C(C)CC12C,2.37488,1.39396,1.16076,0.2764,92.04,-0.2129,0.0282,0.2411,1235.1788,0.205201,-351.17286,-351.163396,-351.162452,-351.206281,36.901,-2226.4584078101,-2240.9620233271,-2254.002915365,-2071.68958805 +gdb_114776,CCC1OC2CN3C2C13,3.506,1.32428,1.2527,0.6109,77.37,-0.2297,0.0796,0.3093,1102.9345,0.17252,-403.102237,-403.094569,-403.093625,-403.134459,30.44,-1897.2044355101,-1910.168143941,-1921.430047964,-1761.175544526 +gdb_68130,OC12CC(C1)(C=C2)C#C,4.06508,1.23004,1.10674,1.3963,79.82,-0.2359,0.0031,0.239,1105.9092,0.134753,-384.620045,-384.612176,-384.611231,-384.651814,32.201,-1743.9140269541,-1754.086575353,-1763.568863852,-1627.96542397 +gdb_25917,c1cn(cc1O)C(=O)N,4.29914,1.0841,0.87106,4.311,70.75,-0.2024,-0.0096,0.1928,1240.9865,0.113626,-454.009747,-454.001576,-454.000631,-454.04255,30.947,-1554.571343821,-1562.775396487,-1571.071692976,-1451.770309405 +gdb_32508,c1c(c(c[nH]1)C#N)CO,2.20178,1.49835,0.89657,4.958,74.57,-0.2297,-0.0055,0.2242,1208.3078,0.114153,-416.856936,-416.848536,-416.847592,-416.890847,30.15,-1595.3569187851,-1603.4178993991,-1611.714823397,-1493.5071880131 +gdb_32470,CN=c1[nH]c(co1)CO,6.15171,0.83709,0.74889,2.4311,74.52,-0.189,0.0272,0.2161,1487.0519,0.134951,-455.152152,-455.142613,-455.141669,-455.187586,33.139,-1643.589143052,-1652.711868894,-1662.194784902,-1529.068123043 +gdb_55746,NC(=O)CC12CC(C1)C2,3.94311,1.03979,0.95413,3.4617,79.91,-0.2444,0.0325,0.2769,1292.0314,0.171245,-403.138883,-403.12998,-403.129036,-403.174389,33.315,-1920.200130324,-1932.38886514,-1943.650769163,-1786.231978896 +gdb_91121,CC1CC2C3CCC2C13,3.50992,1.36875,1.28092,0.0626,88.52,-0.2726,0.0927,0.3653,1123.5488,0.20984,-351.168366,-351.160936,-351.159992,-351.199761,31.343,-2223.638382364,-2239.4183511871,-2252.459243225,-2067.5982293701 +gdb_119754,CCNC1=CC(=N)OC1,4.75178,0.8079,0.70022,5.7974,85.06,-0.2061,0.0046,0.2107,1608.529,0.159993,-419.237437,-419.228332,-419.227388,-419.271835,33.361,-1833.439480966,-1844.6122787111,-1855.281186729,-1705.1534235331 +gdb_38757,C1C2CCC3OC1C2O3,2.38241,2.29801,1.81541,1.5716,72.28,-0.2481,0.0761,0.3242,866.1347,0.16369,-423.036359,-423.03009,-423.029146,-423.066667,26.858,-1868.1363361031,-1881.089376881,-1891.7582848991,-1737.6439570261 +gdb_109881,COC1C(O)C2OC12C,2.39601,1.55421,1.1104,2.4224,71.78,-0.2351,0.0771,0.3122,1147.5116,0.156867,-460.11429,-460.105038,-460.104093,-460.148049,34.245,-1780.3628872191,-1791.443441141,-1802.11172165,-1651.7800180291 +gdb_114531,CCC1CC2CC(C2)C1,3.36219,1.09349,0.98592,0.0861,91.85,-0.2712,0.0796,0.3508,1358.9496,0.232216,-352.365832,-352.357279,-352.356334,-352.398799,34.794,-2347.2074546441,-2364.0598363481,-2378.286092887,-2178.7827840261 +gdb_87359,OC1CC1(OC=N)C=O,2.15409,1.33001,0.94756,2.5709,69.12,-0.2579,-0.0453,0.2126,1229.683,0.120755,-475.000513,-474.991196,-474.990252,-475.035242,32.871,-1560.7052442961,-1569.078724392,-1577.9686443951,-1452.479394575 +gdb_123790,c1c(cn[nH]1)NC2CC2,5.00552,0.94341,0.8476,2.659,78.59,-0.1838,0.0315,0.2153,1357.8376,0.149819,-398.116637,-398.108358,-398.107413,-398.150452,31.136,-1745.7080751851,-1756.5106426201,-1766.585927124,-1623.689577644 +gdb_66305,OC1(COCC1=O)C=O,2.41438,1.52905,1.26322,2.5805,63.15,-0.2493,-0.0659,0.1834,1021.2929,0.110653,-494.915211,-494.906988,-494.906044,-494.948282,30.004,-1519.4484100731,-1527.6198322711,-1535.916756269,-1416.919714563 +gdb_32312,COc1c(=O)occn1,2.8008,1.61753,1.03202,3.4688,69.03,-0.2351,-0.0611,0.174,1080.7829,0.101239,-473.864863,-473.857221,-473.856277,-473.897329,27.734,-1475.9262683601,-1483.573720543,-1491.277648536,-1379.6513275441 +gdb_50031,O=CN1CC11COC1=O,3.18438,1.27367,1.05728,4.1983,64.39,-0.2727,-0.0303,0.2424,1098.1867,0.100142,-473.82791,-473.820098,-473.819154,-473.860895,27.655,-1452.737928283,-1460.278703936,-1467.982631929,-1356.7886646381 +gdb_103464,CC12OCC1C2(O)CO,2.66838,1.35334,1.1365,1.5916,71.34,-0.238,0.0578,0.2959,1144.542,0.157478,-460.113649,-460.104501,-460.103557,-460.147155,34.682,-1779.9606539501,-1791.1064688081,-1801.775376826,-1651.2190249831 +gdb_22708,OCC12CC(C1)C2=NO,2.20211,1.48858,1.06131,1.625,76.47,-0.2426,0.0288,0.2713,1167.2707,0.147171,-438.978593,-438.969982,-438.969038,-439.012046,32.573,-1683.2834798651,-1693.8777143121,-1703.953626325,-1561.14199056 +gdb_49751,C1=CN(C(=O)C1=O)C=O,3.61859,1.31864,0.96646,2.5704,65.12,-0.2645,-0.1164,0.1481,1089.1586,0.077524,-472.6921,-472.684784,-472.68384,-472.724282,26.167,-1367.858550907,-1373.933465536,-1380.451401519,-1284.7763593071 +gdb_13392,CCCC1CCC=C1,5.52849,0.97673,0.8798,0.1431,84.42,-0.2336,0.0293,0.2628,1391.9968,0.201133,-313.092717,-313.083972,-313.083027,-313.126532,32.49,-2080.016004971,-2094.0816192061,-2106.529515239,-1934.621542162 +gdb_128281,CNC1=NC=NOC1=N,2.83601,1.55214,1.00945,3.2763,74.55,-0.234,-0.0557,0.1783,1114.1558,0.113721,-450.119601,-450.111381,-450.110437,-450.153666,29.18,-1462.630607668,-1470.803284884,-1479.100208882,-1360.261299444 +gdb_57226,CC(C)(C#CC#C)C#N,3.02026,0.8161,0.74726,3.7894,91.7,-0.2598,-0.0331,0.2268,1552.1933,0.121071,-363.575109,-363.565203,-363.564259,-363.609897,35.751,-1703.787963949,-1711.793723771,-1720.683643774,-1596.367208275 +gdb_111489,CC1CC2CC2C1CO,2.55745,1.34365,1.08874,1.1482,84.19,-0.2597,0.0746,0.3343,1222.4562,0.207384,-388.286351,-388.277355,-388.276411,-388.319556,35.581,-2160.9991789661,-2175.7958411861,-2188.836733224,-2005.83879359 +gdb_97115,CN=C1CCN1C(=O)N,2.20368,1.57313,0.93679,4.5512,78.39,-0.2361,0.0062,0.2423,1231.5601,0.147642,-435.2975,-435.288098,-435.287154,-435.332316,33.651,-1722.525382689,-1732.622630008,-1742.698542021,-1600.878997985 +gdb_130786,c1nc(c(=O)on1)C#N,3.26777,1.55382,1.05308,3.58,63.68,-0.2997,-0.1532,0.1466,990.9384,0.054026,-467.59237,-467.585483,-467.584539,-467.624276,24.254,-1144.744588412,-1149.3109714051,-1154.642915378,-1074.4999759341 +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_83424,CC1C2OCC12C1CC1,3.01331,1.21205,1.05884,1.8027,82.77,-0.2259,0.0746,0.3006,1241.9962,0.182299,-387.031298,-387.022586,-387.021642,-387.065027,33.472,-2001.293745903,-2014.491515191,-2026.346415219,-1859.833137015 +gdb_85850,CC1(C)CC(O)C1(C)C,2.03,1.38396,1.27708,1.483,87.69,-0.2484,0.0674,0.3158,1230.3348,0.226415,-389.493347,-389.482688,-389.481744,-389.527462,42.068,-2290.5484120161,-2306.0786322571,-2320.305516305,-2122.5880980581 +gdb_133345,c1c(c(noc1=O)F)N,3.23181,1.41336,0.98352,6.7551,62.03,-0.2504,-0.0705,0.1798,1061.1257,0.076463,-513.915506,-513.90802,-513.907075,-513.947486,28.041,-1262.5412054011,-1268.508815991,-1275.026124465,-1179.111373815 +gdb_14618,C#CCCCNC=O,6.64531,0.69944,0.68583,3.4309,72.4,-0.2539,0.0274,0.2813,1602.263,0.140606,-363.8574,-363.84812,-363.847175,-363.893052,31.922,-1647.757685339,-1657.043563521,-1666.526479529,-1536.379230402 +gdb_106319,CCC12CC(O)C1C2C,2.71785,1.16841,1.00803,1.4458,86.32,-0.2417,0.0738,0.3155,1322.521,0.204792,-388.268785,-388.258876,-388.257932,-388.303181,37.719,-2149.976355872,-2164.2001023751,-2177.240994413,-1995.5633337151 +gdb_97163,CN=C1OCC2CCC12,3.11965,1.35306,1.07913,2.6707,81.57,-0.2399,0.0284,0.2683,1183.8889,0.172383,-403.156868,-403.148417,-403.147473,-403.190684,31.332,-1931.485879689,-1943.958248573,-1955.220152596,-1796.457238051 +gdb_64016,CC1(C)CC=CC1(C)O,1.88357,1.7901,1.46698,1.2011,85.93,-0.2422,0.0153,0.2575,1099.0746,0.204142,-388.309776,-388.300063,-388.299119,-388.342944,39.011,-2175.6985772911,-2190.0453155581,-2203.086207596,-2020.5149740821 +gdb_110394,CN1C2C3C(CO)C2C13,4.66002,0.98785,0.93743,1.3867,80.03,-0.2096,0.0728,0.2824,1316.9428,0.170373,-403.035151,-403.02678,-403.025836,-403.068139,32.329,-1855.107366736,-1867.62993634,-1878.891840363,-1719.559147646 +gdb_128055,CNC(=N)c1conn1,4.43923,1.04542,0.85063,0.5643,70.67,-0.23,-0.0565,0.1735,1285.8117,0.112342,-450.107253,-450.098501,-450.097557,-450.142607,30.032,-1454.882126536,-1462.720968964,-1471.017892962,-1353.321677413 +gdb_78853,CC1C2C3C4C(N14)C23O,2.70113,1.859,1.50957,1.693,73.32,-0.2159,0.0708,0.2867,939.5159,0.148242,-401.885463,-401.878236,-401.877292,-401.916634,29.812,-1761.5194194581,-1772.9827538701,-1783.058665883,-1638.2019782871 +gdb_32814,C[NH2+]CC1=C([O-])OC=N1,3.5291,0.74516,0.63574,0.4557,74.94,-0.2343,-0.0791,0.1552,1744.2469,0.13357,-455.17053,-455.160309,-455.159365,-455.208081,34.024,-1655.121503454,-1663.816268158,-1673.299184166,-1541.9289199981 +gdb_89276,CC1OC2(C)C=CCC12,2.22086,1.84885,1.33106,1.6982,82.68,-0.2335,0.0155,0.2491,1071.2868,0.182728,-387.099634,-387.091198,-387.090253,-387.1322,33.473,-2044.175200927,-2057.546162699,-2069.400435218,-1901.984799072 +gdb_25530,N=C1OC=C(OC=O)O1,5.74386,0.89869,0.81155,3.6369,59.9,-0.24,-0.0321,0.2079,1299.268,0.076182,-509.780821,-509.773255,-509.772311,-509.814379,26.484,-1286.8559241331,-1292.773334003,-1299.291269986,-1204.381161245 +gdb_63721,CC1(O)CC2(OC12)C#N,3.75486,1.1428,1.03659,4.991,70.87,-0.2804,-0.0039,0.2764,1160.2446,0.121891,-437.856455,-437.847928,-437.846984,-437.889306,32.211,-1606.9834055371,-1615.853245252,-1624.743165255,-1497.835117586 +gdb_96518,CC1OCCNCC1=O,2.20654,1.68213,1.10336,2.5294,75.27,-0.2234,-0.0185,0.2049,1143.0418,0.171789,-440.289937,-440.281146,-440.280202,-440.323903,33.306,-1878.3120220471,-1890.570410362,-1901.832314385,-1743.1214830871 +gdb_42223,N=C(C#N)N1C2CCC12,3.51517,1.18648,0.93915,5.7605,77.68,-0.2527,-0.0501,0.2026,1211.3128,0.124717,-396.888308,-396.880361,-396.879417,-396.92135,29.44,-1602.772192638,-1612.005987573,-1620.895907576,-1493.639592412 +gdb_15010,OCC1CCCCO1,4.0495,1.41484,1.12285,2.6143,71.13,-0.2542,0.0835,0.3378,1086.7798,0.179162,-386.15314,-386.145316,-386.144372,-386.185168,30.304,-1844.9228956661,-1857.788085184,-1869.050616716,-1711.265988702 +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_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_83488,CC1C2COC1C(=O)C2,2.80209,1.49255,1.43331,3.6619,74.46,-0.2272,-0.0186,0.2085,1019.7836,0.160808,-423.055828,-423.048189,-423.047245,-423.087724,30.236,-1880.3533088241,-1892.446662272,-1903.11557029,-1750.857414039 +gdb_26495,CC1(CC1)c2cc[nH]c2,3.50754,1.13466,1.05586,1.9079,85.2,-0.2004,0.0488,0.2492,1234.8203,0.172388,-366.039692,-366.031225,-366.030281,-366.073018,33.225,-1994.6327378681,-2007.0956941171,-2018.35759814,-1859.5526404921 +gdb_59223,CC(O)C1C2CC2C1=O,2.52212,1.43533,1.19351,2.367,75.42,-0.2409,-0.0135,0.2274,1123.1269,0.158337,-423.016549,-423.007792,-423.006848,-423.050143,33.327,-1855.7053828131,-1867.097181199,-1877.766089217,-1727.27499831 +gdb_74313,NC1=[NH+][C-](C=O)C(=N)N1,2.33895,1.50725,0.91754,9.5787,80.41,-0.1619,-0.0121,0.1498,1189.7873,0.113563,-450.148358,-450.139947,-450.139003,-450.181199,31.641,-1480.675883981,-1488.728706978,-1497.025630976,-1377.538504741 +gdb_17191,CC1C2OC1C21CC1,4.98336,1.58773,1.42176,1.8258,73.06,-0.2323,0.0885,0.3208,937.9651,0.153176,-347.712282,-347.705088,-347.704144,-347.743227,28.64,-1705.2990056211,-1716.78304783,-1726.859587352,-1584.589491854 +gdb_97564,CC(C#CCO)C(N)=O,3.04089,0.78181,0.66144,2.4619,77.83,-0.2419,0.0201,0.262,1675.7633,0.14544,-439.088467,-439.077749,-439.076805,-439.12625,37.051,-1752.2304037311,-1761.502476715,-1771.578388728,-1632.8060283961 +gdb_35780,C#CC1OCC2CC2O1,3.89997,1.24716,1.04645,1.959,74.36,-0.2557,0.0343,0.29,1140.5061,0.135746,-421.763853,-421.756104,-421.75516,-421.796087,30.244,-1697.4789884631,-1707.726210433,-1717.209126441,-1581.566153492 +gdb_115176,COC1COC(=O)C1O,2.46958,1.51695,1.12765,3.5734,64.5,-0.2606,0.0006,0.2612,1100.5585,0.135386,-496.124168,-496.115535,-496.11459,-496.157629,31.374,-1650.2281882721,-1659.9194372681,-1669.4017257671,-1534.5732595 +gdb_60429,CC(C)[NH2+]CCC([O-])=O,3.30285,0.76935,0.7334,6.3035,79.94,-0.2466,0.0297,0.2763,1655.5437,0.19344,-441.52871,-441.518423,-441.517478,-441.564913,37.3,-2027.8016085901,-2040.8983489291,-2053.345617453,-1880.6438454911 +gdb_40935,C1CC2(C1)CC=CCO2,3.2061,1.3721,1.22406,1.0517,83.14,-0.2389,0.0246,0.2634,1118.7533,0.184115,-387.09,-387.082091,-387.081147,-387.122196,31.829,-2038.129779221,-2051.8314382361,-2063.686338264,-1895.707199036 +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_124492,CC(C)c1c(nno1)N,2.57131,1.29731,1.05998,3.9024,75.33,-0.2265,-0.0288,0.1977,1207.6846,0.146589,-435.254318,-435.244868,-435.243924,-435.289358,33.721,-1695.428289051,-1705.495415938,-1715.571327951,-1573.9224663631 +gdb_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_122474,COCCC1OC1C#N,3.69923,0.7023,0.63069,4.1848,74.53,-0.2639,-0.0045,0.2593,1754.8212,0.145487,-439.058827,-439.049086,-439.048142,-439.094906,33.316,-1733.6310369711,-1743.5161862481,-1753.592098261,-1613.1373863 +gdb_5606,Cn1ccnc1CO,3.41635,1.92005,1.32848,2.6846,67.19,-0.2196,0.0174,0.237,912.7328,0.132303,-379.954128,-379.9464,-379.945456,-379.986314,27.969,-1559.851204547,-1569.221796444,-1578.112343956,-1452.675177383 +gdb_79307,CC1C2N3CC1C23C#C,3.98491,1.21835,1.13492,1.9879,84.65,-0.2339,0.0231,0.257,1137.6434,0.147377,-364.714691,-364.706754,-364.70581,-364.746859,31.351,-1791.034305273,-1802.052735804,-1812.128647817,-1668.598514247 +gdb_88398,CC1CC1C(C=O)C#C,2.0959,1.32586,0.89076,2.2575,82.82,-0.2484,-0.0299,0.2185,1324.8546,0.155805,-385.850013,-385.839968,-385.839024,-385.885834,35.911,-1887.8783967521,-1898.4625910551,-1909.131499073,-1761.1014984641 +gdb_126389,CCc1nc(n(n1)C)C,3.26149,1.10554,0.88243,2.9422,83.03,-0.2385,0.0178,0.2563,1391.2556,0.171021,-399.380601,-399.370626,-399.369682,-399.417125,34.456,-1911.005240947,-1922.5206586061,-1933.782562629,-1777.3157035151 +gdb_2033,OC1CC2(CO2)C1,7.37418,1.69002,1.60135,0.6604,57.07,-0.2567,0.0696,0.3262,782.2759,0.124334,-345.615042,-345.608376,-345.607431,-345.645545,25.253,-1411.7948485601,-1420.943302271,-1429.240853778,-1313.05003232 +gdb_124273,CC(=O)c1nccnn1,3.86689,1.31746,0.98859,2.5891,70.76,-0.2504,-0.0891,0.1613,1120.4782,0.100815,-432.88822,-432.880497,-432.879553,-432.921393,27.377,-1466.383738997,-1473.980362951,-1481.684290944,-1370.44828055 +gdb_66968,NC12C3OC(C13)C2C#N,2.63305,1.73901,1.30396,6.2244,68.54,-0.2404,0.0201,0.2605,965.2894,0.112904,-416.737493,-416.729946,-416.729002,-416.769554,28.852,-1520.405361298,-1529.001607089,-1537.298531087,-1417.394738876 +gdb_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_60789,CC(C=O)C(C)(C)C#N,2.37212,1.23587,1.04115,2.4444,79.31,-0.2658,-0.0462,0.2196,1239.7184,0.167333,-403.180187,-403.169519,-403.168575,-403.216078,38.071,-1946.1187620601,-1957.199943491,-1968.461847514,-1812.392201597 +gdb_93189,CC1COC(=N)C(=O)C1,2.85752,1.34299,0.94907,5.2295,74.88,-0.2531,-0.0626,0.1905,1221.6003,0.147667,-439.116515,-439.107931,-439.106987,-439.150504,31.785,-1769.830776163,-1780.441953353,-1790.517865366,-1648.025631682 +gdb_54844,CC(=O)C1C2CCCC12,2.91504,1.30929,1.20674,2.4592,82.87,-0.2355,-0.0086,0.2269,1165.4438,0.183363,-387.116958,-387.108057,-387.107112,-387.151453,33.115,-2055.0461668431,-2068.12533693,-2079.979609449,-1914.066229849 +gdb_107926,COC12CC3C1C2N3C,3.021,1.37433,1.23671,1.239,78.72,-0.1964,0.0901,0.2865,1114.5673,0.170126,-403.058782,-403.050299,-403.049355,-403.091827,32.598,-1869.9360319151,-1882.3883205111,-1893.650224534,-1734.4235808381 +gdb_116691,COC=NC1C(C)C1C,3.28915,0.7507,0.70235,2.6985,91.1,-0.2224,0.022,0.2444,1751.702,0.19131,-404.334189,-404.323197,-404.322253,-404.371446,38.158,-2042.413783164,-2055.068757167,-2067.5166532,-1896.173438223 +gdb_77997,CC1NC2(C#N)C(N)C12,2.92688,1.28382,1.05667,3.1068,79.31,-0.2271,0.0077,0.2348,1172.3839,0.148843,-398.090429,-398.081797,-398.080852,-398.123372,32.977,-1729.262319313,-1739.843376071,-1749.918660575,-1606.696633924 +gdb_80606,OC1C2CC(C1O)C2=O,2.94834,1.4714,1.27836,2.8225,67.63,-0.2404,-0.014,0.2263,1009.8625,0.136873,-458.957135,-458.949446,-458.948502,-458.989205,30.191,-1682.0893302381,-1692.3735752391,-1701.8564912471,-1565.8175601191 +gdb_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_50039,O=CC1CC11CCCO1,3.1713,1.06283,0.99492,3.6243,78.15,-0.2344,-0.0183,0.2161,1269.5099,0.158992,-423.030352,-423.021886,-423.020942,-423.064803,31.488,-1864.3668895401,-1875.941293045,-1886.610201063,-1736.4742802501 +gdb_57266,CC(O)(C#C)C1(O)CC1,2.21687,1.41858,1.31051,0.289,76.86,-0.2512,0.0355,0.2868,1113.107,0.154638,-422.969849,-422.959679,-422.958735,-423.004109,38.804,-1826.4007125131,-1836.9058406821,-1847.5747487,-1698.3882490041 +gdb_18757,CC1OC2CN(C)C12,3.3535,1.92994,1.47408,2.0048,72.22,-0.2119,0.0788,0.2906,924.2435,0.165123,-365.014517,-365.006696,-365.005751,-365.0464,29.677,-1746.0073969781,-1757.985916279,-1768.654824297,-1618.892898848 +gdb_38302,C1C2CC1C1CC2C=C1,2.82689,1.91174,1.89947,0.1097,84.26,-0.2273,0.0185,0.2458,891.2478,0.188362,-349.925407,-349.919372,-349.918428,-349.955217,27.872,-2071.5220431471,-2086.4002815371,-2098.255181565,-1927.8582501601 +gdb_59900,CC(O)CC(=O)CC#C,3.79057,0.79017,0.71131,3.9295,79.02,-0.2432,-0.015,0.2282,1614.5621,0.154756,-423.009661,-422.999063,-422.998119,-423.046253,37.787,-1851.3831008211,-1861.619655138,-1872.288563156,-1724.8339883001 +gdb_14989,COC1COCC=C1,4.61426,1.4141,1.15342,1.4421,70.6,-0.2432,0.0156,0.2588,1052.3156,0.154174,-384.926646,-384.91878,-384.917836,-384.959064,28.936,-1703.138492134,-1714.200220786,-1724.276760308,-1583.0972754521 +gdb_78067,OC1C2C(C=O)N2C1=N,2.10771,1.81544,1.65192,2.7926,67.44,-0.2532,-0.0731,0.18,919.536,0.112271,-453.897311,-453.889603,-453.888659,-453.929575,28.838,-1484.0167418971,-1492.5113312301,-1500.8082552281,-1380.8774801301 +gdb_132028,c1coc(c(c1=O)N)F,2.407,1.8482,1.04673,2.4893,65.19,-0.2142,-0.0389,0.1753,1019.8529,0.089697,-497.890255,-497.882945,-497.882001,-497.921932,27.895,-1395.3001469861,-1402.267379413,-1409.378311401,-1305.302806206 +gdb_26386,CC(C)Nc1ccco1,4.1173,0.92382,0.89868,1.4709,83.44,-0.1784,0.0398,0.2181,1408.057,0.170814,-403.178034,-403.168805,-403.167861,-403.213001,34.479,-1944.7677351831,-1956.7519020651,-1968.013806088,-1810.4613564041 +gdb_86664,CC1(C)C(O)CC1C=O,2.51515,1.17232,1.01886,3.2597,79.68,-0.2422,-0.023,0.2192,1268.981,0.179484,-424.229135,-424.218998,-424.218054,-424.264143,37.47,-1988.7623911731,-2001.065332627,-2012.920232655,-1847.848342624 +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_34023,C#CC12CC1OCCN2,3.11635,1.36059,1.1681,1.1883,78.61,-0.2159,0.0424,0.2583,1099.7855,0.148007,-401.881991,-401.873908,-401.872964,-401.914361,31.947,-1759.3407082101,-1770.266894918,-1780.342806931,-1636.77565033 +gdb_104297,CC1(CO)CCN2CC12,2.82113,1.3284,1.17362,1.1929,80.64,-0.2265,0.0679,0.2944,1162.1488,0.195135,-404.328972,-404.320046,-404.319102,-404.361982,35.115,-2039.1400687111,-2053.091476308,-2065.539372341,-1890.234693047 +gdb_6540,CC1(CC1)C(C)(C)C,2.57342,1.77311,1.54837,0.1178,84.12,-0.262,0.0775,0.3395,1029.1931,0.221507,-314.268767,-314.259018,-314.258074,-314.302225,38.391,-2190.1463445071,-2205.3590451941,-2218.993560746,-2031.1568992131 +gdb_19179,OC1C2C(O)C1C2O,3.75375,1.8129,1.44193,2.982,60.48,-0.2401,0.064,0.3041,863.9937,0.130822,-420.810333,-420.803222,-420.802278,-420.841065,28.584,-1493.8178049681,-1503.575569918,-1512.46611743,-1385.833546212 +gdb_27281,Cc1ccn2c1OCC2,3.04071,1.63294,1.0887,2.7224,79.87,-0.1767,0.0528,0.2295,1103.3571,0.149774,-401.982199,-401.974228,-401.973284,-402.01497,29.84,-1822.222130082,-1833.218597798,-1843.294509811,-1699.908703311 +gdb_123139,CCCCCCC(C)C,5.28518,0.42261,0.40435,0.0587,101.46,-0.2929,0.0861,0.379,2876.1336,0.273257,-354.78315,-354.770708,-354.769764,-354.822104,44.618,-2608.393015678,-2626.3592258571,-2642.958093925,-2416.9833178991 +gdb_128282,CNc1c(=O)oncn1,2.85409,1.55705,1.01382,4.6403,69.33,-0.2494,-0.0694,0.18,1095.0228,0.101581,-470.017732,-470.0097,-470.008756,-470.051444,28.19,-1410.977831842,-1418.379928006,-1426.083855999,-1315.124577074 +gdb_10932,CC12CC1C(C2)C#C,4.25936,1.4104,1.29162,0.8585,78.44,-0.2452,0.0537,0.2988,1016.7473,0.152766,-310.611789,-310.603874,-310.60293,-310.643681,30.792,-1778.914596447,-1789.9468321761,-1800.023371698,-1659.0553573751 +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_73596,CC12CCCN1C2C#N,2.33901,1.62301,1.32362,3.3978,79.6,-0.2484,0.0125,0.2609,1060.6903,0.160638,-382.079051,-382.070702,-382.069758,-382.111734,31.916,-1870.726693255,-1882.374515313,-1893.043423331,-1741.6204815591 +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_57795,CC(O)C#CC1COC1,4.47971,0.61288,0.58871,1.0008,81.73,-0.2529,0.027,0.2798,1911.8737,0.157594,-422.969535,-422.959577,-422.958633,-423.006274,34.739,-1826.2036746871,-1836.8418347641,-1847.510742782,-1699.746805989 +gdb_92959,OC1CC=CC11CCC1,2.74302,1.44978,1.20091,1.3855,83.75,-0.2405,0.0182,0.2587,1128.3579,0.183725,-387.088966,-387.080636,-387.079692,-387.121787,33.056,-2037.4809349151,-2050.9184126411,-2062.773312669,-1895.450547855 +gdb_131712,c1c(nnc(n1)CO)O,5.09536,1.04805,0.87814,2.8875,67.67,-0.2521,-0.0827,0.1694,1226.4617,0.101542,-470.015474,-470.007787,-470.006843,-470.048426,28.114,-1409.56091652,-1417.179503289,-1424.883431282,-1313.230754912 +gdb_96830,CC1(C=CC(=NC)O1)C,3.71466,1.04066,0.99272,3.52,87.56,-0.2287,-0.0274,0.2012,1327.0197,0.169216,-403.179072,-403.169612,-403.168668,-403.213047,35.317,-1945.419089525,-1957.258301828,-1968.520205851,-1810.490221818 +gdb_113159,CC1(NC1C[NH3+])C([O-])=O,3.27943,1.05134,0.93542,6.3804,71.9,-0.245,0.0204,0.2654,1297.6857,0.159605,-456.353885,-456.34434,-456.343396,-456.388424,34.837,-1769.835796235,-1780.7318625111,-1791.400770529,-1641.382193899 +gdb_111945,CCC1C=CC(=O)C1C,2.79701,1.21382,0.92676,3.5371,85.14,-0.2337,-0.0425,0.1912,1318.5239,0.182511,-387.136111,-387.126833,-387.125889,-387.170483,34.739,-2067.0648467201,-2079.9074459141,-2091.762345942,-1926.0077261191 +gdb_113439,CCC1NC11CN(C)C1,4.67473,0.80291,0.76031,1.0754,88.63,-0.2125,0.076,0.2885,1631.5678,0.205163,-384.422505,-384.412698,-384.411754,-384.457365,36.6,-2085.561929513,-2099.849054425,-2112.889946463,-1931.079881366 +gdb_80027,CN1C2C=CC1C21CO1,2.36669,2.0398,1.40191,1.4618,76.12,-0.2194,0.0074,0.2268,968.6053,0.147232,-401.855961,-401.848461,-401.847516,-401.887422,30.249,-1743.00664894,-1754.298673395,-1764.373957899,-1619.8711853791 +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_92680,CC1CN=C(C#N)N1C,2.84132,1.36091,1.02332,5.2538,79.99,-0.226,-0.0413,0.1847,1179.7397,0.148008,-398.153458,-398.144331,-398.143387,-398.187681,32.574,-1768.813584074,-1779.0840238771,-1789.15993589,-1647.051110205 +gdb_9906,CC1(CC1)OCCO,4.10977,1.0985,1.03827,2.2461,71.89,-0.2553,0.0822,0.3374,1226.8586,0.175242,-386.116345,-386.107165,-386.106221,-386.150672,33.736,-1821.8337020111,-1833.8479893251,-1845.110520857,-1689.619438238 +gdb_2129,CC1=CCCC1=O,3.80994,2.94052,1.7118,3.1894,64.18,-0.2347,-0.0368,0.198,728.6143,0.125279,-308.569129,-308.562215,-308.56127,-308.600271,24.789,-1519.659880606,-1528.653339594,-1536.950891101,-1421.5720662891 +gdb_85831,CC1NC(C)(C#N)C1C,2.40952,1.30808,1.11445,4.6703,82.91,-0.2448,0.0264,0.2712,1225.4827,0.181468,-383.276656,-383.266776,-383.265832,-383.310882,37.09,-1994.382989286,-2006.8472005531,-2018.702100581,-1852.874062205 +gdb_28915,c1cnc(c(c1N)O)O,2.41814,1.86137,1.0526,1.6105,72.39,-0.2032,0.0096,0.2128,1056.7708,0.114715,-454.019621,-454.011822,-454.010878,-454.051344,30.866,-1560.767367687,-1569.204853701,-1577.501777699,-1457.288623551 +gdb_1000,Cc1cncn1C,3.9276,3.21907,1.80917,4.0475,62.88,-0.211,0.0372,0.2483,697.1187,0.126618,-304.742823,-304.735902,-304.734958,-304.77362,24.648,-1467.779319013,-1476.767757929,-1485.065936945,-1369.114823925 +gdb_74103,CC1=CC(=O)C2CC2C1,2.3956,1.60104,1.07131,4.1959,83.67,-0.2297,-0.0385,0.1912,1155.5586,0.160432,-385.928439,-385.920377,-385.919433,-385.960936,31.422,-1937.0914175861,-1948.919962236,-1959.588870254,-1808.228679382 +gdb_80165,OC1C2OC(=N)C(=O)C12,2.51892,1.7302,1.41072,5.6385,64.13,-0.2555,-0.0665,0.189,935.9582,0.100744,-473.818025,-473.810577,-473.809633,-473.850098,28.042,-1446.535001818,-1454.304190747,-1462.0081187401,-1350.013449965 +gdb_15,COC,39.37691,10.04033,8.90353,1.1502,28.13,-0.2525,0.091,0.3435,187.1015,0.079534,-154.960361,-154.956045,-154.9551,-154.985747,12.934,-753.3873054,-758.67720627,-763.419291783,-701.566984671 +gdb_52626,CC#CC(C)(C)OC=N,2.79138,0.83614,0.7526,3.6518,87.52,-0.2517,0.0273,0.279,1629.4275,0.166586,-403.124974,-403.113737,-403.112793,-403.162919,38.89,-1911.4721076431,-1922.1962364531,-1933.458140476,-1779.0344506661 +gdb_50046,C1CCC2(C1)CN2C=O,3.54248,1.08597,0.97279,3.8534,80.6,-0.247,0.0016,0.2487,1273.4306,0.17195,-403.161853,-403.153365,-403.152421,-403.195909,31.805,-1934.614012054,-1947.063163105,-1958.325067128,-1799.735972576 +gdb_88709,CC1OC1C1CC1C#N,3.39301,0.99242,0.83765,5.1411,77.9,-0.2703,0.0238,0.2942,1379.5292,0.146547,-401.932515,-401.9235,-401.922555,-401.967166,32.634,-1791.0449729261,-1801.386321246,-1811.46160575,-1669.911263075 +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_19286,CCC1C2CC2C1C,2.95407,1.68817,1.30515,0.2469,81.26,-0.2487,0.0866,0.3352,1060.6312,0.200534,-313.048533,-313.039947,-313.039003,-313.081336,33.021,-2052.2901473151,-2066.455535481,-2078.904059023,-1906.2606453981 +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_71175,CC12CC3C1N3C2C#C,2.56953,1.67549,1.34867,2.0523,80.99,-0.2353,0.029,0.2642,1019.1341,0.146922,-364.714067,-364.706154,-364.70521,-364.746085,31.492,-1790.642739657,-1801.6762304041,-1811.752142417,-1668.1128222811 +gdb_35807,C#CC1OCC2CCC12,2.95607,1.46106,1.14424,1.6931,80.56,-0.2531,0.0361,0.2891,1106.2791,0.15998,-385.847518,-385.8395,-385.838556,-385.880618,31.089,-1886.312761797,-1898.168916843,-1908.837824861,-1757.82841152 +gdb_158,C1C=CCO1,8.03792,7.90647,4.19499,1.5715,43.73,-0.2303,0.0188,0.2491,336.0014,0.092218,-231.142581,-231.138099,-231.137155,-231.169932,15.461,-1060.035893484,-1066.999988366,-1072.92743838,-991.19439113 +gdb_72622,CC12CCC1(O)C2C#N,2.52643,1.44046,1.22546,4.0058,77.81,-0.2646,0.0254,0.29,1095.3223,0.146332,-401.940442,-401.931393,-401.930449,-401.973853,33.675,-1796.0192367691,-1806.3392497831,-1816.415161796,-1674.1074157581 +gdb_107716,OCC12CC3(O)C1NC23,3.6685,1.35813,1.13411,3.5604,71.94,-0.2369,0.0657,0.3025,1076.505,0.147723,-438.982706,-438.974678,-438.973733,-439.015465,31.348,-1685.8644243821,-1696.8244965761,-1706.89978108,-1563.287443831 +gdb_93985,CC1CCN(C=O)C1=O,2.92862,1.3391,0.95868,5.8973,74.34,-0.2455,-0.0302,0.2152,1213.8114,0.147815,-439.157427,-439.148673,-439.147729,-439.191218,31.592,-1795.503424371,-1806.007925031,-1816.0838370441,-1673.574033108 +gdb_103285,CCC1(O)C2CC(C)C12,2.44466,1.24579,1.09916,1.2971,85.69,-0.2398,0.0709,0.3107,1278.7117,0.204533,-388.261398,-388.25164,-388.250696,-388.295442,37.852,-2145.340946889,-2159.659447251,-2172.700339289,-1990.707041564 +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_2673,C(CO)C#CC#N,20.45613,0.83079,0.80639,4.9516,64.25,-0.2863,-0.0404,0.2459,1286.7502,0.08936,-323.359825,-323.352178,-323.351234,-323.392057,25.367,-1240.05818544,-1245.92539459,-1252.444585591,-1162.402691672 +gdb_122014,CCCOC(C)CCO,2.35406,0.68182,0.55367,1.799,86.88,-0.2457,0.0819,0.3276,2088.8581,0.225771,-426.625637,-426.613573,-426.612628,-426.664643,41.966,-2236.8857248631,-2251.53366745,-2265.759923989,-2071.738533752 +gdb_31746,COc1cc([nH]c1)CO,5.95656,0.82229,0.73858,2.2587,77.45,-0.1834,0.0407,0.224,1516.5051,0.14763,-439.099471,-439.090277,-439.089333,-439.133772,33.498,-1759.135512767,-1769.3639094671,-1779.43982148,-1637.5261510941 +gdb_31224,CCc1ccoc1CC,2.18941,1.31248,0.8986,0.636,86.34,-0.2069,0.0258,0.2327,1380.012,0.18234,-387.136783,-387.127199,-387.126255,-387.172317,34.952,-2067.486532768,-2080.1371142081,-2091.992014236,-1927.1585776251 +gdb_41525,C1CC2=CCOCC2=C1,3.45486,1.43187,1.05479,1.4767,87.02,-0.2067,-0.0096,0.1971,1140.6685,0.162039,-385.915593,-385.908125,-385.907181,-385.947731,29.32,-1929.0304369721,-1941.2317219681,-1951.900629986,-1799.942423037 +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_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_122007,CCCCC(C)CCO,4.5495,0.47953,0.45081,1.3188,93.94,-0.2609,0.081,0.3419,2525.6262,0.249968,-390.701202,-390.688946,-390.688002,-390.739877,43.372,-2420.6366752971,-2436.9418691531,-2452.354745211,-2242.166840607 +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_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_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_68600,CC12CC(CO1)C21CO1,2.37947,1.85244,1.49397,0.8877,75.02,-0.2318,0.0844,0.3162,979.0193,0.159108,-422.981774,-422.97398,-422.973036,-423.013591,31.09,-1833.883757338,-1845.879846891,-1856.548754909,-1704.3382893421 +gdb_66971,OC12C3CN(C13)C2C#C,2.64665,1.72249,1.2999,2.2095,74.04,-0.2236,0.0228,0.2464,984.4069,0.123489,-400.623288,-400.615723,-400.614779,-400.654983,30.212,-1597.344867297,-1606.818998179,-1615.708918182,-1487.7272026141 +gdb_4662,Cc1cc(co1)C=O,7.25282,1.22962,1.0583,3.6352,67.41,-0.2341,-0.047,0.187,1057.3679,0.106847,-382.589449,-382.582106,-382.581161,-382.621289,26.066,-1492.2295796891,-1500.0652845721,-1507.769212565,-1398.567586349 +gdb_84528,CC1N=CN2C(C#N)C12,2.3453,1.79164,1.45754,3.6866,72.83,-0.2632,-0.0257,0.2374,958.3619,0.125608,-396.920934,-396.913286,-396.912342,-396.953012,28.817,-1623.245301272,-1632.6667213981,-1641.556641401,-1513.50778237 +gdb_88144,OC1CC11CCOC1=N,2.55161,1.52868,1.13982,2.4646,73.57,-0.2503,0.0278,0.2781,1097.3521,0.148575,-439.090583,-439.082324,-439.08138,-439.12345,31.433,-1753.5582127751,-1764.3733303901,-1774.4492424031,-1631.049003196 +gdb_6278,CC(C)CC(O)C#N,3.75819,1.02515,0.96194,3.5656,72.41,-0.3003,0.0117,0.312,1285.6529,0.163365,-365.081232,-365.071514,-365.07057,-365.116239,34.494,-1787.8716599131,-1798.659794641,-1809.329330168,-1662.7174998991 +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_58630,CC(C)C1(CC1)C1OC1,2.07888,1.41527,1.1436,1.6828,85.0,-0.2591,0.0823,0.3413,1241.9602,0.204214,-388.259245,-388.249329,-388.248385,-388.294351,37.464,-2143.9899200121,-2158.2092739521,-2171.25016599,-1990.0224292451 +gdb_97196,CN=C1C=C(CCO1)N,3.5154,1.11822,0.8733,4.5446,87.88,-0.1981,-0.0011,0.197,1336.4484,0.16032,-419.233766,-419.224756,-419.223812,-419.267733,33.623,-1831.135895427,-1842.368306527,-1853.037214545,-1702.579381615 +gdb_63982,CC1(C)CC2OCOC12,2.96,1.44245,1.25966,1.3367,77.09,-0.2485,0.0754,0.3238,1098.0972,0.182743,-424.223589,-424.215071,-424.214127,-424.256396,33.215,-1985.2822262591,-1998.6011047841,-2010.4560048121,-1842.9870304011 +gdb_83978,CN1C2COCC2C1=O,2.5579,1.69017,1.24151,3.7875,72.89,-0.2432,0.0316,0.2747,1043.0415,0.149179,-439.112226,-439.10416,-439.103216,-439.145208,29.585,-1767.1393900621,-1778.075616914,-1788.151528927,-1644.702344018 +gdb_6962,CC1(O)CCOC1=N,2.64804,2.30359,1.67624,2.4864,64.73,-0.2668,0.021,0.2879,842.0618,0.142529,-401.026224,-401.018458,-401.017514,-401.057913,29.66,-1617.0204119921,-1627.255711291,-1636.739254808,-1502.899115216 +gdb_118831,CC1(CCO)NC1CO,3.04528,0.88334,0.77394,3.8103,79.08,-0.2359,0.0634,0.2992,1544.2092,0.192907,-441.452177,-441.441573,-441.440628,-441.488422,38.551,-1979.7764622931,-1992.674282279,-2005.1215508031,-1832.6450545721 +gdb_105804,CCC12C(O)C1C1CC21,2.37132,1.43972,1.20915,1.362,82.45,-0.2004,0.0725,0.2729,1164.9578,0.181702,-387.013566,-387.004673,-387.003729,-387.046844,34.848,-1990.1667563151,-2003.2509464741,-2015.105846502,-1848.4231408681 +gdb_2649,CC#CCNC=O,10.51744,0.95471,0.94442,4.0123,64.08,-0.2463,0.0259,0.2722,1211.6283,0.111948,-324.577279,-324.568791,-324.567847,-324.612808,27.213,-1376.169907612,-1383.286487181,-1390.991670192,-1287.212349245 +gdb_91566,CC1OC2CC12CC#C,2.79517,1.2477,1.0188,1.3012,80.28,-0.2331,0.0457,0.2788,1217.6109,0.156932,-385.816255,-385.807213,-385.806269,-385.850232,34.24,-1866.6949479301,-1877.90853376,-1888.577441778,-1738.760923046 +gdb_94729,CC1CCC2(C)OCC12,2.67958,1.43452,1.21929,1.7134,84.47,-0.2391,0.0801,0.3192,1166.9083,0.206456,-388.305239,-388.296378,-388.295434,-388.338191,35.06,-2172.851568958,-2187.7329448931,-2200.773836931,-2017.5324238051 +gdb_25432,c1c(c(co1)C#N)C=O,2.2056,1.60327,0.9284,3.7172,68.67,-0.2734,-0.0744,0.199,1127.8922,0.078236,-435.53532,-435.527981,-435.527036,-435.567723,25.969,-1406.1535426501,-1412.2146520811,-1418.731960555,-1323.466054211 +gdb_72422,CC12CNC(C1)C(=O)O2,2.72973,1.71934,1.40093,3.6423,71.1,-0.2306,0.0138,0.2444,978.8988,0.149996,-439.132553,-439.125173,-439.124228,-439.164026,29.591,-1779.894765505,-1791.2614635311,-1801.336748035,-1656.51080838 +gdb_9882,CC1(CC1)OCC=O,4.83351,1.0166,0.94129,2.9053,69.1,-0.2546,-0.0268,0.2278,1256.1392,0.150145,-384.924694,-384.915647,-384.914703,-384.95939,31.911,-1701.913594566,-1712.234235089,-1722.310774611,-1583.301843386 +gdb_66826,OC12C3C4N=C1NC2C34,2.82316,2.2535,1.8561,2.9393,68.54,-0.2147,-0.0542,0.1605,784.9116,0.113151,-416.665052,-416.658808,-416.657864,-416.69512,26.546,-1474.947981829,-1484.361871847,-1492.658795845,-1370.68673397 +gdb_128175,CNc1c(onn1)C#C,2.43159,1.49804,0.93583,4.434,78.31,-0.2151,-0.0558,0.1593,1181.3064,0.099638,-432.804045,-432.795566,-432.794622,-432.837631,30.246,-1413.563168922,-1420.685396072,-1428.389324065,-1317.886871692 +gdb_41761,C1CC2C=CCC3C1C23,2.48187,2.01655,1.53633,0.2623,85.31,-0.2335,0.0343,0.2678,967.1623,0.187481,-349.969647,-349.962845,-349.961901,-350.000485,29.151,-2099.2830413071,-2113.6799802941,-2125.534880322,-1956.2643275721 +gdb_52274,N=COCC1CNC1=O,3.34198,1.02714,0.81794,5.6576,71.73,-0.2576,0.0173,0.2748,1353.6187,0.13594,-455.155028,-455.145988,-455.145044,-455.190246,31.383,-1645.3938589361,-1654.829711769,-1664.312627777,-1530.737296983 +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_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_74830,CC1=NC2CC2(O1)C=O,4.06514,1.20999,1.04961,2.5767,71.96,-0.2525,-0.0355,0.217,1137.8683,0.12317,-437.904824,-437.896802,-437.895858,-437.93745,29.759,-1637.3353883581,-1646.522120118,-1655.412040121,-1528.045910882 +gdb_88991,CC1CC1CC1CCC1,3.90446,0.76751,0.71292,0.1804,93.43,-0.257,0.0893,0.3463,1726.4119,0.229382,-352.338189,-352.328385,-352.327441,-352.373669,37.186,-2329.861223357,-2345.9285913021,-2360.15547535,-2163.0134828561 +gdb_121617,CC(N)C(=O)OCCO,3.21325,0.78403,0.71866,1.0023,72.6,-0.2488,0.007,0.2558,1645.9574,0.1691,-477.446817,-477.435991,-477.435047,-477.484253,37.522,-1840.0797812041,-1851.060561195,-1862.322465218,-1706.810674802 +gdb_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_11071,CC12CCC1(O)C2O,2.56047,2.19932,1.67178,2.0047,68.34,-0.23,0.0601,0.2901,873.2564,0.152563,-384.906009,-384.897797,-384.896853,-384.937851,31.657,-1690.188588901,-1701.0331994391,-1711.109738961,-1569.7859270351 +gdb_59276,CC(C)C1C=CC2OC12,3.0044,1.31994,1.02609,1.6535,82.77,-0.2436,0.0005,0.2441,1224.7648,0.182228,-387.082291,-387.073529,-387.072584,-387.1159,33.853,-2033.2923123401,-2046.4587061781,-2058.312978697,-1891.7564023721 +gdb_95900,CC1(COCC1O)C#C,2.16868,1.60345,1.29839,1.5795,76.47,-0.2452,0.0487,0.2939,1078.511,0.157322,-422.990405,-422.980919,-422.979975,-423.024333,35.383,-1839.2997875171,-1850.234131842,-1860.9030398601,-1711.07899102 +gdb_8026,OC12CCC1C(=O)C2,3.3457,1.96015,1.53169,3.3263,64.6,-0.2383,-0.0204,0.2179,849.8023,0.12941,-383.729868,-383.722493,-383.721548,-383.761628,28.154,-1580.0011460461,-1589.593876129,-1598.483796132,-1472.917990214 +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_22509,CC1(CCC1=NO)C#N,2.35219,1.23268,1.09984,4.1176,76.95,-0.264,-0.0191,0.2449,1194.0855,0.134199,-417.971655,-417.96235,-417.961406,-418.006805,33.548,-1667.001503842,-1676.2716942991,-1685.7546103071,-1552.558294949 +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_37919,C1C=CCC2C3OC2C13,3.04732,1.66633,1.23651,1.9213,80.47,-0.2344,0.0299,0.2643,1029.587,0.161985,-385.826009,-385.819163,-385.818219,-385.857165,28.273,-1872.8156707161,-1885.4072663101,-1896.076174328,-1743.1114429431 +gdb_128705,COC1=NOC(=N)C=N1,4.97545,1.12436,0.92244,1.6802,70.31,-0.2475,-0.091,0.1565,1195.4655,0.100775,-469.970235,-469.962459,-469.961515,-470.002962,28.127,-1381.1730368691,-1388.735775337,-1396.43970333,-1284.701685736 +gdb_69011,CC12CC1(CC2=O)C#N,2.80197,1.34329,1.13631,2.6182,75.93,-0.2632,-0.0386,0.2247,1098.7185,0.123347,-400.763844,-400.755434,-400.754489,-400.796977,31.004,-1685.5450223011,-1694.4889080781,-1703.378200572,-1576.8297155601 +gdb_117419,CCOC(=N)CCC#C,5.08676,0.59973,0.54368,0.6701,83.74,-0.2619,0.03,0.2919,2018.7588,0.168257,-403.130602,-403.120007,-403.119063,-403.167482,37.26,-1915.003728295,-1926.130717883,-1937.392621906,-1781.897774233 +gdb_38650,C1C2OC3C=CCN1C23,2.76183,2.15163,1.51031,1.2187,75.4,-0.2114,0.0033,0.2147,897.5933,0.150863,-401.906004,-401.89954,-401.898596,-401.936676,26.812,-1774.4090818271,-1786.351205606,-1796.427117619,-1650.778513665 +gdb_110520,OCC1N2C3CC1(O)C23,2.71325,1.45044,1.19846,1.8424,70.51,-0.2446,0.0571,0.3016,1074.7152,0.14788,-439.004974,-438.997048,-438.996104,-439.037387,31.219,-1699.837794794,-1710.8618729061,-1720.937784919,-1577.043696129 +gdb_951,c1cc(cnc1)O,5.84547,2.69484,1.8445,3.3459,58.48,-0.2336,-0.0218,0.2118,635.5898,0.092899,-323.433551,-323.428186,-323.427242,-323.462458,20.718,-1286.321913974,-1293.621098662,-1300.140289663,-1206.579952781 +gdb_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_101093,OCC(O)C1(CC1)C=O,2.27476,1.26133,1.04648,3.8206,72.5,-0.2532,-0.0382,0.215,1227.1981,0.157874,-460.15645,-460.147145,-460.146201,-460.190537,34.718,-1806.8186666591,-1817.865962604,-1828.534870622,-1678.441620421 +gdb_21353,c1c2c(nc[nH]2)n[nH]1,5.51442,2.2856,1.61586,5.3453,61.48,-0.2177,-0.0046,0.2131,709.6982,0.088859,-373.724017,-373.718559,-373.717615,-373.75328,21.498,-1255.264611037,-1262.504809879,-1269.023373371,-1172.636108444 +gdb_74605,CC1=CC2C3C1N=CN23,3.22187,1.87584,1.50495,2.0036,76.76,-0.2318,-0.0088,0.223,906.6044,0.138183,-380.857579,-380.850726,-380.849782,-380.888469,27.652,-1732.093639921,-1742.9031099551,-1752.386025963,-1615.2332663601 +gdb_84363,CC1(C)C=CC(O)C1O,2.53019,1.42486,1.17926,1.1494,79.66,-0.2525,0.0064,0.2589,1152.4002,0.181631,-424.237212,-424.227697,-424.226753,-424.271304,36.71,-1993.8307813661,-2006.5240334181,-2018.378933446,-1852.3419345731 +gdb_110608,CCC1C2C3NC3(C)C12,2.98467,1.21343,1.08091,1.6165,85.66,-0.2472,0.092,0.3392,1253.3196,0.194495,-367.162969,-367.154019,-367.153075,-367.196527,34.704,-2071.647544947,-2085.5845198371,-2098.03241587,-1923.3420678871 +gdb_90882,OC1CC2C3CC(C3)C12,3.07319,1.60129,1.41265,1.265,81.11,-0.2501,0.0713,0.3215,1008.8606,0.185949,-387.060553,-387.053432,-387.052488,-387.091662,30.321,-2019.6515216981,-2033.8476578051,-2045.702557833,-1876.54683923 +gdb_83594,CC12CCC1C(O)C2=O,2.24925,1.65971,1.28825,2.0185,75.29,-0.2368,-0.0293,0.2075,1070.2731,0.157817,-423.018884,-423.009865,-423.00892,-423.0526,33.507,-1857.1706163281,-1868.3980073561,-1879.066287865,-1728.8167879231 +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_70300,CC12CN1CC1(CN1)C2,3.50153,1.28639,1.17012,0.8571,82.24,-0.2284,0.0758,0.3042,1150.5144,0.183992,-383.23411,-383.225938,-383.224994,-383.266359,32.909,-1967.684991372,-1981.220988011,-1993.075888039,-1824.9354789981 +gdb_44950,O=C1CC2CC1CCO2,2.53613,1.72522,1.53014,1.8419,73.58,-0.2359,-0.0182,0.2176,961.8388,0.162323,-423.064611,-423.057571,-423.056627,-423.095854,28.945,-1885.8647203711,-1898.3339517101,-1909.002859728,-1755.959062209 +gdb_116807,CCN=COCC1CN1,5.42704,0.60958,0.57891,3.161,84.08,-0.2436,0.0199,0.2636,1977.4137,0.18161,-420.369941,-420.359796,-420.358852,-420.407081,35.524,-1916.244313588,-1928.541607461,-1940.396507489,-1776.307924061 +gdb_100512,CCC(O)C(=O)C(N)=N,2.64782,1.08516,0.85783,3.7037,74.94,-0.2567,-0.0654,0.1914,1387.7074,0.157576,-456.373513,-456.363268,-456.362324,-456.408958,37.258,-1782.1525428871,-1792.609352863,-1803.278260881,-1654.2674637051 +gdb_113606,OCC1CC1C#CC#C,3.31485,0.72419,0.62627,0.8277,93.77,-0.2311,-0.0134,0.2177,1733.7671,0.133619,-384.616653,-384.607018,-384.606073,-384.651851,34.859,-1741.785516426,-1750.8498839311,-1760.33217243,-1627.988641803 +gdb_78664,CC1C2C3C1C(C)C23O,2.56701,1.53796,1.18256,1.1584,81.98,-0.2367,0.0772,0.3139,1138.4492,0.181753,-387.041921,-387.033212,-387.032268,-387.074489,34.683,-2007.9597740101,-2021.1594258251,-2033.014325853,-1865.7706271731 +gdb_6430,CC1(CC(=N)O1)C=O,4.53457,1.40419,1.29557,0.9009,63.68,-0.2637,-0.0472,0.2165,956.3744,0.116637,-399.812098,-399.804164,-399.803219,-399.844728,28.536,-1482.997039772,-1491.3498120711,-1499.646736069,-1382.837190737 +gdb_17882,CC1C2CC1N=CO2,3.92684,2.02665,1.83678,2.0576,66.9,-0.243,0.0178,0.2608,794.0906,0.144767,-363.858162,-363.851683,-363.850739,-363.888395,25.919,-1648.235847197,-1659.279378088,-1668.762921605,-1533.4569209891 +gdb_100039,CCC(C)(O)C1CC1C,2.45976,1.13844,0.97778,1.3971,88.98,-0.2601,0.0636,0.3236,1399.3915,0.226535,-389.48743,-389.476415,-389.47547,-389.52309,41.837,-2286.8354412631,-2302.1422683,-2316.368524839,-2119.8446287101 +gdb_81727,OC1C2NC2(C#C)C1=O,3.25383,1.32477,1.04325,4.0518,71.17,-0.236,-0.0374,0.1986,1097.0414,0.099111,-436.609553,-436.60143,-436.600486,-436.642307,30.451,-1452.3927983331,-1459.7390461961,-1467.442974189,-1356.554603781 +gdb_112395,OCC1CC(=N)OC1=O,3.56391,1.1708,0.91115,1.75,66.84,-0.2774,-0.0261,0.2513,1215.382,0.125026,-475.077786,-475.069748,-475.068804,-475.111005,29.738,-1609.1947472531,-1618.37081136,-1627.260731363,-1500.0213589421 +gdb_7811,OC1CCOC(=O)C1,3.46296,1.7202,1.20612,3.4681,61.03,-0.2603,0.0092,0.2695,954.5165,0.131346,-420.917961,-420.910518,-420.909574,-420.949865,27.679,-1561.3553436201,-1570.904775582,-1579.795323094,-1454.106525412 +gdb_55620,NC(=[NH2+])N[C-](C#N)C#N,2.16585,1.19761,0.90656,12.6543,74.9,-0.1827,-0.0271,0.1557,1271.0404,0.100566,-429.054052,-429.044454,-429.04351,-429.089318,33.774,-1409.569701646,-1415.989118716,-1423.693046709,-1314.58742937 +gdb_117920,CCCN(C)C(=N)C=O,3.31358,0.85517,0.72302,3.528,83.48,-0.2263,-0.0668,0.1595,1607.2787,0.180696,-420.41417,-420.403414,-420.402469,-420.450954,37.316,-1943.9984091491,-1955.912295023,-1967.766567542,-1803.8386264181 +gdb_28556,c1cc(n(c1N)C=O)N,2.38836,1.77965,1.02793,2.6306,75.75,-0.1762,-0.021,0.1552,1098.0671,0.125787,-434.114473,-434.106014,-434.105069,-434.147269,31.995,-1608.01691286,-1616.928795678,-1625.818088172,-1498.473921748 +gdb_99041,CC(CC(=O)CO)C#C,4.10465,0.72696,0.67418,2.2296,78.5,-0.2624,-0.0317,0.2307,1670.6041,0.15517,-423.011996,-423.001509,-423.000565,-423.048511,37.282,-1852.8483343361,-1863.154542152,-1873.8234501701,-1726.250903622 +gdb_62369,OC1(C#N)C2NC1C2=O,2.48225,1.815,1.1995,4.8375,63.5,-0.2717,-0.0401,0.2316,964.9498,0.088703,-452.682927,-452.675605,-452.674661,-452.714707,27.85,-1349.831472355,-1356.791174674,-1363.902106662,-1259.759458004 +gdb_17361,CC(=O)C1CC2CN12,3.85703,1.7013,1.53105,1.3027,67.76,-0.2392,-0.0213,0.2179,893.1283,0.14152,-363.832658,-363.824899,-363.823955,-363.865336,28.424,-1632.231857661,-1642.472177032,-1651.955720549,-1518.987190958 +gdb_107140,OCC12CC1C1(O)CC21,3.33355,1.10739,1.07825,1.9321,75.19,-0.2132,0.0629,0.2761,1204.4873,0.157684,-422.939935,-422.931189,-422.930245,-422.973195,34.061,-1807.6294082871,-1819.0281092721,-1829.69701729,-1678.989435778 +gdb_99132,CCC(=O)CC1OC1C,4.25848,0.70996,0.66383,3.2054,80.19,-0.2462,-0.012,0.2342,1780.2154,0.178954,-424.235366,-424.224778,-424.223834,-424.272902,36.976,-1992.6723997521,-2004.6923346471,-2016.547234675,-1853.344693955 +gdb_54856,NC(=O)N1C2CCCC12,2.62916,1.55356,1.42069,3.2438,74.78,-0.2409,0.0461,0.287,1018.9853,0.162059,-419.241029,-419.233019,-419.232075,-419.273532,31.301,-1835.693493294,-1847.553413394,-1858.222321412,-1706.218306306 +gdb_103281,CCC1(C)C2C(O)CN12,2.18667,1.58853,1.15067,1.7695,82.27,-0.2273,0.0577,0.285,1177.9623,0.193263,-404.303298,-404.293713,-404.292769,-404.337304,36.775,-2023.0294026451,-2036.5672818111,-2049.015177844,-1874.7490259451 +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_122795,CCOCCC(=O)C=O,4.37518,0.58241,0.52062,1.3028,74.66,-0.2543,-0.0969,0.1574,2068.6103,0.154804,-460.175542,-460.164845,-460.163901,-460.213465,35.544,-1818.7990684871,-1828.972871904,-1839.641779922,-1692.829146773 +gdb_55608,C(=O)NC(=O)NC(=O)N,5.13756,0.79174,0.71397,7.8857,62.9,-0.2593,-0.028,0.2313,1488.1789,0.10008,-507.225173,-507.215882,-507.214938,-507.260574,31.853,-1404.473073548,-1411.084508372,-1418.788436365,-1309.423657809 +gdb_6659,C#CCOCC(=O)N,6.95694,0.83686,0.76524,4.379,65.09,-0.2501,0.0171,0.2672,1409.2802,0.115495,-399.77244,-399.763124,-399.76218,-399.807993,31.594,-1458.11128785,-1465.596842711,-1473.894394218,-1359.785647622 +gdb_33995,C#CC12CC=CCC1N2,3.40435,1.32968,1.11296,2.1058,83.51,-0.2378,0.0135,0.2513,1120.3622,0.1487,-364.769509,-364.761602,-364.760658,-364.80167,31.361,-1825.4330936351,-1836.4703494361,-1846.546261449,-1702.9929100461 +gdb_29455,Cc1coc2c1cco2,3.427,1.61003,1.10289,1.6354,72.15,-0.2054,0.0194,0.2248,1039.9727,0.114303,-420.656772,-420.649755,-420.648811,-420.688138,27.192,-1630.6273171481,-1639.5567702181,-1647.853694216,-1527.540766137 +gdb_84805,CC1C=CCC1N1CC1,2.92878,1.29702,1.00963,0.9859,87.5,-0.2308,0.0276,0.2584,1249.7129,0.195071,-367.1929,-367.184154,-367.183209,-367.22641,33.842,-2090.4295168261,-2104.4945035521,-2116.941772076,-1942.0939193341 +gdb_82108,OC1C2NC2C1N1CC1,2.84008,1.4723,1.26864,3.594,74.78,-0.2182,0.069,0.2872,1061.1686,0.16038,-419.113651,-419.105666,-419.104722,-419.14645,31.17,-1755.762651892,-1767.638259717,-1778.307167735,-1626.473207568 +gdb_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_115385,CCC1COC(C)OC1,3.30025,1.00618,0.89963,1.8146,81.28,-0.2521,0.0769,0.3291,1423.8002,0.20619,-425.438151,-425.42865,-425.427706,-425.472416,36.097,-2119.5791924031,-2134.058335069,-2147.0992271071,-1964.827942895 +gdb_38887,C1C2CC3OCC3=CC12,3.61727,1.44277,1.1517,1.6914,81.13,-0.2322,0.0123,0.2445,1079.1057,0.161897,-385.861276,-385.854215,-385.853271,-385.89257,28.897,-1894.946030619,-1907.4027117781,-1918.071619796,-1765.328399088 +gdb_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_108124,COC12CC3OC1CC23,3.05631,1.58817,1.4149,1.0996,74.57,-0.2288,0.085,0.3138,997.6157,0.160131,-422.969723,-422.962296,-422.961352,-423.001584,29.654,-1826.321646379,-1838.548031735,-1849.216939753,-1696.8037887791 +gdb_11050,CC12CC(CO1)C=C2,3.4469,2.33338,1.99444,1.3398,71.35,-0.2347,0.0123,0.247,773.9689,0.155583,-347.809956,-347.803402,-347.802458,-347.840021,27.268,-1766.5903196871,-1778.4759676561,-1788.552507178,-1645.328598 +gdb_63942,CC1(O)CC2OCC12O,2.39394,1.59868,1.41461,1.8312,70.45,-0.2456,0.0494,0.2949,1023.514,0.156813,-460.125473,-460.116428,-460.115484,-460.159036,34.685,-1787.3803203661,-1798.5907686511,-1809.259676669,-1658.6744594121 +gdb_41444,C1CC23OCC4C2NC134,2.78294,2.21793,1.69474,0.5173,75.25,-0.2099,0.0753,0.2852,857.6001,0.149766,-401.815722,-401.809376,-401.808432,-401.84593,27.314,-1717.7563142891,-1729.77248413,-1739.848396143,-1593.834581951 +gdb_107580,CCC12CN1CCC2=O,2.61341,1.54004,1.12358,2.0577,78.98,-0.2384,-0.0218,0.2166,1145.1926,0.171234,-403.160206,-403.151575,-403.150631,-403.193468,32.932,-1933.5805047311,-1945.939921995,-1957.201826018,-1798.204223107 +gdb_34088,C#CC12CC3C(CC1)N23,3.33503,1.53643,1.31545,1.9248,81.05,-0.2368,0.0349,0.2717,1008.4621,0.149031,-364.749963,-364.742647,-364.741703,-364.781365,29.879,-1813.167802721,-1824.5759163411,-1834.651828354,-1690.2513398011 +gdb_117865,CCCC(O)C#CC#N,4.05695,0.57178,0.5165,4.493,87.95,-0.2872,-0.0499,0.2373,2074.1556,0.145663,-401.938157,-401.927861,-401.926917,-401.974435,35.818,-1794.5853787041,-1804.122887995,-1814.198800008,-1674.4726259961 +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_62948,CC1(C)C2CC2C11CO1,2.05587,1.83855,1.41353,1.6302,81.9,-0.2479,0.0872,0.3351,1059.7154,0.181004,-387.044734,-387.035952,-387.035008,-387.07739,34.81,-2009.7249568271,-2022.8788004851,-2034.733700513,-1867.5910307821 +gdb_27739,Cc1c(oc(n1)C)C=O,2.31983,1.47388,0.91145,2.7033,77.63,-0.2505,-0.0594,0.191,1243.0093,0.122987,-437.95156,-437.942715,-437.941771,-437.985599,30.818,-1666.662648982,-1675.3329408351,-1684.222860838,-1558.259841723 +gdb_96304,OC1CCCNC(=O)C1,2.09076,1.53332,0.95988,2.815,75.46,-0.2383,0.0304,0.2687,1230.0575,0.173131,-440.331426,-440.322774,-440.32183,-440.364714,33.442,-1904.3467429481,-1916.692355014,-1927.954259037,-1768.730752886 +gdb_88858,CC1CC1C1CCCC1,3.21382,0.96636,0.83413,0.0816,92.74,-0.2579,0.0814,0.3393,1516.1271,0.230624,-352.36629,-352.356683,-352.355739,-352.401703,36.432,-2347.494853766,-2363.6858409841,-2377.912725032,-2180.6050701621 +gdb_11061,CC12CCC(CC1)O2,3.16532,2.25833,1.87466,1.3277,72.94,-0.2487,0.0755,0.3243,831.4698,0.179882,-349.035383,-349.028383,-349.027438,-349.066105,28.62,-1907.7051711161,-1921.0880555591,-1932.349959582,-1773.4847610701 +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_133544,FC(F)(F)C1(CN1)C#N,2.23575,1.63372,1.23085,4.0889,52.23,-0.3013,-0.003,0.2982,972.729,0.073959,-563.151835,-563.143956,-563.143012,-563.184966,28.118,-1217.377500144,-1223.0984996971,-1229.61643568,-1134.8443789191 +gdb_29155,c1c(c[nH]c(=O)c1N)N,3.16337,1.36647,0.95635,3.4992,79.53,-0.1728,-0.0131,0.1598,1165.1069,0.127235,-434.137263,-434.129202,-434.128258,-434.169315,31.944,-1622.31784297,-1631.47947437,-1640.369394373,-1512.307985162 +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_81995,CC1C2NC2C1(C)C#N,2.41324,1.43174,1.29906,3.7213,79.44,-0.2496,0.0349,0.2844,1095.1634,0.159097,-382.046514,-382.037696,-382.036752,-382.079511,33.668,-1850.309432922,-1861.662953259,-1872.331861277,-1721.4002590521 +gdb_82202,CC1C2CC2C2CC12O,2.35789,1.77726,1.31413,1.0481,80.49,-0.2399,0.0758,0.3157,1057.1835,0.183193,-387.069167,-387.0609,-387.059956,-387.101274,33.862,-2025.0568842241,-2038.5338950171,-2050.388795045,-1882.5784557381 +gdb_84818,OC1C=CCC1CC#N,3.18785,1.09673,0.87901,3.9711,76.82,-0.2683,-0.0055,0.2628,1288.971,0.14854,-401.974504,-401.965937,-401.964992,-402.008213,31.901,-1817.3934483271,-1828.0159206791,-1838.091205183,-1695.668624998 +gdb_37219,C1C2C3OCCN=C3N12,3.51752,1.64343,1.29603,2.0684,72.94,-0.2272,-0.0019,0.2253,974.9051,0.138674,-417.944785,-417.937997,-417.937053,-417.975857,27.074,-1650.1403370121,-1660.989967622,-1670.47288363,-1533.1381464171 +gdb_99084,CCC(=O)NC(C)C=O,3.97787,0.71237,0.69199,3.17,78.58,-0.2491,-0.0309,0.2181,1716.6603,0.167698,-440.337639,-440.32676,-440.325816,-440.375502,37.229,-1908.2454563651,-1919.193605888,-1930.455509911,-1775.500319978 +gdb_95490,CC1OCC=CC(=O)O1,2.26468,1.72659,1.04327,4.7657,72.31,-0.265,-0.0459,0.2191,1127.1089,0.135928,-459.001687,-458.993577,-458.992633,-459.034532,30.363,-1710.0461112061,-1720.0661749181,-1729.5490909261,-1594.2606605621 +gdb_68136,CC12CC(C1)(NC2)C#N,3.81401,1.21408,1.08882,4.8035,80.51,-0.2414,0.024,0.2654,1154.4185,0.161191,-382.068538,-382.060577,-382.059632,-382.100595,31.707,-1864.129691138,-1876.0209866881,-1886.689267197,-1734.6306588081 +gdb_107228,CC12CC1C1CC21CO,2.79887,1.42849,1.10301,1.6852,82.18,-0.1986,0.0719,0.2705,1166.7146,0.181472,-387.015723,-387.006688,-387.005743,-387.049153,35.121,-1991.520293228,-2004.5153771091,-2016.369649628,-1849.8720591491 +gdb_59539,CC(O)C1CC2C(C)N12,2.60238,1.24332,1.11257,2.6432,81.83,-0.2326,0.0706,0.3033,1238.0278,0.193742,-404.300339,-404.290919,-404.289975,-404.334352,36.232,-2021.1726035141,-2034.814021665,-2047.261917698,-1872.8966193771 +gdb_23313,ON=C1CC(O)C2OC12,3.14797,1.24271,0.96819,2.8063,68.75,-0.2499,-0.0053,0.2446,1170.9995,0.123668,-474.96252,-474.954454,-474.95351,-474.995174,30.699,-1536.864294859,-1546.022788714,-1554.912708717,-1427.3363639631 +gdb_53461,CC#CCC#CCC#C,4.83483,0.4854,0.46943,0.8031,90.89,-0.2443,0.0368,0.2811,2331.2751,0.131766,-347.463645,-347.452713,-347.451769,-347.503934,36.486,-1782.447472117,-1790.6985879581,-1800.181503966,-1672.1012694851 +gdb_83788,CC1C2CCC3OC3C12,2.56635,1.65533,1.39793,1.6996,81.16,-0.2495,0.079,0.3285,1043.5541,0.184944,-387.076451,-387.068647,-387.067702,-387.108322,31.677,-2029.6276597801,-2043.3952072401,-2055.249479759,-1887.0011391701 +gdb_42531,O=C1C2(CN2)CC11CO1,3.41633,1.28225,1.07756,1.7781,72.55,-0.2457,-0.0517,0.194,1117.8916,0.12346,-437.833722,-437.82578,-437.824835,-437.866618,29.492,-1592.7182434401,-1601.95517592,-1610.844468414,-1483.5981933941 +gdb_40268,C1OC11CCOC=NC1,2.93766,1.49747,1.14906,2.6607,73.18,-0.2412,0.0233,0.2645,1075.9927,0.149029,-439.066172,-439.058375,-439.057431,-439.098696,29.766,-1738.2400905761,-1749.345117349,-1759.421029362,-1615.5156454101 +gdb_83837,CC1C2CNCC(=O)C12,2.04144,1.75654,1.25861,3.0032,78.69,-0.2104,-0.015,0.1954,1091.0576,0.173138,-403.153519,-403.145243,-403.144299,-403.186318,32.232,-1929.3843520481,-1941.9665350071,-1953.22843903,-1793.7175337571 +gdb_52488,CC#CC#CC1CCC1,8.20143,0.49008,0.48,0.2233,107.28,-0.2231,-0.0014,0.2218,2329.0243,0.158325,-348.708682,-348.698795,-348.697851,-348.746752,34.423,-1935.8677750361,-1946.5517432701,-1957.220651288,-1810.7581681611 +gdb_71806,CC12CC3C4CC4N1C23,3.25123,1.64605,1.52339,1.1785,81.38,-0.2325,0.0853,0.3178,975.0774,0.173021,-365.952498,-365.945458,-365.944514,-365.98342,29.884,-1939.9177181221,-1953.2761297141,-1964.538033737,-1803.3290891101 +gdb_128020,CN=CNc1cnno1,5.07087,0.9226,0.78436,5.9963,77.18,-0.2302,-0.0307,0.1996,1396.0156,0.111691,-450.096804,-450.088304,-450.08736,-450.130823,29.922,-1448.325284995,-1456.322259691,-1464.619183689,-1345.927111357 +gdb_103381,OCC1(O)C2CCC1O2,2.78847,1.49775,1.26856,3.9531,70.18,-0.2416,0.0523,0.2939,1052.1018,0.159831,-460.125326,-460.117243,-460.116299,-460.157639,32.223,-1787.2880765431,-1799.102188486,-1809.771096504,-1657.7978293391 +gdb_40817,C1OC1C1COCC=C1,3.7513,1.11773,0.9711,1.4834,77.02,-0.2477,0.0177,0.2655,1241.5165,0.160307,-422.99862,-422.990607,-422.989663,-423.031881,30.384,-1844.4547739521,-1856.313439034,-1866.982347052,-1715.8154289521 +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_4647,Cc1nc(co1)C#C,6.85596,1.32952,1.12134,1.6648,69.63,-0.2298,-0.0151,0.2147,1005.9581,0.094867,-361.472229,-361.464946,-361.464002,-361.503851,26.392,-1406.7446561281,-1413.729458807,-1420.841018304,-1319.579263465 +gdb_83848,CN1C2CCCC(=O)C12,2.09234,1.7619,1.27553,3.3692,79.63,-0.2315,-0.0219,0.2096,1081.2791,0.172283,-403.148116,-403.139826,-403.138881,-403.180971,32.062,-1925.9939209211,-1938.5673187541,-1949.828595268,-1790.362243134 +gdb_58117,CC(C)C(C)(O)CC#C,2.93141,1.01668,0.90695,1.5296,87.62,-0.2561,0.0452,0.3013,1416.1828,0.201209,-388.265534,-388.254155,-388.253211,-388.301432,42.682,-2147.9363241131,-2161.2376323861,-2174.278524424,-1994.465820474 +gdb_56987,NC(C#N)C1CC2OC12,2.92823,1.24897,0.98808,5.3249,71.87,-0.255,0.0229,0.2779,1185.5987,0.136227,-417.965518,-417.957102,-417.956158,-417.99894,31.213,-1663.150481109,-1672.9785270671,-1682.461443075,-1547.622936664 +gdb_5939,CC(C)(CC#N)CO,4.27185,1.14145,1.1337,4.8653,71.43,-0.2818,0.0312,0.313,1122.5153,0.16317,-365.083186,-365.073499,-365.072555,-365.117166,34.891,-1789.0978124991,-1799.9054000061,-1810.574935533,-1663.299200742 +gdb_79495,OC1C2C3NC2C13C#N,2.27857,1.93403,1.2373,6.3385,70.58,-0.2462,0.0171,0.2633,983.8742,0.113359,-416.714544,-416.70722,-416.706275,-416.74633,28.045,-1506.004657257,-1514.740837555,-1523.037134044,-1402.82146986 +gdb_27630,Cc1c(nc([nH]1)O)C#N,2.96382,1.30451,0.91098,6.3711,71.87,-0.225,-0.0128,0.2122,1187.6197,0.102215,-432.93748,-432.929354,-432.928409,-432.970194,29.706,-1497.294832337,-1504.638570164,-1512.341870648,-1401.071347259 +gdb_28965,Cc1cncnc1C#C,2.99368,1.54052,1.02353,2.8049,83.21,-0.2543,-0.0625,0.1918,1100.6524,0.113116,-379.697288,-379.68933,-379.688386,-379.729976,29.3,-1631.852214716,-1640.191181817,-1648.488105815,-1529.491064109 +gdb_99588,COC(C#C)C(C)C=O,2.21357,1.21919,0.82753,3.03,78.8,-0.2503,-0.0257,0.2246,1387.6914,0.154168,-422.986616,-422.975796,-422.974852,-423.023267,37.43,-1836.9221559161,-1847.019403235,-1857.688311253,-1710.410066426 +gdb_54260,CC(=O)C1(OCCO1)C,2.60663,1.47436,1.22679,3.5704,71.22,-0.235,-0.0201,0.2149,1098.4813,0.156681,-460.187037,-460.17754,-460.176596,-460.222086,34.163,-1826.0122844421,-1836.939098659,-1847.608006677,-1698.2389018621 +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_32457,COc1coc(c1O)N,3.2735,1.24177,0.90741,1.9641,69.19,-0.1746,0.0441,0.2187,1234.2551,0.12315,-475.021259,-475.011865,-475.010921,-475.05542,33.474,-1573.7235460101,-1582.048707913,-1590.938627916,-1465.1412711771 +gdb_124807,CC(O)C1=NOC(C)=N1,4.08604,1.03421,0.88298,2.9237,70.65,-0.2716,-0.0232,0.2484,1322.502,0.134494,-455.160341,-455.151063,-455.150118,-455.19519,32.484,-1648.7278142531,-1658.014319944,-1667.496608443,-1533.8397014791 +gdb_80817,OC1C2CC1(C#N)C2O,2.01829,1.6862,1.24265,4.4013,70.66,-0.2745,0.0234,0.2979,1049.6837,0.124374,-437.841628,-437.833494,-437.83255,-437.874093,31.084,-1597.6793295941,-1606.795780346,-1615.685700349,-1488.2888231691 +gdb_54414,CC(=O)C12CC1(C)CO2,2.44892,1.51915,1.19137,2.2226,77.49,-0.2376,-0.0198,0.2178,1121.7436,0.156542,-423.014644,-423.005363,-423.004419,-423.048833,34.099,-1854.509978168,-1865.572961838,-1876.241869856,-1726.45296152 +gdb_38752,C1C2CC3CC2C1OC3,2.28832,2.23917,1.77957,1.3469,79.7,-0.2334,0.0718,0.3052,908.4394,0.187517,-387.100785,-387.094287,-387.093343,-387.13117,28.4,-2044.897463786,-2059.4845380001,-2071.339438028,-1901.3384648021 +gdb_90176,CC1OC23CC2(CC3)O1,3.48269,1.44586,1.39431,0.8682,74.28,-0.2228,0.0752,0.2981,1026.2894,0.15903,-422.977755,-422.970065,-422.969121,-423.009601,30.915,-1831.3617986671,-1843.423149156,-1854.092057174,-1701.8345284321 +gdb_66605,CC12C3C1C1C=CC3C21,4.12907,1.57888,1.45711,0.4948,82.58,-0.2296,0.0188,0.2484,962.0183,0.161623,-348.712502,-348.705823,-348.704879,-348.743051,28.462,-1938.264859416,-1950.9618765221,-1961.63078454,-1808.435757352 +gdb_53045,CC#CC12CCC1CC2,3.25325,0.97259,0.87014,0.1901,93.08,-0.2282,0.0487,0.2769,1458.7581,0.182099,-349.912438,-349.902916,-349.901972,-349.950084,34.378,-2063.3838789261,-2076.0739934331,-2087.928893461,-1924.6372464631 +gdb_12913,CC12COC1C2C=O,3.23662,1.69733,1.35069,3.6453,66.29,-0.2336,-0.0214,0.2122,939.6358,0.129032,-383.704071,-383.696415,-383.695471,-383.736111,28.033,-1563.8132963731,-1573.229696427,-1582.120243939,-1456.905843061 +gdb_63539,CC1(C)OC11CC2NC12,3.06096,1.32233,1.17345,1.2791,79.35,-0.2322,0.0714,0.3036,1149.0177,0.169198,-403.09065,-403.081815,-403.080871,-403.123745,34.18,-1889.933488727,-1902.164894155,-1913.426798178,-1754.4524131 +gdb_19291,COC1C2CC2C1C,3.16522,1.81653,1.41373,1.0878,74.88,-0.2407,0.0815,0.3222,971.2043,0.176585,-348.966458,-348.958048,-348.957103,-348.999168,31.387,-1864.454113291,-1876.952210044,-1888.214114067,-1731.481191137 +gdb_27179,OC1=C(NC=N1)C1CN1,3.09678,1.39849,1.02401,1.8429,72.19,-0.2001,0.0196,0.2196,1120.6191,0.127083,-434.07508,-434.067291,-434.066347,-434.108108,29.311,-1583.297450823,-1592.6297646711,-1601.519684674,-1473.9000417991 +gdb_93517,CC1NC(=O)CCC1O,2.78672,1.29002,1.00153,3.4413,75.48,-0.2367,0.032,0.2687,1212.952,0.17215,-440.336334,-440.327323,-440.326379,-440.369975,34.354,-1907.4265571201,-1919.546893455,-1930.808797478,-1772.032077735 +gdb_118509,COCC(OC)C1CC1,1.9214,1.17952,0.81253,1.9142,83.71,-0.2461,0.0766,0.3227,1521.8563,0.203123,-425.385593,-425.374738,-425.373793,-425.422982,37.996,-2086.598574381,-2100.228069861,-2113.26833439,-1933.807662989 +gdb_25285,c1cc(oc1)C#CC=O,7.95148,0.67472,0.62195,4.5672,91.04,-0.2371,-0.0782,0.1588,1655.2722,0.08911,-419.434742,-419.426987,-419.426042,-419.468196,27.004,-1491.6441137921,-1498.3333597321,-1505.443664211,-1403.238763345 +gdb_126225,CCc1c(c(no1)O)N,3.02028,1.22056,0.93015,2.1031,71.97,-0.2252,0.0052,0.2304,1255.8196,0.135672,-455.144404,-455.135097,-455.134153,-455.179378,33.15,-1638.7272033201,-1647.99551125,-1657.4784272581,-1523.917529171 +gdb_30559,CN=COc1cnc[nH]1,4.80622,0.98616,0.82244,4.7013,76.87,-0.2075,-0.0049,0.2026,1352.7772,0.125576,-434.09514,-434.08707,-434.086126,-434.128364,29.333,-1595.8852813631,-1605.041265182,-1613.931185185,-1486.610864103 +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_60343,CC(O)CCC(C)(C)O,2.99518,0.72615,0.68548,0.1523,85.66,-0.2602,0.065,0.3252,1812.5688,0.224757,-426.640108,-426.62824,-426.627296,-426.677292,43.989,-2245.9664076021,-2260.737341953,-2274.964226001,-2079.6758950931 +gdb_89363,CN1CC2(C)CC1C2=O,2.66421,1.51687,1.24422,3.2566,79.54,-0.2097,-0.0059,0.2038,1102.1786,0.170632,-403.136005,-403.127377,-403.126433,-403.168813,33.225,-1918.394159422,-1930.7554592131,-1942.017363236,-1782.732988712 +gdb_98245,CC(=O)N(C)C(=N)OC,3.28113,1.11397,0.84589,4.1931,75.11,-0.2434,-0.0018,0.2416,1366.8984,0.157723,-456.381562,-456.371284,-456.37034,-456.418256,35.724,-1787.203362828,-1797.639465007,-1808.308373025,-1660.102042387 +gdb_72568,NC12COC(C1)OC2=O,2.44846,2.00845,1.50991,2.884,62.67,-0.2519,0.0045,0.2564,899.9466,0.126702,-475.059176,-475.051984,-475.051039,-475.090655,28.117,-1597.516804763,-1607.2237414841,-1616.113033978,-1487.2515507921 +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_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_58025,CC(O)C(C#C)C(C)=O,1.89828,1.53323,0.90503,2.9582,77.99,-0.2496,-0.033,0.2167,1298.4857,0.154897,-423.016994,-423.006548,-423.005604,-423.052932,37.804,-1855.9846243181,-1866.3165600031,-1876.985468021,-1729.025120911 +gdb_66091,OC1(CNC1C=O)C=O,2.15111,1.47475,1.09076,4.0811,66.96,-0.2427,-0.0604,0.1822,1123.7235,0.121674,-475.004752,-474.995841,-474.994897,-475.039289,31.656,-1563.365254947,-1571.993503697,-1580.8834237,-1455.018923498 +gdb_5023,CC1=COC=NC1=N,3.35155,2.33199,1.38681,2.8634,67.17,-0.2356,-0.0283,0.2072,841.3165,0.109115,-378.756978,-378.750217,-378.749273,-378.787916,25.241,-1436.4804251111,-1444.680712723,-1452.385268225,-1341.892228487 +gdb_70333,CC12CN1CC1NC21C,2.20626,2.03227,1.36917,2.3549,81.57,-0.2166,0.0724,0.2889,1035.0788,0.183549,-383.232969,-383.224725,-383.223781,-383.264965,33.53,-1966.9690036031,-1980.459819594,-1992.314719622,-1824.0607314521 +gdb_90640,CC1OC2C1C2(C)C#C,3.65675,1.10721,1.00407,1.3325,83.34,-0.2285,0.0418,0.2703,1254.4898,0.156595,-385.820086,-385.810971,-385.810026,-385.853367,34.952,-1869.0989349091,-1880.266712582,-1890.934993091,-1740.728163761 +gdb_62876,CC1(C)C2OC1C2(C)C,2.66506,1.5387,1.12084,1.8223,86.26,-0.2344,0.0798,0.3142,1190.9102,0.20308,-388.218345,-388.208647,-388.207702,-388.251891,38.219,-2118.324801912,-2132.680952814,-2145.721217343,-1963.378397105 +gdb_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_73163,CC12CCC1CC2C#C,2.40468,1.38944,1.26473,0.7431,88.3,-0.25,0.0474,0.2974,1150.6701,0.18174,-349.904217,-349.895328,-349.894384,-349.937514,34.939,-2058.2251274371,-2071.3124551411,-2083.167355169,-1916.7494583331 +gdb_49597,O=CC1C2NC2C2NC12,2.99656,1.49568,1.20297,4.3396,72.08,-0.2282,-0.0118,0.2164,1034.5212,0.137627,-417.957306,-417.950007,-417.949063,-417.989537,28.354,-1657.9973772011,-1668.526350712,-1678.00926672,-1541.722469537 +gdb_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_18098,C1CC2=CCCC2=C1,4.41562,1.89578,1.37085,0.0,82.93,-0.1942,0.0023,0.1965,915.986,0.156719,-310.702923,-310.696122,-310.695178,-310.734176,26.461,-1836.102001653,-1847.8332824081,-1857.90982193,-1715.84178433 +gdb_71052,CC12CC3=NCC1(C)N23,2.45545,2.16687,1.33099,2.7311,81.1,-0.2312,-0.0367,0.1945,989.612,0.158658,-381.981855,-381.973733,-381.972788,-382.014021,31.867,-1809.735328491,-1821.525595092,-1832.193875601,-1680.3046946421 +gdb_74984,CC1=CC2OCC2(O)C1,2.83494,1.40626,1.14737,0.9599,76.89,-0.2392,0.0135,0.2526,1133.0087,0.158938,-423.022874,-423.014535,-423.013591,-423.055684,32.32,-1859.6743772381,-1871.3284743861,-1881.9973824041,-1730.752025679 +gdb_50637,N=C1COCC(O1)C=O,3.20661,1.20422,0.90862,0.5031,67.35,-0.2638,-0.0493,0.2145,1214.4067,0.123659,-475.027,-475.018715,-475.017771,-475.061019,29.528,-1577.326075179,-1586.3471445631,-1595.237064566,-1468.654694068 +gdb_62115,CC(COC=O)C1CO1,3.35487,0.76477,0.68009,3.9963,73.54,-0.2779,0.0071,0.285,1641.3364,0.156796,-460.161765,-460.151952,-460.151008,-460.198037,33.962,-1810.1538769941,-1820.882398367,-1831.551306385,-1683.1479379211 +gdb_61524,CC1(CC(N)C#N)CC1,3.17022,0.88394,0.85964,4.8558,82.96,-0.2565,0.0243,0.2808,1456.8598,0.181987,-383.267523,-383.257471,-383.256527,-383.302667,37.291,-1988.651949589,-2001.0082293081,-2012.863129336,-1847.71907577 +gdb_105863,COC12C(O)C1OC2=O,2.15092,1.6663,1.24431,2.9058,61.61,-0.2512,-0.0123,0.2389,1038.7612,0.110243,-494.86508,-494.856617,-494.855673,-494.898502,30.518,-1487.9907563941,-1496.0115764321,-1504.3085004301,-1385.682316543 +gdb_5617,CCc1cocc1C,3.06529,1.7863,1.23453,1.0165,73.66,-0.2134,0.0281,0.2414,1014.5941,0.153886,-347.844986,-347.836741,-347.835797,-347.877852,30.158,-1788.571959957,-1799.3964902071,-1809.473029729,-1669.0678909791 +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_63685,CC1(C)OC1CNC=O,4.16808,0.71481,0.70299,2.9652,78.39,-0.2521,0.0301,0.2822,1681.9686,0.168583,-440.30257,-440.292312,-440.291368,-440.33913,36.294,-1886.2393432441,-1897.577175856,-1908.839079879,-1752.67656263 +gdb_50214,O=CC1OC2C3OC1C23,3.93147,1.4335,1.27338,3.7834,63.83,-0.2358,-0.0305,0.2054,966.7659,0.112243,-457.709384,-457.702553,-457.701609,-457.741247,26.103,-1526.9659678931,-1536.0115101281,-1544.3084341261,-1423.935265183 +gdb_40658,C1CC1C1C=CC2OC12,3.77701,1.20985,1.01996,1.6747,79.95,-0.2444,0.0007,0.2451,1196.2988,0.160328,-385.858885,-385.851276,-385.850332,-385.891305,30.026,-1893.4456566001,-1905.5584628271,-1916.227370845,-1764.5346002031 +gdb_27244,Cc1c2c(c[nH]1)NCC2,3.10707,1.50257,1.03966,1.5401,84.21,-0.1661,0.0502,0.2163,1154.1878,0.162282,-382.106828,-382.098549,-382.097605,-382.139664,31.717,-1888.157010748,-1899.8487584361,-1910.517666454,-1759.146807929 +gdb_73116,OC12CCC1CC(=O)C2,2.64184,1.44378,1.2499,2.4123,74.38,-0.238,-0.0164,0.2216,1077.8165,0.159131,-423.050292,-423.042139,-423.041195,-423.083238,32.035,-1876.8794190001,-1888.6502328221,-1899.31914084,-1748.042408665 +gdb_33650,C#CC12C3CC1CN2C3,2.88911,1.52686,1.50795,1.7618,82.84,-0.212,0.0231,0.2351,988.583,0.148867,-364.716637,-364.709431,-364.708487,-364.747937,29.567,-1792.2554377871,-1803.7325773971,-1813.80848941,-1669.2749689491 +gdb_48046,C(C#CC=O)OCC#N,7.75186,0.46318,0.43947,3.1437,76.02,-0.2789,-0.0743,0.2046,2263.9829,0.097571,-436.646217,-436.636449,-436.635505,-436.683123,31.188,-1475.3997883091,-1481.7137838671,-1489.4177118601,-1382.1670111251 +gdb_43927,N=C1OC23CC(C2)OC13,3.67086,1.5798,1.37967,3.1602,69.92,-0.2574,0.0062,0.2636,937.7442,0.125793,-437.804325,-437.797936,-437.796992,-437.834929,26.572,-1574.2713613671,-1584.482815324,-1593.372735327,-1463.713060693 +gdb_87807,CC1NC11CN2C(C)C12,2.83169,1.33627,1.14065,2.4432,82.87,-0.217,0.0713,0.2883,1179.4996,0.182426,-383.199661,-383.190831,-383.189887,-383.232845,34.221,-1946.067933831,-1959.191029548,-1971.045929576,-1803.905142372 +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_23783,Cc1ncc(nn1)F,5.99387,1.57392,1.25626,2.4035,58.73,-0.2482,-0.0823,0.1659,878.1,0.083467,-418.821894,-418.815334,-418.81439,-418.853013,23.519,-1232.051798109,-1238.600482033,-1245.119045525,-1150.727259218 +gdb_85141,CC1OC(=O)C11CCO1,2.20035,1.72263,1.18011,4.5535,68.03,-0.2519,-0.0091,0.2428,1077.6536,0.135249,-458.971394,-458.963071,-458.962127,-459.004748,30.248,-1691.0369810691,-1700.923385364,-1710.406301372,-1575.570932506 +gdb_16748,O=CN1CC2CC2C1,4.64253,1.56246,1.38937,4.1023,69.11,-0.2389,0.0287,0.2676,917.9552,0.144684,-363.886984,-363.880078,-363.879134,-363.918425,26.25,-1666.321911595,-1677.097496143,-1686.58103966,-1552.301016259 +gdb_82696,CC1C2CC3C2C13C=O,2.71443,1.54823,1.19943,3.0408,80.48,-0.2424,-0.0215,0.2208,1083.2099,0.159048,-385.855951,-385.84791,-385.846966,-385.888452,31.067,-1891.6045451941,-1903.4462675331,-1914.115175551,-1762.744317026 +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_40441,C1NC1C12CCCC1O2,3.54313,1.2056,1.09504,1.3664,78.47,-0.247,0.0733,0.3203,1186.7599,0.172842,-403.120342,-403.112392,-403.111448,-403.153167,31.056,-1908.565485955,-1921.3522368481,-1932.614140871,-1772.914982898 +gdb_63791,CC1(O)CC2C1CC2=O,3.33668,1.20624,1.13464,2.7128,75.44,-0.2383,-0.0198,0.2185,1143.9963,0.157507,-423.02041,-423.011827,-423.010883,-423.05379,33.467,-1858.1281950621,-1869.6291800141,-1880.298088032,-1729.563523633 +gdb_22949,ON=C1CCC1OC=N,2.46953,1.13097,0.81209,3.2731,75.47,-0.2567,-0.0166,0.2401,1375.1734,0.134265,-455.080814,-455.071597,-455.070653,-455.116198,32.421,-1598.82390601,-1608.14868975,-1617.631605758,-1484.271510551 +gdb_75367,CC1=CCC2COC1C2,2.58845,1.70315,1.35682,1.4591,82.98,-0.2267,0.0224,0.2492,1052.7586,0.185534,-387.116879,-387.109187,-387.108243,-387.148747,31.098,-2054.996593632,-2068.8344221001,-2080.689322128,-1912.3681904951 +gdb_103088,CC1(CO)C(O)C1C#N,2.36335,1.16794,1.10266,4.3867,73.54,-0.2692,0.0239,0.2931,1211.3764,0.145358,-439.079639,-439.069641,-439.068697,-439.114323,35.968,-1746.6907542791,-1756.414633743,-1766.490545756,-1625.321728553 +gdb_42935,O=C1C2NC2C1CC#N,3.19871,1.22243,0.97474,7.2297,69.94,-0.2537,-0.036,0.2177,1163.1731,0.112549,-416.784381,-416.77644,-416.775496,-416.8177,28.851,-1549.82800329,-1558.177010535,-1566.473934533,-1447.60678719 +gdb_93733,CC1CC(O)(CO1)C=O,3.31522,1.15733,1.07343,1.4255,72.51,-0.2583,-0.041,0.2173,1186.7572,0.157921,-460.18158,-460.172626,-460.171682,-460.215464,33.531,-1822.5879678291,-1833.855519433,-1844.524427451,-1694.083537264 +gdb_82321,OC1C2CC2CC11CC1,2.47855,1.71838,1.28329,1.5627,80.86,-0.2545,0.0801,0.3346,1062.7393,0.184291,-387.076695,-387.068702,-387.067758,-387.108763,32.829,-2029.780771976,-2043.4297202351,-2055.284620263,-1887.277870639 +gdb_113187,CC(C)C1(C)OC1CO,2.47331,1.01092,0.9247,2.2032,81.81,-0.2578,0.0761,0.3339,1441.2359,0.202731,-425.414494,-425.40353,-425.402586,-425.450776,40.143,-2104.7342119901,-2118.2953089891,-2131.336201027,-1951.2486481351 +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_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_41614,C1OC2C1C21CCCC1,3.76572,1.23498,1.10705,1.6313,81.84,-0.2264,0.0793,0.3057,1174.1646,0.184635,-387.059165,-387.051396,-387.050452,-387.092173,30.811,-2018.7805392061,-2032.570049481,-2044.424949509,-1876.8674963291 +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_55917,CC(=O)CC1CC2NC12,3.99951,0.93638,0.84755,2.475,79.2,-0.2282,-0.0043,0.2239,1412.723,0.169795,-403.1245,-403.115367,-403.114423,-403.159732,33.467,-1911.1746683771,-1923.219076123,-1934.480980146,-1777.034579483 +gdb_41963,C1CC2OCOC1C=C2,2.1932,2.11004,1.82376,1.9718,74.14,-0.2502,-0.0081,0.2421,900.0914,0.163242,-423.028834,-423.021929,-423.020985,-423.059978,28.422,-1863.4143308781,-1875.968275932,-1886.63718395,-1733.446549325 +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_103883,CCC1(C)OC1CC#N,3.43522,0.84261,0.76422,5.1547,80.45,-0.2773,0.0317,0.309,1548.2915,0.168444,-403.156151,-403.145939,-403.144995,-403.192273,36.37,-1931.0359557361,-1942.403281271,-1953.665185294,-1797.454349852 +gdb_16205,N=C1OCCC11CO1,3.14293,2.3496,1.5321,3.24,62.35,-0.2593,0.0039,0.2631,817.9512,0.119987,-399.793754,-399.786954,-399.78601,-399.824903,25.55,-1471.486014676,-1480.550382181,-1488.847933688,-1370.396824812 +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_38516,C1C2OC3C=C1C1C2C31,2.6532,2.54307,2.38058,1.3202,75.17,-0.2122,-0.0354,0.1767,741.1877,0.139809,-384.622072,-384.616779,-384.615835,-384.651223,24.375,-1745.1859876971,-1756.97499928,-1766.457915288,-1627.594566151 +gdb_114296,COC1CN2C(C#C)C12,2.33161,1.54948,1.13761,1.6881,77.97,-0.2341,0.0324,0.2665,1126.8763,0.146024,-401.846975,-401.83821,-401.837266,-401.880591,32.628,-1737.367853066,-1747.8660786361,-1757.941990649,-1615.5846714 +gdb_131828,c1nc(nn1CCO)O,4.77371,0.83248,0.74557,1.7839,67.19,-0.234,0.0086,0.2426,1460.9642,0.125771,-471.222937,-471.214442,-471.213498,-471.257071,30.329,-1539.403196273,-1548.2918612581,-1557.181781261,-1430.443788531 +gdb_125618,Cc1nc([nH]n1)CCO,4.63054,0.79628,0.71476,1.6083,74.83,-0.2469,0.0157,0.2626,1575.1226,0.14856,-435.301544,-435.29225,-435.291306,-435.337063,32.578,-1725.063029085,-1735.2280473761,-1745.303959389,-1603.857783208 +gdb_49976,O=CC1NC11C2CC1O2,3.83,1.1304,1.00557,2.1254,71.34,-0.25,-0.0316,0.2184,1164.7893,0.12305,-437.779562,-437.772015,-437.77107,-437.812022,28.671,-1558.732356,-1568.217154535,-1577.106447029,-1449.33871203 +gdb_117816,CCCC(C)(CO)C=O,2.46911,0.96549,0.85674,2.8513,82.21,-0.2411,-0.0174,0.2237,1506.7978,0.2019,-425.438964,-425.42738,-425.426436,-425.476324,40.819,-2120.0893572201,-2133.2613986391,-2146.3022906771,-1967.280248067 +gdb_30030,Cn1cnc2c1c[nH]c2,3.39984,1.66682,1.12642,3.6856,78.69,-0.1792,0.0173,0.1966,1030.3792,0.127978,-396.969897,-396.962578,-396.961634,-397.001615,28.187,-1653.970024439,-1663.597895026,-1672.487815029,-1544.006602297 +gdb_76155,CC1(N)C(N)C1(C)C#N,2.06861,1.44882,1.20122,4.7042,80.81,-0.2344,0.0357,0.2702,1166.0116,0.169677,-399.323855,-399.313363,-399.312418,-399.358339,38.915,-1875.396615233,-1886.587610739,-1897.848887253,-1740.426959441 +gdb_97561,CC(=O)C(O)C#CCO,3.11229,0.72159,0.63412,1.6615,74.39,-0.257,-0.0365,0.2205,1739.9431,0.131843,-458.939244,-458.928544,-458.9276,-458.9778,35.964,-1670.8625667191,-1679.257382121,-1688.740298129,-1558.660819974 +gdb_112534,OCC1NC(C#C)C1O,2.2844,1.24996,1.11792,2.4957,73.27,-0.239,0.0185,0.2575,1185.4547,0.14658,-439.0118,-439.00251,-439.001565,-439.046372,34.544,-1704.121171228,-1714.289327064,-1724.364611568,-1582.6818644941 +gdb_78849,CC1C2C3C2C2(C)C3C12,3.22825,1.55669,1.34882,0.1639,84.94,-0.2112,0.094,0.3052,1057.6789,0.183474,-349.923101,-349.915335,-349.914391,-349.954764,31.973,-2070.075007393,-2083.8670277041,-2095.721927732,-1927.5739885831 +gdb_46630,O=C1NCC2=CCCC12,2.90731,1.60428,1.09532,3.5914,78.23,-0.2281,0.0104,0.2384,1086.8679,0.150865,-402.004384,-401.99698,-401.996036,-402.036372,28.945,-1836.143417247,-1847.495682566,-1857.571594579,-1713.338650929 +gdb_49217,O=CC1=CCC(C1)C#C,3.91783,0.93712,0.78279,3.1573,83.67,-0.2523,-0.0595,0.1928,1403.2455,0.135007,-384.685712,-384.677182,-384.676238,-384.71929,31.628,-1785.1206604571,-1794.878425407,-1804.361341415,-1670.3072212541 +gdb_100952,COC(CO)C(O)CO,2.65966,0.91985,0.80396,3.1365,71.59,-0.2447,0.0657,0.3104,1498.2622,0.179846,-498.471682,-498.460609,-498.459665,-498.508392,38.973,-1867.6111110701,-1879.325449082,-1891.18034911,-1727.253035495 +gdb_99396,C(C=O)NCC(=O)CO,4.63257,0.60447,0.57009,3.2849,70.01,-0.2474,-0.0382,0.2092,1884.0636,0.144061,-476.22368,-476.213336,-476.212392,-476.261142,34.873,-1700.4019253851,-1709.908059226,-1719.983971239,-1580.520095989 +gdb_89158,CC1OC2(C)C(C)OC12,2.16868,1.68254,1.33516,1.2577,78.51,-0.2394,0.0687,0.308,1104.3307,0.180549,-424.20675,-424.197534,-424.19659,-424.240127,35.167,-1974.7156022081,-1987.5964794511,-1999.451379479,-1832.77808648 +gdb_57404,CC(C)(O)C1C2CC1O2,2.99746,1.18977,1.17528,3.0405,78.55,-0.2297,0.0568,0.2866,1191.1513,0.180243,-424.151909,-424.142687,-424.141743,-424.186624,35.712,-1940.3023811391,-1953.1794933281,-1965.034393356,-1799.204472453 +gdb_35412,N#CC1OC2C3CN3C12,3.18519,1.62804,1.35714,3.9317,68.08,-0.2531,-0.0135,0.2396,934.6835,0.113651,-416.724422,-416.717588,-416.716644,-416.755725,26.588,-1512.203191159,-1521.246850867,-1529.543774865,-1408.716916915 +gdb_38155,C1C2C=CC=CC=CC12,2.26367,1.94022,1.31604,0.4877,89.09,-0.1998,-0.0332,0.1666,1027.4627,0.161989,-348.742637,-348.735187,-348.734243,-348.774126,30.394,-1957.174843131,-1969.3880507981,-1980.056958816,-1827.9355995271 +gdb_108856,CC1CC(O)C=C1CO,2.08947,1.2621,0.84856,3.266,81.38,-0.234,0.0209,0.2549,1392.9642,0.181626,-424.233847,-424.224011,-424.223066,-424.268764,36.479,-1991.7192135811,-2004.2110352441,-2016.0653077631,-1850.748061713 +gdb_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_75666,CC1C(=O)N2CC12C#N,2.85207,1.3418,1.11999,3.5653,71.15,-0.2722,-0.0427,0.2294,1091.6708,0.111871,-416.800743,-416.79259,-416.791646,-416.833584,29.804,-1560.0953055481,-1568.311280885,-1576.608204883,-1457.574140146 +gdb_63947,CC1(C)CC2COC1O2,2.70948,1.66158,1.48434,1.6789,76.21,-0.25,0.0812,0.3312,1012.3005,0.184044,-424.244694,-424.236726,-424.235782,-424.276577,32.34,-1998.5258037041,-2012.1898121791,-2024.044712207,-1855.65078953 +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_101784,CCC(C)OCC(N)=O,2.3969,1.01975,0.78947,3.3806,79.3,-0.2334,0.034,0.2675,1512.759,0.191871,-441.522644,-441.511687,-441.510743,-441.559336,39.53,-2023.9951389961,-2036.671448305,-2049.119344338,-1877.144227798 +gdb_4173,C1CC12C(=NO)CN2,3.74758,1.60217,1.24656,1.1709,70.0,-0.2176,0.0023,0.22,972.2368,0.12998,-379.833171,-379.825482,-379.824538,-379.865176,28.917,-1483.949598434,-1493.3446631821,-1502.235210694,-1376.659992141 +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_13263,CC#CCC1CCO1,6.29305,0.87968,0.80822,1.4707,77.24,-0.2346,0.0572,0.2918,1442.5426,0.152384,-347.762785,-347.753675,-347.752731,-347.798963,30.781,-1736.9900926481,-1747.2718276131,-1757.348367135,-1619.5643334781 +gdb_120167,COCC1C2CC1(C)O2,3.13911,1.05097,0.91832,2.5917,80.1,-0.231,0.0799,0.3109,1367.3999,0.180578,-424.14874,-424.139343,-424.138399,-424.183445,34.686,-1938.313805118,-1951.081103232,-1962.93600326,-1797.2096213421 +gdb_89416,CC1CC2(O)CC2C1O,2.69154,1.41385,1.0876,1.3155,77.65,-0.2502,0.0648,0.315,1173.7026,0.18221,-424.21978,-424.210774,-424.20983,-424.252937,35.682,-1982.8920444781,-1995.9046986111,-2007.7595986391,-1840.81647677 +gdb_26901,NC1=C(O)C=NC(=N)O1,3.16551,1.47763,1.01109,5.1638,72.48,-0.203,-0.0428,0.1602,1084.5468,0.101445,-470.031289,-470.023282,-470.022338,-470.0638,30.209,-1419.4849713551,-1426.902755244,-1434.606683237,-1322.878078278 +gdb_57760,CC(C)C#CC(N)C#N,2.80953,0.71996,0.65432,2.9565,85.8,-0.2672,0.0065,0.2736,1800.493,0.157683,-382.051106,-382.040356,-382.039412,-382.088721,37.479,-1853.1909542501,-1863.3321271991,-1874.001035217,-1727.1796169421 +gdb_24629,C1NC11CN2C=CC=C12,4.27364,1.32997,1.10345,0.9309,81.86,-0.1984,0.0415,0.2399,1090.957,0.138701,-380.83936,-380.832215,-380.831271,-380.871185,28.055,-1720.66105345,-1731.287290856,-1740.770206864,-1604.387400804 +gdb_10232,COC(CO)CCO,2.73771,1.16772,0.91252,2.1473,67.73,-0.2487,0.0692,0.3179,1305.0978,0.174844,-423.254516,-423.244375,-423.243431,-423.290238,35.126,-1771.8613952871,-1783.272018943,-1794.534550475,-1640.266482897 +gdb_47927,C1CNC(=O)CCOC1,2.22167,1.60488,1.12813,2.8595,75.74,-0.2372,0.0272,0.2644,1133.0745,0.173889,-440.319418,-440.311194,-440.31025,-440.35222,31.976,-1896.8116148761,-1909.425800794,-1920.687704817,-1760.89065544 +gdb_131102,OC(C#C)C1=NNC=C1,3.38709,1.13878,0.98589,3.6437,72.68,-0.251,0.0063,0.2573,1189.5664,0.112851,-416.780867,-416.772493,-416.771549,-416.814538,30.743,-1547.622936664,-1555.7002325121,-1563.99715651,-1445.6226037321 +gdb_80519,OC1C2CC(O)C12C#N,2.35766,1.43623,1.27822,4.0763,70.57,-0.2695,0.0092,0.2788,1053.3217,0.124702,-437.8652,-437.857112,-437.856168,-437.897661,30.972,-1612.4709717421,-1621.616287908,-1630.506207911,-1503.077955281 +gdb_72819,CC12CNC1C(=N)OC2,2.63127,1.56096,1.30541,3.5292,76.48,-0.2362,0.0212,0.2574,1056.0308,0.161438,-419.20296,-419.194964,-419.19402,-419.23539,31.001,-1811.8048531731,-1823.6735583991,-1834.342466417,-1682.283858028 +gdb_125637,CC1=NNC(OC=N)=C1,5.27889,0.87161,0.76008,2.2338,75.67,-0.2331,-0.0027,0.2303,1451.2597,0.124735,-434.085282,-434.076655,-434.075711,-434.11942,30.625,-1589.699297641,-1598.505758947,-1607.39567895,-1480.998423607 +gdb_122767,C[NH2+]CC[N-]C(=O)C#N,5.80026,0.56038,0.51739,20.0245,81.43,-0.1708,-0.0374,0.1334,2048.8906,0.147487,-435.208865,-435.198707,-435.197763,-435.246045,34.037,-1666.906122474,-1676.5289729891,-1686.6048850021,-1546.743169046 +gdb_39192,C1C2OCC3C=CC1C23,2.52532,2.30122,1.56316,1.3806,78.77,-0.238,0.0201,0.2581,901.1916,0.163263,-385.897226,-385.890824,-385.88988,-385.927777,27.025,-1917.504979169,-1930.375188759,-1941.044096777,-1787.421108451 +gdb_20066,C1CC1C1CCCO1,5.02396,1.30218,1.11126,1.4667,75.36,-0.2364,0.0894,0.3257,1116.4759,0.178665,-349.000224,-348.992405,-348.991461,-349.033201,29.301,-1885.6425821851,-1898.5115367571,-1909.774068289,-1752.8372049341 +gdb_117102,CCNC(=O)C(N)C#C,2.46104,1.03245,0.77246,3.5266,79.41,-0.2379,0.0223,0.2602,1500.2508,0.157625,-419.200121,-419.189539,-419.188595,-419.237019,37.507,-1810.0233551221,-1820.269322074,-1830.938230092,-1683.306070189 +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_76013,CC1C(C#N)C1(C)C#N,2.5268,1.20292,1.06515,2.8364,78.82,-0.2999,-0.0125,0.2874,1195.7028,0.134666,-380.896698,-380.88717,-380.886226,-380.930962,33.916,-1756.641164492,-1765.7720479511,-1775.254963959,-1641.8980062971 +gdb_104001,CCC1(O)CN2CC12C,2.6024,1.32232,1.18352,2.3852,81.58,-0.2232,0.0622,0.2854,1200.1508,0.192333,-404.310646,-404.300864,-404.29992,-404.344657,37.468,-2027.6403387771,-2041.05459867,-2053.502494703,-1879.363099622 +gdb_98503,COC(=O)C1(CO1)C#C,2.42771,1.45488,0.97338,2.6398,68.99,-0.2671,-0.0192,0.2479,1181.5049,0.109019,-457.725493,-457.71627,-457.715326,-457.760233,32.335,-1537.074510374,-1544.6190510811,-1552.915975079,-1435.849151057 +gdb_90179,OC1CC23CCC2(C1)N3,3.44865,1.30804,1.22555,1.8515,77.97,-0.2134,0.0653,0.2787,1098.9354,0.173053,-403.101696,-403.09397,-403.093026,-403.133492,31.604,-1896.8649531411,-1909.7922660501,-1921.054170073,-1760.568743323 +gdb_16418,CC1CCC2CC1O2,3.16269,2.16869,1.80018,1.6605,73.15,-0.2346,0.0808,0.3154,847.7946,0.179846,-349.004428,-348.997428,-348.996484,-349.035177,28.459,-1888.2806300211,-1901.6635144641,-1912.926045996,-1754.077162718 +gdb_17233,O=CC12CC3CN1C23,5.16399,1.72799,1.54491,3.4073,66.23,-0.25,-0.0288,0.2212,823.905,0.119614,-362.60209,-362.595761,-362.594817,-362.632594,24.347,-1487.890982463,-1497.2515342161,-1505.549085723,-1386.653072966 +gdb_53457,CC#CCC#CC(C)O,3.83157,0.53311,0.48191,1.6096,89.48,-0.2452,0.0367,0.2819,2293.0433,0.15531,-385.835842,-385.824371,-385.823427,-385.875799,38.462,-1878.9859667131,-1888.6753331821,-1899.3442412,-1754.804445649 +gdb_9229,CC(=NCC#N)OC,3.95997,1.19905,1.0768,3.6273,67.57,-0.2692,0.005,0.2743,1124.0881,0.128706,-379.937828,-379.92873,-379.927786,-379.972353,30.838,-1549.6228078471,-1558.133712414,-1567.024259926,-1443.9145242341 +gdb_103686,CC1(CN(C1)C=O)OC,3.85052,0.89486,0.86082,4.9744,78.57,-0.24,0.0267,0.2666,1424.9268,0.168866,-440.286032,-440.27615,-440.275206,-440.321815,35.026,-1875.861599402,-1887.435375398,-1898.697279421,-1741.8112442951 +gdb_65413,CC1(NC1CC#C)C#N,3.74256,0.86087,0.77964,2.6981,80.62,-0.2661,0.0109,0.277,1457.6052,0.133961,-380.827336,-380.817792,-380.816848,-380.862129,34.437,-1713.115885234,-1722.2367285491,-1731.719644557,-1598.7046793 +gdb_34837,C#CC1C2OC1C2C#C,3.67058,1.15432,0.96917,1.5804,78.85,-0.2505,0.0227,0.2732,1185.2811,0.109969,-383.341654,-383.333711,-383.332767,-383.374062,30.751,-1569.5637888491,-1577.912796094,-1586.209720092,-1467.387125888 +gdb_133443,FC1=NOC(=N)NC1=N,3.24375,1.46754,1.01041,0.7889,63.0,-0.2643,-0.0759,0.1884,1041.364,0.077696,-510.067953,-510.060762,-510.059818,-510.100078,26.757,-1197.327960085,-1203.480058321,-1209.997994304,-1113.628927138 +gdb_78659,CC1C2C(O)C3N2C13C,2.39229,1.68197,1.32205,2.2952,77.81,-0.2471,0.0549,0.302,1062.6625,0.170445,-403.09758,-403.088765,-403.087821,-403.130653,33.768,-1894.2821260971,-1906.5260817051,-1917.787985728,-1758.787245272 +gdb_107820,CCC12CC3C(OC1)C23,3.20958,1.4227,1.24032,1.722,80.52,-0.2241,0.0812,0.3054,1101.9319,0.183922,-387.06502,-387.057148,-387.056204,-387.097176,31.708,-2022.4546044011,-2036.1794812491,-2048.034381277,-1880.0069238561 +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_97833,OCC#CC1CCC1=O,4.00316,0.68162,0.61647,2.3133,80.02,-0.2386,-0.0272,0.2114,1780.0842,0.133857,-421.795798,-421.786261,-421.785317,-421.832609,33.096,-1717.5247634681,-1726.6499993461,-1736.132915354,-1604.48403719 +gdb_10444,C#CCC1(CO1)C#C,2.85918,1.77241,1.27442,1.9035,68.69,-0.2626,0.0194,0.282,954.9912,0.103447,-345.305657,-345.297435,-345.29649,-345.338436,30.076,-1450.823398324,-1458.1081503051,-1465.812078298,-1358.0066596071 +gdb_132669,c1cc(c(cc1F)F)O,3.1494,1.28946,0.91488,0.6859,64.11,-0.2232,-0.0137,0.2094,1121.7106,0.088519,-505.877768,-505.870709,-505.869765,-505.909215,27.572,-1439.5087835451,-1446.6341482401,-1453.7450802281,-1349.7624463651 +gdb_93692,CC1CCC(C)(C)CO1,3.01389,1.12957,1.04334,1.1502,88.88,-0.2407,0.0787,0.3194,1337.1887,0.228993,-389.521089,-389.511348,-389.510403,-389.554645,38.683,-2307.9567666941,-2324.0630401971,-2338.289296736,-2139.6456752051 +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_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_17042,OC1C2OC1C2C=O,4.02592,1.7278,1.41123,2.3569,58.02,-0.256,-0.0455,0.2105,855.0534,0.105946,-419.600921,-419.594082,-419.593138,-419.632339,25.505,-1362.7525101741,-1370.903852084,-1378.608407586,-1268.569684364 +gdb_8803,CNC(=N)C(=O)OC,5.10386,1.2189,0.99623,1.7371,64.4,-0.2253,-0.0358,0.1894,1160.1545,0.129371,-417.095271,-417.085776,-417.084832,-417.130813,31.348,-1511.743854571,-1520.005010556,-1528.895558068,-1406.417723939 +gdb_70698,CC12NC1CCOC2=N,2.25586,1.91997,1.23739,3.3851,76.89,-0.2498,0.0163,0.2661,1053.0421,0.161226,-419.203656,-419.195538,-419.194594,-419.236217,31.574,-1812.2415994371,-1824.0337485651,-1834.702656583,-1682.802807971 +gdb_4676,Cc1ccc([nH]1)C#C,5.95977,1.32688,1.09265,2.0025,81.59,-0.1934,0.0027,0.196,1053.0685,0.11893,-325.544761,-325.537005,-325.536061,-325.576717,28.927,-1588.592371765,-1597.0580956841,-1605.355647191,-1488.521629008 +gdb_55006,CC(=O)C1OC1C(N)=O,2.58655,1.19411,1.13195,3.8444,66.48,-0.2467,-0.0289,0.2178,1162.5729,0.121203,-475.047447,-475.037877,-475.036932,-475.083068,33.433,-1590.1567517021,-1598.371472021,-1607.260764515,-1482.4906400091 +gdb_27145,CC1=C(NC=C1)C1CN1,2.78741,1.40552,0.98969,0.836,83.04,-0.2012,0.038,0.2392,1203.9633,0.161248,-382.082643,-382.074019,-382.073075,-382.116519,32.23,-1872.9807055831,-1884.4559626661,-1895.124870684,-1744.623112124 +gdb_73913,CC1=C(CC2NC12)C#N,2.91214,1.3979,1.0255,5.4602,81.84,-0.2468,-0.039,0.2079,1147.7312,0.137278,-380.882176,-380.874152,-380.873208,-380.914723,30.334,-1747.528478794,-1757.603135789,-1767.086051797,-1631.707887646 +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_116342,OCC1COCC2CC12,2.84014,1.26769,0.97132,2.5517,77.63,-0.2417,0.0735,0.3152,1248.4753,0.184414,-424.207514,-424.199001,-424.198057,-424.240658,32.975,-1975.1950190841,-1988.5170351541,-2000.371935182,-1833.111293759 +gdb_21583,c1c(nnn1C=O)N,7.86698,1.33013,1.13916,5.6744,61.22,-0.2304,-0.0651,0.1653,953.9673,0.084708,-410.843533,-410.836679,-410.835734,-410.874611,24.702,-1193.586123918,-1199.949692687,-1206.46762867,-1111.840526488 +gdb_25045,N=C1OC=C(C=N1)C#C,5.79334,1.05652,0.89356,4.2079,80.94,-0.2341,-0.0778,0.1562,1200.713,0.089174,-415.597484,-415.589996,-415.589051,-415.629876,27.997,-1432.891073631,-1439.747236965,-1446.857541444,-1343.45911846 +gdb_87850,CN1CC11CC2CC1O2,3.48759,1.35021,1.26462,2.3846,78.87,-0.2231,0.0896,0.3128,1087.431,0.172091,-403.090929,-403.083289,-403.082345,-403.122776,30.875,-1890.1085637381,-1903.089842421,-1914.351746444,-1753.844356879 +gdb_1155,CC(C)(C#N)C#N,3.35412,2.25246,1.91282,4.3801,58.13,-0.3385,-0.0115,0.327,730.2332,0.10053,-303.527274,-303.519632,-303.518688,-303.5586,26.766,-1332.863001486,-1339.621900925,-1346.734087931,-1247.9014204311 +gdb_104443,CC1(OCCCO1)CO,2.3787,1.38049,1.30805,3.3194,74.18,-0.2544,0.0772,0.3316,1134.4374,0.182452,-461.366852,-461.357819,-461.356875,-461.400095,35.017,-1938.5051953631,-1951.500279244,-1963.355179272,-1796.227569757 +gdb_15987,CCC1OCC11CC1,3.61634,1.49098,1.20921,1.6506,75.38,-0.2388,0.0763,0.3151,1076.8973,0.176494,-348.975551,-348.967166,-348.966222,-349.008537,31.27,-1870.160052628,-1882.6738371061,-1893.936368638,-1737.360322958 +gdb_20473,C1OC1C1=NC=NO1,6.58095,1.51489,1.34091,2.2238,56.48,-0.2865,-0.0419,0.2446,860.9316,0.084869,-414.628264,-414.622069,-414.621125,-414.659358,21.802,-1219.3779988361,-1226.1557235451,-1232.674287037,-1138.0026317161 +gdb_49117,O=CC1=C2NCC2OC1,3.30979,1.31371,0.99459,4.4297,77.06,-0.2306,-0.049,0.1816,1142.4781,0.125388,-437.853447,-437.845914,-437.84497,-437.885792,28.074,-1605.0958584651,-1614.589442126,-1623.479362129,-1495.63005096 +gdb_101801,COC(C)COC(N)=O,3.56782,0.74534,0.73463,2.363,73.04,-0.255,0.0583,0.3133,1651.48,0.168456,-477.458176,-477.447361,-477.446417,-477.496105,37.482,-1847.2076559351,-1858.1953385251,-1869.4572425481,-1714.24791147 +gdb_98267,CCC(=O)N(C)C(C)C,2.93945,0.92343,0.8423,3.3092,87.35,-0.2307,0.0384,0.2691,1559.2424,0.214709,-405.591874,-405.580233,-405.579289,-405.629392,41.196,-2203.770819915,-2217.7956460651,-2231.429534108,-2044.323293051 +gdb_33579,C1CC(OC1)(C#N)C#N,2.17776,1.60859,1.20316,5.5677,69.72,-0.3031,-0.0284,0.2747,1059.2015,0.113023,-416.824931,-416.816712,-416.815768,-416.858417,29.41,-1575.27349324,-1583.4480529831,-1591.744976981,-1473.157071143 +gdb_51273,C1C=C(CC1=O)CC=O,3.63324,0.90884,0.77848,3.5008,76.23,-0.2477,-0.0389,0.2089,1420.7739,0.133935,-421.869967,-421.861212,-421.860268,-421.905464,30.996,-1764.066478489,-1773.6824264051,-1783.165342413,-1650.201205385 +gdb_1504,CCCC(=O)C=O,5.05847,1.42126,1.1325,1.1132,58.44,-0.2506,-0.0939,0.1567,1011.9019,0.122047,-345.681183,-345.672963,-345.672018,-345.714683,27.451,-1453.298921329,-1461.472226054,-1469.769777561,-1356.434749562 +gdb_92243,CC1CC2OC3CCC123,2.59667,1.63752,1.30177,1.7627,81.63,-0.2308,0.0697,0.3005,1078.113,0.183273,-387.046187,-387.038227,-387.037283,-387.078442,31.888,-2010.636727404,-2024.3063834601,-2036.161283488,-1868.25117025 +gdb_128124,Cc1c(c([nH]n1)NC)N,3.13268,1.21261,0.8989,2.3081,80.51,-0.1846,0.0517,0.2363,1314.8603,0.160381,-415.401036,-415.391092,-415.390148,-415.436004,35.534,-1775.224216018,-1785.8699062031,-1796.538814221,-1646.935648549 +gdb_22897,CC1COC(=O)C1=NO,2.3192,1.59254,1.06741,4.1723,69.69,-0.2563,-0.0588,0.1975,1116.9634,0.123942,-475.018995,-475.010576,-475.009632,-475.052445,30.754,-1572.3028656341,-1581.2398488121,-1590.1297688151,-1463.274431902 +gdb_85463,CC1CC(=O)CC1C#C,2.26139,1.40755,1.07806,2.7289,80.57,-0.2386,-0.0171,0.2215,1188.1259,0.157795,-385.897206,-385.88822,-385.887276,-385.930938,34.213,-1917.492428989,-1928.741155323,-1939.410063341,-1789.4046644001 +gdb_49372,N=C1OC(C#N)C1C=O,2.39285,1.56173,1.05704,4.2491,65.04,-0.2817,-0.0562,0.2255,1070.3306,0.087734,-452.745645,-452.737482,-452.736538,-452.779439,28.155,-1389.187581817,-1395.619549067,-1402.730481055,-1300.379370592 +gdb_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_109645,NC1C(CO)C1(O)C#N,2.02758,1.38057,1.0443,4.0426,70.84,-0.2418,-0.0007,0.2411,1192.2127,0.135096,-455.11759,-455.107916,-455.106971,-455.15213,35.12,-1621.9011769941,-1630.939189121,-1640.42147762,-1506.819163939 +gdb_81460,CC1C2CN3CC3C1O2,2.31526,1.91258,1.62196,2.5638,77.04,-0.2187,0.0711,0.2898,960.3518,0.173515,-403.092996,-403.085662,-403.084717,-403.124347,30.143,-1891.4056248411,-1904.5789212781,-1915.840197792,-1754.830173518 +gdb_45326,O=C1OC2CC=CCC12,3.30403,1.449,1.10923,4.0988,72.08,-0.2584,0.0042,0.2627,1070.2986,0.138234,-421.868105,-421.860808,-421.859864,-421.900551,27.871,-1762.8980567311,-1773.428912769,-1782.911828777,-1647.118253668 +gdb_115709,CC(O)C1OCC1CO,2.48234,1.13371,0.84652,1.2691,74.77,-0.2404,0.0653,0.3056,1395.0517,0.180665,-461.333066,-461.322763,-461.321819,-461.368973,36.93,-1917.3041762891,-1929.50232374,-1941.357223768,-1776.698234659 +gdb_40439,C1NC1C12CC1OCO2,4.02984,1.22379,1.09731,1.488,71.21,-0.2235,0.0729,0.2965,1129.0313,0.148715,-439.026106,-439.018447,-439.017503,-439.058515,29.533,-1713.0983149821,-1724.289937997,-1734.36585001,-1590.301706281 +gdb_98356,CCC(=O)N(C)CC=O,3.71887,0.80584,0.70561,3.8362,78.46,-0.2434,-0.0306,0.2128,1620.9064,0.167506,-440.324318,-440.313414,-440.31247,-440.362015,36.774,-1899.8864089761,-1910.818870774,-1922.080774797,-1767.037106095 +gdb_33305,C#CC#CC1=CCCC1,7.19602,0.64764,0.60209,1.3916,107.91,-0.2192,-0.0424,0.1767,1800.3903,0.13577,-347.526636,-347.517994,-347.51705,-347.560411,32.129,-1821.974891536,-1831.6630029871,-1841.145918995,-1707.541095278 +gdb_97886,CCC#CCC(=O)OC,7.11887,0.52995,0.49989,1.4163,82.25,-0.2466,0.0157,0.2622,2218.2478,0.156099,-423.038318,-423.027328,-423.026384,-423.077413,36.386,-1869.3656262341,-1879.3561970231,-1890.0251050411,-1744.3871687401 +gdb_89183,CC1OC2(C)C1C2(C)O,2.50062,1.39225,1.17104,2.1248,79.58,-0.2261,0.0719,0.2979,1183.0859,0.179222,-424.196758,-424.186915,-424.185971,-424.230449,37.645,-1968.4455322801,-1980.93296138,-1992.787861408,-1826.7050543781 +gdb_39006,C1C2CC=C3CC=CC123,3.11587,1.76032,1.29494,0.1671,87.45,-0.2063,0.0214,0.2276,1007.3544,0.162009,-348.761295,-348.754459,-348.753515,-348.792052,28.953,-1968.8829060531,-1981.4814042461,-1992.150312264,-1839.1843258611 +gdb_83226,CC1(O)CCC2C(O)C12,2.37676,1.58986,1.34902,1.3577,77.41,-0.2477,0.0669,0.3145,1069.7843,0.182401,-424.223942,-424.214986,-424.214042,-424.256742,35.601,-1985.5037369361,-1998.5477665191,-2010.402666547,-1843.204148515 +gdb_15480,O=C1OCCC1C#N,2.95721,2.07594,1.47734,5.1799,57.82,-0.2893,-0.0216,0.2677,833.2778,0.097106,-398.653773,-398.646956,-398.646011,-398.685325,24.23,-1383.9892972611,-1391.265891625,-1398.376823613,-1296.523955296 +gdb_116381,CCC1CCCNC1=O,2.39741,1.31476,0.89725,3.6075,82.96,-0.235,0.0318,0.2668,1349.4,0.196432,-404.409568,-404.400387,-404.399443,-404.443903,34.642,-2089.714784075,-2103.5061768771,-2115.95407291,-1941.6408578361 +gdb_29767,Cn1cc(c(c1)O)C#N,3.16485,1.24016,0.89606,5.6659,77.27,-0.2163,-0.0079,0.2084,1228.7749,0.113414,-416.859005,-416.850452,-416.849508,-416.892777,30.729,-1596.6552349061,-1604.620206643,-1612.917130641,-1494.718280383 +gdb_51283,O=CCC1=CCC2CC12,3.47938,1.03467,0.91051,2.5457,82.53,-0.2288,-0.0282,0.2006,1318.5357,0.159295,-385.900546,-385.892219,-385.891275,-385.934847,31.126,-1919.5883090491,-1931.2505638141,-1941.919471832,-1791.8575970811 +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_17345,CC1CC1C1CC1C,3.94264,1.22792,1.04183,0.0,83.25,-0.2392,0.0899,0.3292,1229.2093,0.199791,-313.049068,-313.040015,-313.03907,-313.082912,34.125,-2052.62586463,-2066.498206093,-2078.946102126,-1907.2495995821 +gdb_90415,CC1CC2C(C)C(=O)N12,2.40203,1.6061,1.26027,3.4413,78.82,-0.2324,0.0021,0.2346,1098.7206,0.17093,-403.149666,-403.140944,-403.14,-403.182977,33.003,-1926.9665598711,-1939.2688738161,-1950.530777839,-1791.6210261881 +gdb_2124,C1C(=O)C(=O)CN1,3.68913,3.23624,1.80482,3.3467,50.7,-0.2199,-0.0939,0.126,652.3785,0.090604,-360.526225,-360.520067,-360.519123,-360.556546,21.993,-1207.799830277,-1214.600772819,-1221.11996382,-1128.6891431381 +gdb_112378,CNC1CC(=N)OC1=O,3.41121,1.19212,0.91377,2.9876,71.12,-0.2419,-0.0153,0.2266,1247.3026,0.136586,-455.186142,-455.17767,-455.176726,-455.219781,30.971,-1664.918173962,-1674.710451907,-1684.193367915,-1549.270775298 +gdb_107193,OCC12CN1C1C(O)C21,3.53149,1.23975,1.14158,2.1119,71.34,-0.2273,0.0548,0.2821,1114.2889,0.147206,-438.977069,-438.968856,-438.967911,-439.009752,32.076,-1682.327156149,-1693.1711391781,-1703.246423682,-1559.702484914 +gdb_60920,OC(C=O)C1=NCCO1,3.77045,1.08691,0.90647,3.0887,66.72,-0.2573,-0.0371,0.2202,1253.057,0.123797,-475.037979,-475.029428,-475.028484,-475.072549,29.796,-1584.2154964901,-1593.06964848,-1601.959568483,-1475.889872838 +gdb_101148,COC(C)C1=CCCC1,3.3418,0.89654,0.87992,0.9328,89.26,-0.2281,0.03,0.258,1507.5125,0.20509,-388.300796,-388.290695,-388.28975,-388.336595,36.644,-2170.063546471,-2184.1668112461,-2197.207075775,-2016.5309194411 +gdb_92413,CC1CC2CCC12C=O,2.15417,1.54768,1.20311,2.8483,83.24,-0.2429,-0.0238,0.2191,1151.7558,0.182094,-387.082416,-387.073578,-387.072634,-387.11617,33.591,-2033.3707509651,-2046.4894541191,-2058.344354147,-1891.9258298021 +gdb_61654,CC(CC1CCO1)C#N,3.5889,0.82016,0.7688,4.6913,79.9,-0.2593,0.0382,0.2975,1541.5921,0.170623,-403.150928,-403.141336,-403.140392,-403.186714,33.948,-1927.7584762291,-1939.5148573441,-1950.776761367,-1793.9660273211 +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_71445,CC12CN3C1C2OC3=O,4.19458,1.44095,1.29319,5.1604,67.61,-0.2541,0.0081,0.2622,983.9484,0.125286,-437.87177,-437.864779,-437.863835,-437.903029,27.452,-1616.5937058721,-1626.4273994111,-1635.317319414,-1506.446423593 +gdb_42820,O=C1C2CC3(CN3)C1N2,3.17654,1.46637,1.31998,2.935,72.77,-0.2341,-0.0052,0.229,1005.3774,0.138336,-417.958739,-417.951688,-417.950744,-417.990202,28.203,-1658.896597598,-1669.581193341,-1679.064109349,-1542.139763022 +gdb_91315,CC1(C)CC2CC(O)C12,2.39492,1.48519,1.19434,1.622,84.68,-0.251,0.0649,0.3159,1170.3868,0.205731,-388.266537,-388.257496,-388.256552,-388.299494,36.514,-2148.5657156401,-2163.3341399551,-2176.375031993,-1993.2497080321 +gdb_17868,O=C1C2CC1N=CN2,3.47705,2.25284,2.13491,4.2731,61.77,-0.217,-0.021,0.196,706.711,0.109698,-378.716397,-378.71035,-378.709406,-378.746335,23.825,-1411.015482382,-1419.6638114201,-1427.368366922,-1315.799776758 +gdb_42062,C1CC=CC=CCC=C1,2.12972,1.74777,1.07249,0.1548,92.12,-0.2261,-0.0024,0.2236,1170.0739,0.184878,-349.957539,-349.949353,-349.948409,-349.989903,32.784,-2091.685162335,-2105.213628866,-2117.068528894,-1949.6240273341 +gdb_19304,C(CC1CO1)C1CO1,6.49941,0.84421,0.84186,2.3167,68.73,-0.2643,0.0978,0.3621,1387.6526,0.152748,-384.892199,-384.883945,-384.883001,-384.926146,29.221,-1681.5226896111,-1692.340944771,-1702.417484293,-1562.4409341901 +gdb_50322,O=CN1CC2NC2C=C1,3.71463,1.25956,1.06029,4.8472,77.7,-0.2142,-0.0101,0.2041,1125.2051,0.138728,-418.015958,-418.008551,-418.007607,-418.048098,28.569,-1694.802035069,-1705.263237608,-1714.746153616,-1578.470024086 +gdb_26518,CC12CC1N1C=NC=C21,3.89913,1.46649,1.2259,4.0737,78.88,-0.2145,0.0167,0.2312,1029.539,0.138046,-380.843198,-380.83603,-380.835085,-380.874659,28.169,-1723.069432992,-1733.681237691,-1743.16352619,-1606.5673670701 +gdb_82004,CC1N2CC2C1(C)C#N,2.46178,1.41556,1.29735,4.2783,79.09,-0.2499,0.0298,0.2798,1097.2108,0.158904,-382.042298,-382.033475,-382.032531,-382.075269,33.601,-1847.6638549781,-1859.0142377701,-1869.683145788,-1718.738365874 +gdb_49414,O=CC1C2C3C=CC1N23,3.17403,1.7024,1.45003,1.5886,71.35,-0.2195,-0.0283,0.1913,914.7534,0.125208,-400.706631,-400.699767,-400.698823,-400.738161,26.741,-1649.6433498841,-1659.5573645751,-1668.447284578,-1539.9221462161 +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_90108,OC1CC23OC(C2O)C13,2.91548,1.51581,1.34717,3.1479,69.48,-0.2389,0.0421,0.281,993.7379,0.134548,-458.800994,-458.793396,-458.792451,-458.832535,30.816,-1584.1094474691,-1594.450795789,-1603.933084288,-1467.5057250891 +gdb_128870,C(#Cc1n[nH]nn1)C#N,10.27879,0.68839,0.64518,5.362,76.84,-0.291,-0.0884,0.2027,1537.8268,0.056318,-426.611455,-426.604531,-426.603587,-426.643745,23.817,-1132.521340601,-1137.064505761,-1142.396449734,-1062.4135250851 +gdb_47411,C1CNC(=O)C12COC2,2.7494,1.53329,1.17845,4.6607,71.6,-0.246,0.0214,0.2675,1068.0643,0.149844,-439.108265,-439.100335,-439.099391,-439.141235,29.545,-1764.6538269131,-1775.675394989,-1785.751307002,-1642.209250761 +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_83885,CN1CCOC2C(O)C12,2.19531,1.77632,1.31164,3.136,75.22,-0.2111,0.0703,0.2814,1058.8428,0.17217,-440.241044,-440.232827,-440.231883,-440.27355,32.238,-1847.63122451,-1860.249802991,-1871.511707014,-1711.52452241 +gdb_93520,CC1NC(=O)OCC1O,2.4436,1.54562,1.15148,4.1707,68.38,-0.2579,0.0449,0.3028,1096.7319,0.148706,-476.272864,-476.264276,-476.263332,-476.306171,32.324,-1731.2653280411,-1741.873367686,-1751.949279699,-1608.77619875 +gdb_61776,CC(NC=O)C(N)C#N,1.98113,1.32104,0.9099,5.8244,73.59,-0.2567,0.0109,0.2676,1300.4562,0.146605,-435.295242,-435.284974,-435.284029,-435.331781,35.856,-1721.108467367,-1730.662291892,-1740.737576396,-1600.54328067 +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_130142,C(#N)c1c(c(n[nH]1)N)N,3.41872,1.29242,0.94094,3.297,74.34,-0.2095,-0.0285,0.181,1149.1454,0.103412,-429.078436,-429.069899,-429.068954,-429.11144,31.033,-1424.870881102,-1431.956085221,-1439.659385705,-1328.469183468 +gdb_47968,O=CC#CC1(CO1)C#N,3.43539,0.81206,0.68719,2.4465,72.97,-0.2891,-0.0925,0.1966,1515.5863,0.074605,-435.431467,-435.422749,-435.421805,-435.466421,29.031,-1340.9848504731,-1346.1806249931,-1352.698560976,-1259.8981374931 +gdb_101584,CCC(O)CC(=N)OC,3.48525,0.80162,0.69496,2.5839,81.22,-0.2568,0.0214,0.2782,1698.6213,0.192366,-441.495574,-441.484809,-441.483865,-441.532071,38.679,-2007.0084703661,-2019.805261403,-2032.253157436,-1860.035194913 +gdb_75483,CC1=CCOC1OC=O,2.80189,1.1664,0.89177,4.5426,72.85,-0.2589,-0.0007,0.2581,1289.9915,0.134532,-458.998568,-458.989737,-458.988793,-459.033006,31.025,-1708.0889106351,-1717.656540358,-1727.139456366,-1593.303081828 +gdb_54108,[NH3+]C1(C2CC1C2)C([O-])=O,2.89229,1.57075,1.20528,4.8787,71.72,-0.2487,0.01,0.2587,1042.902,0.149446,-439.059303,-439.051644,-439.0507,-439.091531,30.581,-1733.9297312551,-1745.1213542701,-1755.1972662831,-1611.0195434251 +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_41655,C1OCC2C3C4C3C2C14,3.15099,1.96021,1.62105,1.3878,76.98,-0.2418,0.0942,0.336,885.7648,0.163145,-385.843907,-385.837753,-385.836809,-385.874025,26.706,-1884.0468267981,-1897.0726586201,-1907.741566638,-1753.691244683 +gdb_96794,CN=C1NC(=O)C2OC12,3.05911,1.38289,1.01473,2.0433,70.27,-0.2621,-0.038,0.2241,1130.8864,0.11282,-453.962416,-453.954544,-453.9536,-453.99539,28.738,-1524.870715342,-1533.262393199,-1541.559317197,-1422.176984965 +gdb_72226,CC12CC3CCC1(O)C23,2.49124,1.8719,1.32156,1.3399,81.67,-0.2319,0.076,0.3079,1039.5385,0.183484,-387.077169,-387.06903,-387.068086,-387.109044,33.297,-2030.0782112421,-2043.6355431871,-2055.490443215,-1887.4542006681 +gdb_102254,CNC(CC(C)=O)C#N,2.62129,0.99632,0.75915,3.6339,77.41,-0.241,-0.0356,0.2054,1501.4833,0.156737,-419.231792,-419.22126,-419.220315,-419.268425,36.251,-1829.897192661,-1840.174535063,-1850.842815572,-1703.013617843 +gdb_42397,O=C(CC1CO1)C1CC1,5.12091,0.75113,0.73501,3.5181,77.49,-0.2473,-0.014,0.2333,1597.0366,0.157714,-423.009279,-423.000157,-422.999213,-423.044843,32.672,-1851.143392383,-1862.3061499841,-1872.975058002,-1723.9492006101 +gdb_130052,c1c(nn(c1N)C=O)N,2.50624,1.484,0.93493,6.0062,74.46,-0.2122,-0.0252,0.1869,1175.2499,0.114253,-450.159236,-450.150975,-450.150031,-450.191869,31.055,-1487.501926883,-1495.64887623,-1503.945800228,-1384.234025771 +gdb_76503,CC1C(O)C11CC2NC12,2.95845,1.27929,1.14043,1.5078,79.75,-0.2201,0.0721,0.2922,1164.6146,0.170531,-403.07785,-403.069121,-403.068176,-403.110926,33.795,-1881.9013735271,-1894.199294909,-1905.460571423,-1746.408375229 +gdb_124973,Cc1c(nno1)CC#N,3.19432,1.26722,0.95311,2.1528,67.71,-0.2791,-0.0494,0.2298,1151.5996,0.099996,-432.868508,-432.860196,-432.859251,-432.902731,28.728,-1454.014281589,-1461.241302742,-1468.944603226,-1358.7377075921 +gdb_3308,N#CC1OC2CC12,6.2261,2.22005,1.98349,4.3914,53.83,-0.2649,-0.0032,0.2617,644.3032,0.090567,-323.334482,-323.328732,-323.327787,-323.364076,21.212,-1224.155224853,-1231.212818576,-1237.731382068,-1144.844362343 +gdb_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_25050,c1cc(=O)[nH]cc1C#N,5.61856,1.02187,0.86462,1.7568,77.16,-0.2433,-0.0678,0.1754,1212.105,0.092287,-415.696533,-415.689528,-415.688584,-415.728217,26.294,-1495.045212572,-1502.204462753,-1509.315394741,-1405.168981029 +gdb_41418,C1OC23CCC4C(C24)C13,3.2197,1.894,1.52031,1.6203,77.01,-0.235,0.079,0.314,915.4291,0.16244,-385.84284,-385.836417,-385.835473,-385.873216,27.527,-1883.3772746951,-1896.2343065961,-1906.903214614,-1753.183589902 +gdb_30687,CCC(O)C1=CNC=N1,3.99006,0.94993,0.87861,4.7792,77.78,-0.2267,0.0235,0.2502,1382.7334,0.160516,-419.250638,-419.241686,-419.240742,-419.285078,33.143,-1841.7232272751,-1852.992033897,-1863.660941915,-1713.46352522 +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_85974,CC1CC(C)(C1)C1CO1,2.58806,1.22976,1.01296,1.5549,85.56,-0.2626,0.0893,0.3519,1310.7021,0.204356,-388.267285,-388.257659,-388.256715,-388.30158,36.779,-2149.0350923721,-2163.4364239221,-2176.47731596,-1994.5586918061 +gdb_88843,CC1CC1C1CCC=C1,3.49141,1.00244,0.85219,0.2189,91.99,-0.2326,0.0305,0.2631,1445.2522,0.206896,-351.159303,-351.150272,-351.149328,-351.193449,34.796,-2217.9512682971,-2232.7265952111,-2245.767487249,-2063.637392562 +gdb_40716,C1CC12CC(C2)N3CC3,4.64909,0.90405,0.89427,1.0224,87.39,-0.2222,0.0882,0.3105,1416.7063,0.19454,-367.150836,-367.142252,-367.141308,-367.184423,33.715,-2064.03397825,-2078.200621434,-2090.648517467,-1915.746698951 +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_60143,CC(O)CC1C2CCC12,3.33475,0.95954,0.91001,1.2194,85.47,-0.243,0.0653,0.3083,1429.8782,0.205424,-388.260718,-388.25118,-388.250236,-388.29559,36.443,-2144.914240769,-2159.370793111,-2172.411685149,-1990.799912896 +gdb_16851,O=C1NC2CC2C=C1,4.16639,1.98952,1.49859,4.2538,67.45,-0.2361,-0.0319,0.2042,822.6448,0.121645,-362.695512,-362.689138,-362.688193,-362.725941,25.193,-1546.514128261,-1555.8464421091,-1564.143366107,-1445.229155589 +gdb_54199,CC1(OC2CC12)C(N)=O,2.87496,1.41646,1.28491,2.4933,71.28,-0.2329,0.031,0.2639,1058.9994,0.146602,-439.082507,-439.073856,-439.072912,-439.115602,33.265,-1748.4904500911,-1759.059584178,-1769.135496191,-1626.1243125641 +gdb_87629,CC1OC=NC11CC1O,2.55321,1.52099,1.22352,1.9202,72.8,-0.2275,0.0226,0.2502,1072.2576,0.14736,-439.083507,-439.07507,-439.074125,-439.116745,32.033,-1749.117959091,-1759.821380104,-1769.896664608,-1626.841555351 +gdb_8161,CC12CC(C1)CC2=O,2.80874,2.55115,1.71328,2.8971,71.42,-0.2305,-0.003,0.2275,823.445,0.154902,-347.82465,-347.817601,-347.816657,-347.855543,28.02,-1775.8109369331,-1787.3859679471,-1797.462507469,-1655.0687926981 +gdb_104675,CCC1(CO)C2CC1O2,2.03255,1.63946,1.11448,1.5765,77.82,-0.2373,0.0669,0.3042,1175.2673,0.181546,-424.1453,-424.136172,-424.135228,-424.179222,34.896,-1936.1551741581,-1949.091272193,-1960.946172221,-1794.559650835 +gdb_101277,CCC(O)C1CC1C#N,2.68865,0.98711,0.85702,5.4667,80.21,-0.2741,0.0308,0.3049,1435.5189,0.169575,-403.15375,-403.143769,-403.142825,-403.189142,36.164,-1929.5293066271,-1941.0415867411,-1952.303490764,-1795.489619173 +gdb_89423,CC1CC2(C)CC2C=C1,2.53515,1.45494,1.19513,0.3113,91.19,-0.2208,0.0264,0.2472,1184.9317,0.207157,-351.167987,-351.15921,-351.158265,-351.200631,35.461,-2223.400556453,-2238.3352706531,-2251.375535182,-2068.1441622 +gdb_46750,O=C1NCC2C3CC3N12,2.82024,1.91247,1.41965,4.401,70.68,-0.2333,0.0455,0.2788,925.7882,0.139262,-418.006842,-417.999867,-417.998923,-418.038371,27.44,-1689.081663025,-1699.813949452,-1709.29686546,-1572.366244043 +gdb_101672,CCC(C)CC(C)CO,2.8684,0.68048,0.6408,1.3718,93.01,-0.2617,0.079,0.3407,1951.2006,0.249633,-390.701269,-390.689087,-390.688143,-390.739308,44.011,-2420.6787184001,-2437.0303479221,-2452.44322398,-2241.8097879861 +gdb_39926,C1NC11C=CC2COC12,3.16047,1.60593,1.25841,1.4402,77.79,-0.2331,0.0097,0.2428,1017.4192,0.149852,-401.907949,-401.90081,-401.899866,-401.939554,28.424,-1775.629586832,-1787.148142036,-1797.224054049,-1652.584484567 +gdb_40025,C1CC11CC2CC3C1N23,3.41435,1.5365,1.44228,1.6618,81.12,-0.2251,0.0894,0.3144,998.2559,0.173843,-365.968623,-365.961684,-365.960739,-365.999717,29.176,-1950.036300747,-1963.4580907481,-1974.719367262,-1813.555603283 +gdb_125131,CC1=C(OC=N)ON=N1,3.41337,1.15585,0.86813,1.6057,70.49,-0.2487,-0.0454,0.2033,1249.8635,0.098561,-469.978859,-469.970107,-469.969162,-470.013636,29.58,-1386.584674485,-1393.534964169,-1401.238264653,-1291.3997168021 +gdb_76315,NC1C(O)C(N)C1C#N,1.89453,1.83065,1.26983,4.9034,71.82,-0.2357,0.0243,0.26,1059.932,0.148771,-435.253745,-435.244485,-435.243541,-435.288035,34.102,-1695.068726394,-1705.255079991,-1715.330992004,-1573.092271956 +gdb_68979,CC12CC1(CC#N)OC2,2.77011,1.33662,1.07643,2.6566,75.71,-0.2451,0.0272,0.2722,1151.773,0.14656,-401.927099,-401.918341,-401.917397,-401.960822,32.407,-1787.6463841821,-1798.1490023151,-1808.224914328,-1665.9303459791 +gdb_16509,OC12C=CC3CC1C23,3.77255,2.44916,1.86489,1.3674,67.93,-0.2202,0.0164,0.2367,738.8739,0.131812,-346.565361,-346.559245,-346.558301,-346.594988,25.827,-1613.447375746,-1623.830767169,-1632.721314681,-1505.281766889 +gdb_77684,OC1C2(O)CCCC12O,1.8852,1.65374,1.574,2.4046,70.82,-0.2316,0.0613,0.2928,1031.4452,0.158126,-460.144252,-460.135139,-460.134195,-460.177197,35.212,-1799.1643118771,-1810.33208955,-1821.000997568,-1670.070650361 +gdb_116568,CCN=C1CC2(O1)CC2,5.03253,0.80038,0.76383,2.1609,84.77,-0.2382,0.0309,0.2691,1588.0469,0.169639,-403.133085,-403.123905,-403.122961,-403.168102,33.958,-1916.561833142,-1928.576747965,-1939.838651988,-1782.286829813 +gdb_43064,O=C1C2OC3C4C3C1C24,3.47771,1.86602,1.63327,3.6803,66.76,-0.2201,-0.0241,0.196,830.2477,0.114497,-420.581615,-420.575721,-420.574777,-420.611819,24.444,-1583.4656232351,-1593.099768912,-1601.39669291,-1479.649906766 +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_35528,N#CC1OC2CCC1O2,3.19364,1.50835,1.39902,3.1501,66.92,-0.2792,0.0075,0.2867,955.5462,0.127055,-437.903818,-437.896969,-437.896024,-437.935284,26.688,-1636.704114304,-1646.626914121,-1655.516206615,-1526.686726388 +gdb_69502,CC12OC1CC1(O)CC21,3.0902,1.41474,1.2755,0.8837,74.37,-0.2522,0.073,0.3251,1067.097,0.158618,-423.007907,-422.999808,-422.998864,-423.03985,32.691,-1850.2824500351,-1862.0871493431,-1872.756057361,-1720.8160481731 +gdb_59206,CN(C)C1C2OC1C2O,2.97809,1.12204,1.08559,2.0458,76.15,-0.2096,0.0622,0.2719,1245.5673,0.168969,-440.18281,-440.173705,-440.17276,-440.216652,34.305,-1811.0888654041,-1823.150215893,-1834.411492407,-1675.820515328 +gdb_87627,CC1OC11C=CCC1C,2.45908,1.45162,1.09539,1.8463,84.76,-0.235,0.012,0.2469,1204.8488,0.181945,-387.095912,-387.086964,-387.08602,-387.129361,34.482,-2041.839612429,-2054.8892895931,-2066.744189621,-1900.203301021 +gdb_51906,C1CC1OC=NCC=O,7.6238,0.52475,0.51856,4.1884,78.78,-0.2419,-0.0212,0.2207,2089.0941,0.144295,-439.065055,-439.05538,-439.054436,-439.101869,33.165,-1737.539163023,-1747.465727894,-1757.541639907,-1617.506731467 +gdb_89144,NC12CC(O)C1C2C#N,2.26873,1.66027,1.18112,4.505,72.64,-0.2555,0.0202,0.2757,1063.8558,0.136619,-417.984766,-417.976386,-417.975442,-418.017369,32.316,-1675.228774341,-1685.079410623,-1694.562326631,-1559.187300025 +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_10677,CC(=O)C1(CO1)C=O,2.54306,2.31701,1.33114,1.6486,59.32,-0.2591,-0.0551,0.204,887.6272,0.103397,-419.674608,-419.666407,-419.665463,-419.708499,28.364,-1408.991765857,-1416.2884405091,-1423.992996011,-1316.360769804 +gdb_107061,CCC12CCC(O)C1O2,3.79403,1.07617,0.95742,2.038,77.53,-0.2473,0.0788,0.3261,1306.4923,0.182491,-424.230585,-424.221553,-424.220609,-424.264395,34.559,-1989.6722792231,-2002.6686181221,-2014.5235181501,-1848.0064748921 +gdb_104768,CCC1(CO)CC1C=O,2.41274,1.08627,0.88735,3.1682,80.68,-0.2447,-0.0175,0.2272,1379.7661,0.17995,-424.222957,-424.212587,-424.211643,-424.25872,37.326,-1984.8856405711,-1997.042372428,-2008.897272456,-1844.445361317 +gdb_101049,CC(CO)C1(CO1)C#C,2.22253,1.18113,1.0373,1.1756,77.4,-0.2611,0.0217,0.2827,1269.8842,0.155511,-422.963405,-422.953214,-422.95227,-422.998546,37.03,-1822.3570445171,-1832.848994997,-1843.517903015,-1694.897416437 +gdb_95027,OC1CCC2C3CN3C12,2.40459,1.91405,1.39949,2.9161,76.64,-0.2229,0.0563,0.2792,992.5141,0.173442,-403.098146,-403.090542,-403.089598,-403.130002,30.74,-1894.6372961911,-1907.6411651981,-1918.903069221,-1758.3787369131 +gdb_25885,c1c(nc(o1)N)C(=N)N,4.24679,1.10103,0.87807,4.4054,70.33,-0.212,-0.011,0.201,1242.8984,0.114787,-450.17208,-450.163894,-450.16295,-450.205107,31.021,-1495.561652479,-1503.755665001,-1512.052588999,-1392.540989913 +gdb_18004,O=CN1CC2CCC12,4.83879,1.48859,1.31073,4.3197,70.3,-0.2373,0.0271,0.2644,954.2792,0.143463,-363.856967,-363.849741,-363.848797,-363.88949,26.444,-1647.485973942,-1658.06075561,-1667.544299127,-1534.144043344 +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_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_5724,c1cc2n(c1)CCN2,4.76741,2.11002,1.50591,2.7455,71.1,-0.1768,0.0542,0.2311,816.4347,0.134968,-342.81308,-342.806828,-342.805883,-342.843352,24.694,-1608.018167878,-1618.315590568,-1627.205510571,-1499.89711216 +gdb_55764,CC(=O)OC12CC1CC2,3.918,1.04777,1.00907,1.8316,76.36,-0.2535,0.0148,0.2683,1274.4909,0.157753,-423.034384,-423.025423,-423.024478,-423.069145,32.686,-1866.897005828,-1878.160792378,-1888.829072887,-1739.198924328 +gdb_45863,C1CC12CN=COC2=O,2.58891,1.84988,1.22736,2.2774,69.45,-0.2735,-0.0257,0.2478,992.316,0.125655,-437.91935,-437.91196,-437.911016,-437.951455,28.136,-1646.450584092,-1656.03390154,-1664.923821543,-1536.834174427 +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_72118,CC12OC3CC1C3C=C2,2.52922,2.27656,1.64994,1.2591,78.83,-0.2372,0.0101,0.2473,895.4124,0.16113,-385.877257,-385.870495,-385.86955,-385.907761,29.143,-1904.974251948,-1917.618558298,-1928.286838807,-1774.860888307 +gdb_90148,CC1CC23CC12CCO3,3.3005,1.42116,1.28407,1.36,81.13,-0.21,0.0814,0.2914,1090.5516,0.183861,-387.053257,-387.045339,-387.044395,-387.085159,32.148,-2015.073216034,-2028.7692274681,-2040.624127496,-1872.466148203 +gdb_48099,C1C(=O)CN1C(=O)C=O,3.36152,1.11907,0.8486,0.3757,65.54,-0.2581,-0.0853,0.1727,1243.3524,0.098456,-473.846916,-473.838429,-473.837485,-473.881237,29.141,-1464.6643643371,-1471.781571415,-1479.485499408,-1369.553452716 +gdb_22795,C1CC(=O)C(=NO)C=C1,2.55581,1.48832,0.96957,3.2628,78.75,-0.2386,-0.0636,0.175,1164.5755,0.124817,-437.877781,-437.869841,-437.868897,-437.910587,29.952,-1620.3656624711,-1629.6038499691,-1638.493769972,-1511.189136615 +gdb_32783,Cc1c(nco1)CCO,3.12195,0.97875,0.78793,1.6034,74.76,-0.2292,0.0064,0.2356,1431.1837,0.147546,-439.122755,-439.113594,-439.11265,-439.157664,32.438,-1773.7464323231,-1783.99553682,-1794.071448833,-1652.5185961221 +gdb_93153,CC1CC=CCOC1=O,2.2523,1.74297,1.14669,4.1814,76.53,-0.2579,-0.0119,0.246,1100.2209,0.160155,-423.058379,-423.049981,-423.049037,-423.091616,31.965,-1881.9540842831,-1893.5711584001,-1904.240066418,-1753.2996790671 +gdb_83860,OC1C2NCCC(=O)C12,2.26289,1.73773,1.31406,4.614,72.21,-0.229,-0.0128,0.2162,1020.516,0.149715,-439.084634,-439.077024,-439.07608,-439.116722,30.265,-1749.825161734,-1761.0475326901,-1771.123444703,-1626.827122644 +gdb_25246,N=C1OCC2=C1NC=N2,3.43632,1.67486,1.13409,1.7024,71.53,-0.2328,-0.0213,0.2116,985.2748,0.105273,-432.912733,-432.906271,-432.905327,-432.943636,25.089,-1481.765867114,-1490.153779917,-1497.85770791,-1384.4059632371 +gdb_129335,c1nc(nnn1)NC=N,4.62626,1.19257,0.94815,5.6027,71.88,-0.2471,-0.0835,0.1636,1138.0952,0.090896,-445.084159,-445.076778,-445.075834,-445.117044,25.937,-1279.857943765,-1286.779368035,-1293.890300023,-1189.758946527 +gdb_118038,CCCC(O)C(C)C=O,3.30255,0.73899,0.64157,3.038,83.4,-0.2441,-0.015,0.229,1807.2975,0.202042,-425.444348,-425.432872,-425.431928,-425.481898,40.392,-2123.4678656761,-2136.707678067,-2149.7485701051,-1970.777983233 +gdb_16967,OC1CC2CC1CO2,3.2843,2.12811,1.95682,1.125,65.67,-0.2434,0.0698,0.3132,785.0114,0.156682,-384.947579,-384.940947,-384.940003,-384.978156,26.817,-1716.2741380311,-1728.1102127891,-1738.186752311,-1595.0776772801 +gdb_84782,CC1N=COC1(C)C=O,2.16988,1.55133,1.38463,2.3373,71.68,-0.2522,-0.0392,0.213,1055.9552,0.145927,-439.114431,-439.105435,-439.104491,-439.148614,32.759,-1768.5230474071,-1778.875690889,-1788.951602902,-1646.839639672 +gdb_31403,CCC1=NC(=N)OC=N1,3.02027,1.34505,0.94127,2.9756,75.34,-0.2578,-0.0669,0.1909,1209.3975,0.124736,-434.108075,-434.099932,-434.098987,-434.141476,29.577,-1604.002110278,-1613.1122859401,-1622.0015784341,-1494.838762111 +gdb_121608,C(CC(=O)C(=O)N)CO,4.53819,0.64162,0.56799,0.573,69.79,-0.2411,-0.0622,0.1789,1863.4437,0.145046,-476.268582,-476.258082,-476.257138,-476.305599,36.118,-1728.578334503,-1737.98657694,-1748.062488953,-1608.417263602 +gdb_113821,CCC1NC1C1NC1C,4.06358,0.78072,0.70671,0.0817,87.95,-0.2347,0.0729,0.3076,1707.185,0.20574,-384.424856,-384.414722,-384.413777,-384.460987,37.225,-2087.037203172,-2101.119132641,-2114.15939717,-1933.352718964 +gdb_43339,O=C1C=CC2OC3C2C13,3.0668,1.86306,1.41173,3.6237,70.46,-0.2349,-0.063,0.1719,896.1295,0.114435,-420.606988,-420.600685,-420.599741,-420.6376,25.615,-1599.3874090921,-1608.764903588,-1617.061827586,-1495.8277162951 +gdb_108500,CCC12CCC1CCC2,2.49538,1.38357,1.14667,0.0969,91.32,-0.2703,0.0799,0.3502,1243.9354,0.23116,-352.374073,-352.365166,-352.364222,-352.407344,35.729,-2352.3787563131,-2369.0089998311,-2383.235883879,-2184.1448484311 +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_120863,OCCC1CN1CCO,4.45372,0.62127,0.58667,2.6211,79.89,-0.2296,0.074,0.3036,1918.5021,0.192705,-441.436558,-441.425942,-441.424997,-441.473689,37.647,-1969.975399222,-1982.8656891001,-1995.312957624,-1823.399964475 +gdb_118543,CCC(CCO)OC=O,1.85337,0.98011,0.67477,3.2178,76.56,-0.2705,0.0067,0.2771,1670.3064,0.179532,-461.387008,-461.376006,-461.375062,-461.424479,37.795,-1951.1532667671,-1962.9127854271,-1974.7676854551,-1811.5287492131 +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_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_69820,CC12CC1C1CC1CO2,3.08365,1.52617,1.2586,1.0379,81.23,-0.2176,0.0739,0.2915,1081.7387,0.18424,-387.066839,-387.059056,-387.058112,-387.098437,32.391,-2023.5960432721,-2037.3767684211,-2049.231668449,-1880.7982127051 +gdb_110835,CCN1C2CC(C)(O)C12,3.27673,1.15539,1.04547,2.2528,82.94,-0.2242,0.0695,0.2937,1277.6704,0.192364,-404.304518,-404.294925,-404.293981,-404.338594,36.985,-2023.794963625,-2037.327822719,-2049.775718752,-1875.558512555 +gdb_93159,NC1CC=CCOC1=O,2.03459,1.82476,1.3532,2.0632,72.99,-0.2366,-0.0109,0.2257,1032.8123,0.148969,-439.101016,-439.092538,-439.091594,-439.134481,31.594,-1760.1050141721,-1770.782707316,-1780.858619329,-1637.971054975 +gdb_48392,O=CC1(CC2NC12)C#C,2.27608,1.667,1.20486,3.8576,75.56,-0.2352,-0.0244,0.2109,1050.4406,0.122208,-400.667501,-400.659104,-400.658159,-400.700729,31.324,-1625.0889227141,-1634.0409661081,-1642.930258602,-1516.4332293281 +gdb_125228,Cc1cc(no1)C2CC2,4.44309,0.99046,0.87002,3.0567,80.15,-0.2444,0.0005,0.2449,1361.4804,0.147801,-401.945607,-401.937233,-401.936289,-401.979274,30.923,-1799.260320754,-1810.003902343,-1820.079814356,-1677.509142047 +gdb_264,CCNC(=O)N,8.47929,1.99776,1.7207,3.5648,50.96,-0.2427,0.0598,0.3025,719.1944,0.120088,-303.795699,-303.788437,-303.787493,-303.827496,25.169,-1268.131683082,-1276.016333667,-1283.722144187,-1178.965791727 +gdb_33321,C#CC#CC1C2COC12,4.73397,0.82175,0.77629,2.2455,89.28,-0.2277,-0.0142,0.2135,1449.5507,0.111135,-383.383854,-383.375778,-383.374834,-383.417037,30.216,-1596.044668649,-1604.3102171971,-1612.607141195,-1494.3543251631 +gdb_68192,CC12CC(C1)C(C2)C#N,3.51619,1.19565,1.11218,4.3127,83.08,-0.304,0.0362,0.3403,1172.0922,0.172986,-366.031952,-366.02399,-366.023046,-366.06417,31.75,-1989.7758182081,-2002.5556665021,-2013.817570525,-1854.0004408601 +gdb_32570,CCn1c(coc1=O)N,2.07523,1.83694,1.05842,5.6215,70.35,-0.196,0.0436,0.2396,1122.3239,0.136479,-455.196418,-455.187581,-455.186637,-455.230268,32.379,-1671.366456446,-1680.929693606,-1690.4126096141,-1555.851462181 +gdb_123965,C1N=CNC2=C1N=NO2,2.94053,1.56328,1.03083,2.319,72.36,-0.2324,-0.0659,0.1664,1045.833,0.090804,-448.945703,-448.938128,-448.937184,-448.978796,26.829,-1353.8506675,-1360.650982533,-1367.761914521,-1264.2423823 +gdb_90123,CN1CC23CC(CO2)C13,3.33823,1.45651,1.41693,2.0442,81.1,-0.2048,0.0691,0.2739,1033.7418,0.17181,-403.030151,-403.022813,-403.021868,-403.061438,30.373,-1851.969821736,-1865.140608137,-1876.401884651,-1715.354209837 +gdb_127301,Cn1ccc(n1)C(=O)N,4.0683,1.11602,0.88067,4.8323,74.03,-0.2408,-0.0124,0.2284,1265.322,0.125425,-434.129941,-434.121014,-434.12007,-434.165195,31.092,-1617.723222072,-1626.341430678,-1635.231350681,-1509.722648082 +gdb_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_77376,CC1C2(C)C3CC1(C)N23,2.34303,1.66385,1.35207,1.6464,85.66,-0.2339,0.0848,0.3187,1105.1737,0.193451,-367.179618,-367.170554,-367.16961,-367.212526,35.47,-2082.0949422881,-2095.9603811521,-2108.408277185,-1933.3815843781 +gdb_6988,CC1COCC1(C)O,2.37368,2.18131,1.53191,2.0294,69.95,-0.2414,0.0666,0.308,937.2853,0.176382,-386.147213,-386.138581,-386.137636,-386.180827,32.854,-1841.2036498231,-1853.561812069,-1864.823716092,-1708.541972133 +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_37202,C1NC23CNC12C1NC31,2.74637,2.05019,1.73949,3.3645,73.97,-0.2061,0.0572,0.2633,865.6986,0.150524,-397.985464,-397.978753,-397.977809,-398.01599,28.467,-1663.395837128,-1675.182338675,-1685.258250688,-1539.313462486 +gdb_709,C1C2C1C1OC21,7.66602,4.16292,4.02296,1.8604,48.16,-0.2318,0.0634,0.2952,409.078,0.09688,-269.144656,-269.140183,-269.139239,-269.172057,17.954,-1157.489923711,-1165.348846427,-1171.868664937,-1079.552678402 +gdb_113,N=COC=O,46.2984,2.58674,2.44986,4.2338,35.69,-0.2934,-0.0298,0.2636,460.7073,0.055229,-283.156647,-283.151564,-283.15062,-283.184645,15.704,-783.925030885,-787.845079608,-791.993541607,-734.981838921 +gdb_72038,CC12OC3CC1C2(C)O3,2.33678,2.06924,1.54723,1.749,73.73,-0.2305,0.0891,0.3197,956.3594,0.159879,-423.033338,-423.025676,-423.024731,-423.064945,30.801,-1866.2406314141,-1878.319552155,-1888.987832664,-1736.5633865281 +gdb_31268,CNc1c(ocn1)OC,2.56053,1.36464,0.93721,1.6641,73.09,-0.186,0.0138,0.1998,1250.9478,0.135918,-455.150037,-455.140878,-455.139933,-455.184984,31.744,-1642.261961517,-1651.623140779,-1661.105429278,-1527.435344625 +gdb_23686,c1cc(=O)oc(c1)F,3.73764,2.0143,1.3089,4.0865,57.01,-0.2407,-0.0616,0.1791,818.0648,0.072162,-442.563622,-442.557619,-442.556675,-442.593941,22.502,-1243.1298419951,-1249.1401231971,-1255.065690684,-1168.401050203 +gdb_18807,C1C2COC3CC2C13,3.02231,2.9262,2.34135,1.3903,69.84,-0.2362,0.0867,0.3229,707.0989,0.157659,-347.773342,-347.767753,-347.766809,-347.802545,24.329,-1743.6147051611,-1756.1058993151,-1766.182438837,-1621.812070716 +gdb_49082,O=CC12NCC3C1NC23,2.87689,1.78054,1.26898,3.9509,73.02,-0.2256,-0.0262,0.1994,977.2773,0.138231,-417.938604,-417.931686,-417.930742,-417.969898,27.655,-1646.261703883,-1657.029758323,-1666.512674331,-1529.398820286 +gdb_81486,OC1C2OC1C1CCC21,3.21562,1.48615,1.41613,1.737,73.09,-0.2523,0.0741,0.3264,998.1186,0.162013,-422.980716,-422.973899,-422.972955,-423.011579,28.843,-1833.219852816,-1845.8290186621,-1856.49792668,-1703.075741234 +gdb_56747,NC(C#N)C12CC(C1)N2,2.86057,1.37231,1.1176,4.5016,76.02,-0.2537,0.0206,0.2742,1117.5096,0.14946,-398.061084,-398.052821,-398.051877,-398.094202,31.33,-1710.848067708,-1721.660675287,-1731.7365873,-1588.392196394 +gdb_105316,CCC1(OC2CC12)C#C,2.35355,1.55717,1.16093,1.5883,81.02,-0.2413,0.028,0.2692,1135.6557,0.156899,-385.812548,-385.803648,-385.802704,-385.845806,34.345,-1864.368772067,-1875.671464175,-1886.340372193,-1735.983568212 +gdb_48778,O=CC12CN1CC1NC21,3.51226,1.39517,1.23562,4.4895,72.7,-0.2336,-0.0327,0.201,1029.8074,0.136967,-417.960398,-417.953048,-417.952104,-417.992274,28.648,-1659.937635029,-1670.4346055811,-1679.917521589,-1543.43996167 +gdb_17316,CC1C2C3OC3C12O,2.79569,2.45897,1.74075,0.9398,63.35,-0.2288,0.0569,0.2857,800.1238,0.128441,-383.645038,-383.637472,-383.636528,-383.677189,28.679,-1526.7695575761,-1536.2424334401,-1545.132980952,-1419.931757763 +gdb_14564,C(#CC#N)C#CC#N,0.0,0.56495,0.56495,0.0006,95.14,-0.3024,-0.1281,0.1744,1712.2984,0.037484,-337.959005,-337.951981,-337.951037,-337.98329,23.324,-1073.448898359,-1076.153462149,-1080.300041621,-1015.054793346 +gdb_58313,CC(C)C(C)OCC#N,2.32838,1.02439,0.84865,3.3198,82.65,-0.2811,0.013,0.2941,1474.896,0.19138,-404.362457,-404.351541,-404.350597,-404.399239,39.055,-2060.1522075761,-2072.8548722631,-2085.302768296,-1913.6137958601 +gdb_6222,CC1CCC(C)(C)O1,3.30111,1.5345,1.42513,1.2811,78.1,-0.2375,0.0803,0.3178,1044.8981,0.199287,-350.235737,-350.226717,-350.225773,-350.269192,34.497,-2033.086489388,-2046.9789111391,-2059.427434681,-1887.210099667 +gdb_6678,C(COC=O)C(=O)N,7.39,0.76195,0.71987,4.7049,59.68,-0.2631,0.0081,0.2712,1469.6899,0.116784,-436.992034,-436.982784,-436.98184,-437.028458,30.164,-1459.232646433,-1466.758989379,-1475.056540886,-1361.197542872 +gdb_116725,COC=NC1CCC=C1,3.50175,0.87161,0.82014,2.8354,84.69,-0.2405,0.0184,0.2589,1505.126,0.170784,-403.149313,-403.139946,-403.139002,-403.184901,33.211,-1926.745049194,-1938.6426198341,-1949.904523857,-1792.828353504 +gdb_1873,CC1COC(=N)O1,5.19758,2.38047,1.91572,4.3275,54.71,-0.2522,0.0577,0.3099,686.5178,0.114565,-361.740062,-361.733629,-361.732685,-361.770605,23.283,-1341.6418523961,-1350.047335451,-1357.752518462,-1249.299510483 +gdb_78450,CC1C2C1C1OC2C1O,4.02155,1.19513,1.12799,2.0055,74.26,-0.2518,0.0815,0.3334,1148.1877,0.16043,-422.96948,-422.962028,-422.961084,-423.000921,30.724,-1826.169161692,-1838.379859323,-1849.0487673411,-1696.3877503121 +gdb_124861,CC1(CC1)c2ccon2,3.57695,1.27265,1.02015,2.7031,77.87,-0.2502,-0.0089,0.2413,1173.9796,0.148059,-401.937157,-401.929153,-401.928209,-401.970398,30.645,-1793.9578697041,-1804.933629623,-1815.009541636,-1671.9393721631 +gdb_66081,OC1(CCC1C=O)C#N,2.75992,1.22274,1.07707,2.3322,70.21,-0.2621,-0.0374,0.2247,1147.477,0.122122,-437.888999,-437.880026,-437.879082,-437.923258,32.014,-1627.4050584331,-1635.9950291341,-1644.884949137,-1519.140303154 +gdb_55559,CC(=N)NC(=O)CC#C,5.21139,0.76366,0.67244,4.8741,77.53,-0.2495,-0.0163,0.2333,1621.7988,0.133328,-418.014374,-418.004321,-418.003377,-418.051794,35.135,-1693.808060813,-1702.608874538,-1712.091790546,-1580.78929735 +gdb_74935,CC1=CC2OC3C2CC13,2.95763,1.75421,1.48123,1.6923,79.65,-0.2283,0.0102,0.2385,967.4368,0.16125,-385.857612,-385.850689,-385.849745,-385.888554,28.956,-1892.6468376431,-1905.190115044,-1915.859023062,-1762.808322944 +gdb_84291,CC1C=CC(=O)C1(C)C,2.20545,1.64824,1.22628,3.4126,84.22,-0.2329,-0.043,0.1898,1127.084,0.181651,-387.138872,-387.129512,-387.128568,-387.172895,35.818,-2068.797399069,-2081.588542525,-2093.443442553,-1927.521277827 +gdb_41012,C1NC23C1OC1C2NC31,3.15139,2.00783,1.50273,0.9899,71.68,-0.2321,0.0528,0.2849,878.1397,0.13902,-417.871633,-417.865554,-417.864609,-417.901737,26.095,-1604.236798644,-1615.531333135,-1625.013621634,-1486.627179337 +gdb_32277,c1cc(c(nc1)O)CO,2.63787,1.50041,0.96211,1.2527,74.69,-0.2264,-0.0127,0.2138,1156.851,0.126066,-437.951206,-437.943243,-437.942299,-437.98406,29.815,-1666.4405107961,-1675.6642655871,-1684.55418559,-1557.2941053721 +gdb_94125,CC1CCC1(C#C)C#C,1.87362,1.50206,1.28127,0.8667,87.77,-0.2517,0.0312,0.2829,1157.3028,0.156279,-348.678106,-348.668508,-348.667564,-348.711991,36.608,-1916.6810598521,-1927.546378187,-1938.215286205,-1788.9453278121 +gdb_62371,CC1(C#C)C2CC1C=C2,2.57601,1.81722,1.34851,0.5845,85.3,-0.2272,0.0107,0.2379,1010.6886,0.15879,-348.683322,-348.675291,-348.674347,-348.715203,32.85,-1919.954146796,-1931.8027717341,-1942.471679752,-1790.96088672 +gdb_19397,CC1C2NC2C11CC1,3.01567,2.13345,1.60504,1.5898,75.51,-0.2229,0.0837,0.3066,884.1697,0.16602,-327.865274,-327.857824,-327.85688,-327.896521,29.631,-1789.031924054,-1801.243876703,-1811.91341223,-1661.774353872 +gdb_58614,CC([NH3+])C1(CO1)C([O-])=O,2.3851,1.53188,1.07594,13.6173,70.22,-0.185,-0.0167,0.1684,1130.0996,0.146336,-476.169378,-476.160297,-476.159353,-476.203216,33.859,-1666.3269316671,-1676.6256093751,-1686.7015213881,-1544.1710096551 +gdb_36609,C#CCCC12CC1CO2,5.06517,0.78395,0.74594,1.8549,82.36,-0.2353,0.0575,0.2929,1543.45,0.157607,-385.814527,-385.805605,-385.804661,-385.848849,33.421,-1865.6106123781,-1876.8994992881,-1887.568407306,-1737.893078099 +gdb_15098,C#CC#CCN1CC1,5.5157,0.96261,0.88056,0.6043,82.12,-0.2418,-0.0231,0.2188,1279.335,0.117303,-325.433615,-325.425452,-325.424508,-325.466631,29.566,-1518.847256451,-1527.0575842071,-1535.355135714,-1419.4416732341 +gdb_32863,CCOc1nc(co1)N,6.35219,0.83901,0.74868,2.1982,72.59,-0.1894,0.0393,0.2288,1505.0439,0.135997,-455.172718,-455.163752,-455.162808,-455.206988,32.385,-1656.494493146,-1665.976781645,-1675.459697653,-1541.2430526611 +gdb_108798,CC1N=C(CO)NC1=N,3.2552,1.13454,0.88268,2.7302,75.9,-0.2396,-0.0071,0.2325,1302.1303,0.147823,-435.295965,-435.28682,-435.285876,-435.330092,33.382,-1721.5621563741,-1731.820673506,-1741.896585519,-1599.483417969 +gdb_52374,C#CC(=O)COCC=O,6.66408,0.58509,0.5415,4.4225,70.85,-0.2618,-0.0675,0.1943,1883.836,0.106887,-457.723353,-457.713312,-457.712368,-457.760425,32.907,-1535.7316411141,-1542.762879459,-1551.0598034571,-1435.969632785 +gdb_80245,CC1C2OC(=N)C1C2O,2.3975,1.65129,1.28861,3.3285,73.18,-0.2485,0.0277,0.2762,1042.5176,0.148432,-439.073125,-439.065177,-439.064233,-439.105206,31.243,-1742.603160653,-1753.613433567,-1763.68934558,-1619.600729 +gdb_36538,N#CCN=C1OC2CC12,4.57418,0.90022,0.87379,5.8752,73.04,-0.2754,-0.0059,0.2695,1327.2074,0.112518,-416.777744,-416.76987,-416.768926,-416.811937,28.426,-1545.663226057,-1554.054276405,-1562.351200403,-1443.990452823 +gdb_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_35937,N#CC1CCCC=CC1,2.23481,1.46964,1.23969,3.9873,83.3,-0.2501,0.0069,0.257,1130.1441,0.173502,-366.045178,-366.036793,-366.035849,-366.078277,32.126,-1998.075252242,-2010.589664229,-2021.851568252,-1862.852710323 +gdb_32283,c1c(c(ncn1)CO)O,3.15098,1.45466,1.02596,2.562,69.91,-0.2424,-0.0417,0.2008,1089.3836,0.115084,-453.995285,-453.987909,-453.986965,-454.027297,28.019,-1545.496308663,-1554.199230984,-1562.496154982,-1442.198914628 +gdb_13505,CC(O)C1COC1C,3.03438,1.6282,1.17779,2.26,70.68,-0.241,0.0652,0.3061,1064.0558,0.175479,-386.124,-386.114827,-386.113883,-386.158104,33.366,-1826.6372834061,-1838.655963283,-1849.918494815,-1694.283085126 +gdb_20112,O=C(C1CC1)C1CO1,3.99979,1.4425,1.25085,2.1136,66.31,-0.2493,-0.028,0.2213,996.6044,0.129784,-383.720281,-383.712621,-383.711677,-383.752975,27.658,-1573.9852172631,-1583.399107281,-1592.289654793,-1467.4881548371 +gdb_17396,C1OCC11CC2NC12,4.81215,1.637,1.52537,2.7922,67.56,-0.2337,0.0729,0.3066,869.8767,0.143348,-363.785436,-363.778622,-363.777678,-363.816751,26.097,-1602.5996276631,-1613.432943039,-1622.916486556,-1488.499666193 +gdb_26664,Cc1c([nH]c(c1O)O)C,2.27823,1.54804,0.93451,1.2126,76.68,-0.1662,0.0602,0.2264,1233.9109,0.145546,-439.122063,-439.111819,-439.110875,-439.156992,36.613,-1773.3121960951,-1782.8817083451,-1792.9576203581,-1652.096910074 +gdb_74007,CC1=C2CCC2(O)CC1,2.46258,1.56111,1.16714,1.4333,86.76,-0.2192,0.021,0.2402,1151.7782,0.182223,-387.082259,-387.073398,-387.072454,-387.115322,34.639,-2033.2722320521,-2046.3765024991,-2058.231402527,-1891.3937021701 +gdb_47717,N=C1OCCOC11CC1,2.50771,1.826,1.19713,2.7598,74.11,-0.241,0.0198,0.2608,1042.2865,0.148781,-439.077811,-439.070034,-439.06909,-439.110276,30.289,-1745.543667827,-1756.66124478,-1766.737156793,-1622.78219963 +gdb_39731,C1OC11C2C3CC1CN23,3.2978,1.671,1.63809,2.6478,73.63,-0.2437,0.087,0.3307,905.6508,0.150882,-401.918238,-401.911892,-401.910947,-401.948681,26.802,-1782.086026933,-1794.1021967741,-1804.177481278,-1658.3117592101 +gdb_27948,Cc1cc(ncn1)C=O,3.16159,1.28539,0.91903,1.797,76.15,-0.2606,-0.0893,0.1713,1203.6532,0.113276,-416.880391,-416.872452,-416.871507,-416.913817,28.103,-1610.07514238,-1618.4254046431,-1626.7217011321,-1507.9210697431 +gdb_129725,NC1=C(O)N=NOC1=N,2.44571,1.91679,1.07483,3.1885,70.51,-0.2129,-0.0698,0.1431,1009.5576,0.088306,-486.033182,-486.025119,-486.024174,-486.065515,30.226,-1272.068674548,-1278.56213768,-1285.672442159,-1181.727458836 +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_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_122152,C(COC(CO)CO)O,1.98236,1.32692,1.27931,2.4338,71.85,-0.2525,0.0717,0.3242,1178.0096,0.182977,-498.475983,-498.466561,-498.465617,-498.510043,35.624,-1870.3100272791,-1883.0603826501,-1894.915282678,-1728.2890528541 +gdb_62035,CC(CCC1CO1)C#C,4.01773,0.65909,0.61334,1.9606,85.63,-0.2589,0.0555,0.3144,1843.8787,0.179707,-387.037958,-387.027642,-387.026698,-387.07437,37.171,-2005.4729558431,-2017.6642006951,-2029.519100723,-1865.6959536021 +gdb_14405,OC12CC3CC1CC23,3.24476,2.56828,2.04426,1.2665,70.51,-0.2495,0.0796,0.3291,747.4603,0.156366,-347.771502,-347.765318,-347.764374,-347.801216,26.404,-1742.460088601,-1754.5779149,-1764.6544544219,-1620.978111255 +gdb_38016,C1C2N=C3OC4C2C1C34,3.47781,2.18578,1.79924,3.7367,71.16,-0.2089,-0.0532,0.1556,782.8235,0.125695,-400.607597,-400.601866,-400.600922,-400.637193,25.106,-1587.498623578,-1598.123605966,-1607.013525969,-1476.563817504 +gdb_105041,CC1(CC1)C1(CO)CN1,2.62249,1.24369,1.11611,2.9681,81.07,-0.2439,0.0676,0.3115,1226.2751,0.193895,-404.307876,-404.298431,-404.297487,-404.342034,36.648,-2025.9021388471,-2039.5278692731,-2051.975765306,-1877.7171435151 +gdb_13977,CCCC12CC1CO2,5.06278,1.14265,1.05804,1.4816,75.68,-0.2283,0.0821,0.3104,1204.0732,0.176505,-348.969556,-348.961196,-348.960252,-349.002761,31.138,-1866.3981361731,-1878.927608376,-1890.190139908,-1733.7358309741 +gdb_31331,COc1c(ocn1)C=O,2.94411,1.31496,0.91423,4.2719,70.35,-0.2412,-0.0585,0.1827,1194.0089,0.100799,-473.855794,-473.847741,-473.846797,-473.889155,27.797,-1470.2353892391,-1477.624935223,-1485.328863216,-1374.522068978 +gdb_42579,O=C1C2C3C4CC1C4N23,3.0075,2.11253,1.62331,3.1341,70.55,-0.2423,-0.0227,0.2197,837.3031,0.127317,-400.7116,-400.705702,-400.704758,-400.741701,24.813,-1652.761442105,-1663.28163049,-1672.171550493,-1542.143528076 +gdb_63058,CC1(C)C2CC3CN2C13,3.07149,1.66552,1.41025,1.4906,85.14,-0.2225,0.0873,0.3098,1029.7079,0.196206,-367.165491,-367.157785,-367.156841,-367.196958,32.308,-2073.230122645,-2087.9477187311,-2100.395614764,-1923.6125242661 +gdb_72453,OC12CCC(C1)N1CC21,2.35263,2.12215,1.51227,1.935,76.77,-0.2276,0.0689,0.2965,947.2353,0.174206,-403.130016,-403.122972,-403.122028,-403.160807,30.313,-1914.6360080211,-1927.991282068,-1939.253186091,-1777.7091516581 +gdb_132492,Cc1cc(ccc1F)F,3.06252,1.2713,0.90337,0.4813,71.58,-0.2338,-0.0139,0.2199,1175.2877,0.11152,-469.95192,-469.944212,-469.943268,-469.984425,29.069,-1622.373063762,-1630.8689081131,-1639.165832111,-1520.1756930041 +gdb_61240,CC(CC#N)N1CC1C,1.90948,1.51829,0.95243,3.6898,83.24,-0.2353,0.0345,0.2697,1291.8871,0.181173,-383.263672,-383.253725,-383.25278,-383.298593,36.577,-1986.23541243,-1998.657580594,-2010.511853113,-1845.162604104 +gdb_125469,Cc1nc2c(o1)nno2,5.42535,1.35082,1.08886,4.3621,64.68,-0.2567,-0.0688,0.1879,1010.4785,0.077386,-468.779937,-468.772933,-468.771988,-468.811698,25.047,-1262.1019491011,-1268.372019029,-1274.8893275031,-1178.395386046 +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_49616,O=CN1C2CC2OC1=O,3.05567,1.59955,1.13169,6.5467,63.29,-0.2702,-0.0272,0.243,1010.2528,0.10125,-473.864339,-473.857111,-473.856166,-473.896458,26.639,-1475.597453644,-1483.504694553,-1491.207995037,-1379.104767205 +gdb_24239,C1C2OC2C2=C1NC=N2,4.01823,1.59969,1.2436,4.4221,70.08,-0.2141,0.0225,0.2366,951.3959,0.11644,-416.820683,-416.814464,-416.81352,-416.851171,25.13,-1572.607835008,-1582.0374127511,-1590.334336749,-1468.6101409291 +gdb_102457,COC(CO)C(=O)C=O,1.89054,1.35121,0.92117,1.7249,66.56,-0.2513,-0.1067,0.1446,1283.6314,0.131906,-496.091501,-496.081312,-496.080368,-496.127558,34.517,-1629.7293517691,-1638.4441967611,-1647.9271127691,-1515.7034363611 +gdb_26112,Cc1c([nH]cn1)C(C)C,2.47125,1.27124,1.03401,3.4092,85.66,-0.2059,0.0396,0.2455,1282.0934,0.18275,-383.32918,-383.319384,-383.31844,-383.364432,35.819,-2027.3422720021,-2039.8591940251,-2051.714094053,-1886.4771691551 +gdb_115876,CCC1COC2CC12O,2.45348,1.36403,1.04099,2.3964,77.38,-0.2252,0.0676,0.2928,1232.9781,0.182028,-424.211711,-424.202656,-424.201711,-424.245273,34.885,-1977.8286743571,-1990.810580549,-2002.664853068,-1836.007247794 +gdb_30557,CN=COc1ccc[nH]1,6.29404,0.76458,0.70241,1.834,81.37,-0.2006,0.0148,0.2154,1594.7669,0.13614,-418.031849,-418.023215,-418.022271,-418.065957,31.389,-1704.7737805881,-1714.465029584,-1723.947945592,-1589.676707317 +gdb_84872,CC1C=CCCC(C)=C1,2.11975,1.47008,0.9546,0.2037,94.76,-0.2243,0.0261,0.2505,1334.299,0.206605,-351.173637,-351.164233,-351.163289,-351.208227,36.115,-2226.945982303,-2241.4872483601,-2254.528140398,-2072.9107205641 +gdb_113074,CCC1CC(CO)C1O,2.14983,1.09658,0.90225,1.3368,81.77,-0.2527,0.0619,0.3146,1438.029,0.20443,-425.408871,-425.398333,-425.397389,-425.444691,38.628,-2101.205728883,-2115.0341447161,-2128.075036754,-1947.43025587 +gdb_125104,CC1=C(O)C(=N)NN=C1,2.35147,1.87807,1.05094,1.1283,78.01,-0.2066,-0.0324,0.1741,1085.7563,0.126123,-434.100209,-434.092099,-434.091155,-434.134236,30.235,-1599.066124484,-1608.197007943,-1617.086927946,-1490.295596951 +gdb_71044,CC12CC3=CC4C(C14)C23,3.04614,2.10498,1.632,1.5021,84.34,-0.1925,-0.0171,0.1754,884.6894,0.160578,-348.65799,-348.651318,-348.650374,-348.68833,28.981,-1904.058088808,-1916.7594984771,-1927.428406495,-1774.0978373631 +gdb_13077,CC1COC1CC#C,4.28798,1.26502,1.05335,2.3286,73.78,-0.2428,0.0545,0.2974,1135.3965,0.152028,-347.752471,-347.743767,-347.742823,-347.786565,31.33,-1730.5179648221,-1741.054468441,-1751.131007963,-1611.784476896 +gdb_100631,CC(C)(C#N)C(O)CO,2.49353,1.09243,0.9612,4.0361,75.09,-0.2732,0.0337,0.307,1315.5447,0.16846,-440.29391,-440.283361,-440.282417,-440.329153,38.669,-1880.805115304,-1891.9603427971,-1903.2222468201,-1746.4159053371 +gdb_62527,CC1(C)C(OC1=N)C#C,2.4896,1.36658,1.14563,2.3683,79.88,-0.2658,0.0094,0.2752,1149.8701,0.145008,-401.920683,-401.911259,-401.910314,-401.954627,35.03,-1783.6202864381,-1793.704983577,-1803.7802680811,-1662.0429277241 +gdb_78608,CC1C2N3C(C)C2(C)C13,2.84907,1.41961,1.12885,1.7768,87.08,-0.2218,0.0918,0.3135,1199.4618,0.193038,-367.131541,-367.122565,-367.121621,-367.16448,35.096,-2051.926192095,-2065.8468517511,-2078.294747784,-1903.232286964 +gdb_114263,CCC1CC23CC(O2)C13,4.06278,1.15402,1.09579,1.7168,84.19,-0.2264,0.0705,0.2969,1215.7425,0.182002,-386.965806,-386.95769,-386.956746,-386.998254,32.579,-1960.1969264751,-1973.7686911271,-1985.623591155,-1817.932478558 +gdb_37494,C1C2C3C1C1N=C3OC21,3.43521,2.28262,1.88105,3.9458,70.15,-0.2005,-0.0499,0.1506,762.2968,0.125023,-400.599515,-400.593736,-400.592792,-400.62907,25.525,-1582.42709584,-1593.021957796,-1601.911877799,-1471.4665618971 +gdb_40753,C1OC1C1CC2OCC12,3.68747,1.138,1.00737,1.6889,74.98,-0.2441,0.0704,0.3145,1211.4089,0.159908,-422.959204,-422.951376,-422.950432,-422.992626,29.592,-1819.7208792081,-1831.6956334551,-1842.364541473,-1691.1825631571 +gdb_88849,CC1OC1C1CCC=C1,3.74544,0.9818,0.85621,1.8936,84.94,-0.2395,0.0239,0.2634,1412.399,0.182713,-387.087351,-387.078471,-387.077527,-387.121726,33.242,-2036.4675078801,-2049.559855656,-2061.414755684,-1895.412269806 +gdb_100124,CC(C)(CN1CC1)OC,3.44237,0.88233,0.86889,0.6461,86.6,-0.2326,0.0836,0.3162,1511.198,0.214364,-405.509439,-405.498537,-405.497593,-405.545569,40.021,-2152.0421155001,-2166.530670801,-2180.164558844,-1991.7236061441 +gdb_23620,FC1=CC(=N)N=CN1,4.10919,1.85218,1.27671,5.3184,61.05,-0.2173,-0.0245,0.1929,846.0039,0.085569,-418.83807,-418.831721,-418.830777,-418.868697,23.774,-1242.202383693,-1248.883472016,-1255.402035508,-1160.569110374 +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_24310,C1C2NCC3=C2N1C=N3,3.02464,2.30498,1.50049,2.8095,73.85,-0.2079,-0.0277,0.1802,848.5249,0.128381,-396.861715,-396.855506,-396.854561,-396.89204,25.381,-1586.084845801,-1596.409251378,-1605.298543872,-1475.247303622 +gdb_29020,c1cncc(c1C=O)O,2.68486,1.56022,0.98678,2.9446,73.77,-0.2517,-0.0782,0.1734,1098.1353,0.102298,-436.75292,-436.745592,-436.744648,-436.784864,27.389,-1542.3568811361,-1550.201998654,-1557.905926647,-1446.010404294 +gdb_96347,CC1CCCCC1(C)O,2.05771,1.56383,1.14476,1.3345,87.86,-0.2555,0.072,0.3275,1230.4202,0.229711,-389.524875,-389.515233,-389.514289,-389.558135,38.996,-2310.3325157681,-2326.5009126621,-2340.72779671,-2141.8356816151 +gdb_126672,CCCOc1nc[nH]n1,6.49888,0.73936,0.67214,2.7456,74.44,-0.2323,0.0146,0.2469,1661.4502,0.149072,-435.292861,-435.284097,-435.283153,-435.327366,31.135,-1719.6143684381,-1730.111966499,-1740.1878785121,-1597.772828435 +gdb_113184,[NH3+]CC1CC1(O)C([O-])=O,3.38459,1.0049,0.89193,17.7162,74.31,-0.1689,-0.0428,0.126,1320.0712,0.146987,-476.168097,-476.158913,-476.157969,-476.202488,33.666,-1665.5230926381,-1675.757136919,-1685.8330489321,-1543.7141831031 +gdb_17916,OC1C2COC1C=C2,3.39729,2.30046,2.2136,1.4634,63.57,-0.2447,0.0029,0.2476,716.5156,0.133224,-383.732997,-383.726997,-383.726053,-383.762651,25.046,-1581.9646217071,-1592.420176665,-1601.310724177,-1473.5599319211 +gdb_100429,CC(C)CN=C(C)OC,2.81705,0.79445,0.68478,0.7388,89.6,-0.2428,0.0322,0.275,1778.235,0.213897,-405.567484,-405.555735,-405.554791,-405.606431,41.166,-2188.465875405,-2202.4229305831,-2216.056818626,-2029.915058902 +gdb_120330,COCC1C2COCC12,3.14294,1.05717,1.00176,1.109,78.99,-0.2393,0.082,0.3214,1316.1236,0.183356,-424.200695,-424.191802,-424.190858,-424.235159,32.616,-1970.9160352131,-1983.999597863,-1995.854497891,-1829.660621768 +gdb_133030,CN=C1OC=CC=C1F,2.46208,1.64788,0.99325,3.3367,76.01,-0.2103,-0.0442,0.1661,1123.4024,0.111761,-461.932101,-461.924108,-461.923164,-461.965193,29.115,-1557.892121449,-1566.2084982261,-1574.505422224,-1455.667767804 +gdb_51890,O=COC1CCCCO1,4.24422,0.91868,0.79437,5.0765,73.58,-0.2673,0.0062,0.2735,1425.0019,0.160034,-460.202713,-460.194302,-460.193357,-460.236317,31.119,-1835.8491155261,-1847.457404517,-1858.125685026,-1707.1689824411 +gdb_39325,C1OC2C3OC3CCC12,2.86138,1.74191,1.31005,2.9942,73.58,-0.2428,0.0683,0.3111,1000.0155,0.1621,-423.000921,-422.993788,-422.992844,-423.032836,28.271,-1845.8986721611,-1858.3095451631,-1868.978453181,-1716.414700047 +gdb_99779,CCC(C(C)O)C1CC1,1.83764,1.23688,0.8984,1.3541,88.71,-0.2532,0.0757,0.3289,1467.6346,0.227143,-389.482782,-389.471755,-389.470811,-389.518965,40.989,-2283.918779431,-2299.21807636,-2313.444960408,-2117.256154085 +gdb_55293,CC(=O)C1CCC11CO1,2.36157,1.47223,1.10415,1.0288,76.04,-0.2433,-0.0158,0.2276,1157.9945,0.15726,-423.016111,-423.007118,-423.006174,-423.05038,33.096,-1855.4305338711,-1866.674240133,-1877.343148151,-1727.4237179431 +gdb_128559,COC1=CC(=N)NN=C1,3.0491,1.30806,0.92073,1.8486,77.82,-0.2057,-0.0411,0.1647,1215.3026,0.126233,-434.071283,-434.063403,-434.062459,-434.103757,29.793,-1580.91479915,-1590.1900096791,-1599.079929682,-1471.1697501401 +gdb_123504,c1c2ncnnn2nn1,4.29865,1.84857,1.29268,3.409,65.98,-0.2788,-0.1252,0.1536,845.3654,0.06869,-443.855219,-443.849711,-443.848767,-443.885158,21.144,-1136.538653219,-1142.858296358,-1148.783236336,-1057.961976239 +gdb_39046,C1C2OC=NC3CC2C13,2.50402,2.28253,1.83152,2.0971,74.01,-0.2415,0.0149,0.2563,844.2124,0.151535,-401.923516,-401.917299,-401.916355,-401.953667,26.532,-1785.398019435,-1797.495137937,-1807.57104995,-1661.440519084 +gdb_20866,CCCc1cnn[nH]1,6.78113,1.03438,0.95895,4.9685,70.32,-0.249,0.0032,0.2521,1225.127,0.143766,-360.053525,-360.045652,-360.044707,-360.086937,27.949,-1609.952778125,-1620.1209339611,-1629.603849969,-1496.808512862 +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_12009,CC1(C)OCC2OC12,3.21916,2.06621,1.81217,2.1403,66.86,-0.251,0.0868,0.3378,831.9533,0.152815,-384.933448,-384.925779,-384.924835,-384.964883,29.6,-1707.4068083521,-1718.592156277,-1728.668695799,-1586.748750323 +gdb_81991,CC1C2CC2C1(O)C#N,2.46044,1.45436,1.29109,3.3917,76.0,-0.2758,0.014,0.2898,1075.7121,0.146777,-401.931998,-401.923276,-401.922331,-401.964968,33.23,-1790.7205507731,-1801.2457592301,-1811.321043734,-1668.5319982931 +gdb_109966,CC1CC(C#N)C1CO,2.31608,1.34356,0.96397,4.3691,79.18,-0.2665,0.0194,0.2859,1260.7854,0.170992,-403.154568,-403.145192,-403.144248,-403.188714,34.892,-1930.042608989,-1941.9345320481,-1953.196436071,-1795.2210453211 +gdb_64862,CC1(CC(C1)C#N)C=O,3.95641,0.89811,0.83233,2.5589,77.76,-0.2643,-0.0416,0.2227,1380.629,0.146278,-401.968405,-401.959304,-401.95836,-402.002719,33.033,-1813.5662709361,-1823.853653482,-1833.929565495,-1692.2210905521 +gdb_56300,C(COCC#N)C(=O)N,7.08536,0.52666,0.49474,4.2414,70.86,-0.2601,0.0106,0.2706,2067.775,0.133508,-455.176801,-455.166213,-455.165268,-455.215402,34.626,-1659.0566123931,-1667.521081294,-1677.003369793,-1546.522913387 +gdb_101155,CC(CO)C1C(C)C1C,2.28594,1.05165,0.85678,1.3182,89.17,-0.2587,0.0745,0.3332,1501.6865,0.226874,-389.481047,-389.469684,-389.46874,-389.517354,41.57,-2282.830051316,-2297.918505221,-2312.145389269,-2116.245237086 +gdb_122683,C1CCC(C1)CCCO,4.75536,0.59836,0.55371,1.2867,89.4,-0.2611,0.081,0.342,2055.1423,0.229872,-389.508503,-389.498034,-389.49709,-389.546168,37.659,-2300.0589384201,-2315.7083853711,-2329.935269419,-2134.326281412 +gdb_22273,CC(=NO)C1CC(=N)O1,3.6261,0.96077,0.85235,2.7561,74.14,-0.2605,-0.0084,0.252,1357.7753,0.134146,-455.105472,-455.096274,-455.09533,-455.140846,32.861,-1614.2970229321,-1623.633729343,-1633.116645351,-1499.738352383 +gdb_68984,OC12CC1(CC#C)CC2,3.30219,1.07496,0.95332,1.4226,81.6,-0.2433,0.0565,0.2998,1283.648,0.157273,-385.825237,-385.816111,-385.815167,-385.85923,34.855,-1872.3312337681,-1883.492108842,-1894.16101686,-1744.4072490281 +gdb_121167,OCCC1OCC11CC1,3.22083,0.90238,0.77686,0.9156,79.41,-0.2419,0.074,0.3159,1518.0785,0.18142,-424.183934,-424.174386,-424.173442,-424.219052,34.889,-1960.3983568641,-1973.070901119,-1984.925801147,-1819.553334305 +gdb_99705,CC#CC(CO)C1CO1,2.51931,0.9115,0.70111,3.3197,81.02,-0.2454,0.0482,0.2935,1617.4454,0.156962,-422.973887,-422.963605,-422.962661,-423.01183,35.586,-1828.9345938551,-1839.369441016,-1850.0383490341,-1703.233245993 +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_118405,CCC(=NCC)OCC,1.8078,1.02563,0.70401,0.699,90.43,-0.2376,0.0347,0.2723,1742.2481,0.214803,-405.569228,-405.557609,-405.556665,-405.608125,40.446,-2189.5602511011,-2203.5988824491,-2217.232770492,-2030.978059148 +gdb_31207,COc1c(cco1)C#C,2.43931,1.52615,0.94442,2.1039,78.65,-0.1953,0.0148,0.21,1186.316,0.111148,-420.612632,-420.604076,-420.603132,-420.646429,31.036,-1602.9290698881,-1610.8927866071,-1619.189710605,-1501.3679932561 +gdb_122958,CCCCCC(C)CC,5.0111,0.45602,0.43536,0.0448,101.26,-0.2916,0.0855,0.3771,2701.026,0.273149,-354.781619,-354.769076,-354.768131,-354.820877,44.716,-2607.432299399,-2625.3351311691,-2641.933371728,-2416.2133643561 +gdb_58273,CC(C)C(C)NC(C)=O,2.4948,0.92045,0.87968,3.3005,86.78,-0.2379,0.0377,0.2756,1548.6247,0.214459,-405.601941,-405.590126,-405.589182,-405.640369,41.854,-2210.087953018,-2224.0035926021,-2237.637480645,-2051.2114593441 +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_101077,OCC(O)C1(CN1)C#C,2.32561,1.32005,0.94273,2.4927,74.22,-0.242,0.0397,0.2818,1246.3471,0.145761,-439.010896,-439.001326,-439.000382,-439.045145,35.761,-1703.5539030921,-1713.546356408,-1723.622268421,-1581.911910951 +gdb_5564,Cc1c(nc[nH]1)CO,3.29393,1.87291,1.2614,3.8114,67.31,-0.2127,0.0278,0.2404,942.502,0.131989,-379.961766,-379.95389,-379.952946,-379.994178,28.633,-1564.6441182891,-1573.921838854,-1582.812386366,-1457.609908159 +gdb_64335,CC1(CCOC(=O)N1)C,2.54571,1.39623,1.135,5.3684,75.59,-0.2475,0.0575,0.305,1161.9705,0.171546,-440.348771,-440.33987,-440.338926,-440.382297,34.201,-1915.2308865531,-1927.4202488781,-1938.6821529011,-1779.764243633 +gdb_92553,OC1CC2OCC2C=C1,3.29418,1.2958,1.03062,1.8008,76.18,-0.2416,0.0056,0.2472,1162.6595,0.161107,-423.013686,-423.005891,-423.004947,-423.046114,30.57,-1853.9088245461,-1865.90428659,-1876.573194608,-1724.746764549 +gdb_28344,Cc1ccc(oc1=O)N,3.18935,1.39482,0.97683,4.8398,79.75,-0.1991,-0.0313,0.1678,1164.0409,0.124487,-437.9639,-437.95558,-437.954636,-437.996566,31.561,-1674.4061100421,-1683.4058441201,-1692.295764123,-1565.141732926 +gdb_66513,OC12C3C1C1=NCC2N31,3.24963,1.94561,1.70581,2.7804,70.16,-0.2156,-0.0323,0.1833,819.7394,0.113467,-416.672896,-416.666655,-416.665711,-416.70303,26.143,-1479.870162425,-1489.28593497,-1497.582858968,-1375.6503301601 +gdb_6026,CC(C)(C#N)N(C)C,2.62819,1.7629,1.44076,4.0795,75.29,-0.225,0.0372,0.2622,997.0512,0.174826,-345.185472,-345.175754,-345.17481,-345.219052,35.81,-1841.012259578,-1852.68894705,-1863.951478582,-1708.225080088 +gdb_76642,CC1C(C2COC2)N1C,2.93997,1.05684,0.89714,2.0072,82.45,-0.2192,0.0712,0.2903,1383.2156,0.193092,-404.288579,-404.278677,-404.277733,-404.32446,35.388,-2013.7930976741,-2027.1320564871,-2039.57995252,-1866.689300349 +gdb_91258,C[NH+]1C[C-]2OC(=O)C=C12,2.23842,1.28874,0.93928,7.4339,79.89,-0.1831,-0.0196,0.1636,1239.9029,0.122926,-437.841902,-437.833067,-437.832123,-437.876414,31.54,-1597.8512670601,-1606.5278340031,-1615.4177540061,-1489.745271558 +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_37530,C1OC2C3C4OC3C1C24,3.71689,1.9116,1.67862,0.482,68.71,-0.2384,0.077,0.3154,827.9288,0.139973,-421.784651,-421.779098,-421.778154,-421.814359,24.119,-1710.5299206451,-1722.1551523791,-1731.638068387,-1593.03199794 +gdb_81746,CC1C2CC2(C#N)N1C,3.11399,1.29014,1.0882,4.8637,81.43,-0.2265,0.0121,0.2386,1166.4386,0.158689,-382.041341,-382.032442,-382.031498,-382.074566,33.592,-1847.0633288651,-1858.3660209731,-1869.034928991,-1718.2972270471 +gdb_33266,C#CC#CC#CC1CC1,13.22889,0.45488,0.45424,2.0624,120.36,-0.2228,-0.0462,0.1766,2326.1665,0.111163,-346.27252,-346.263566,-346.262622,-346.306937,32.359,-1662.857434406,-1670.5726575611,-1678.869581559,-1562.1974606981 +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_128558,COC1=CC(=N)N=NO1,1.87215,1.02283,0.69655,1.9927,67.9,-0.2512,-0.0247,0.2265,1534.3188,0.094068,-470.060025,-470.048345,-470.047401,-470.102123,34.828,-1437.517069979,-1442.630013311,-1450.333941304,-1346.9261056851 +gdb_83145,CN1C2COC(=O)C12C,2.05378,1.89213,1.48692,3.5525,72.09,-0.2457,0.0,0.2457,997.9226,0.147472,-439.102925,-439.094494,-439.09355,-439.135603,31.64,-1761.3029288531,-1772.01011492,-1782.086026933,-1638.675120073 +gdb_22287,CC1(C)C2CC(=NO)C12,3.72543,1.00811,0.98244,1.2639,84.75,-0.2268,0.0154,0.2422,1309.9189,0.169062,-403.085025,-403.075808,-403.074864,-403.118457,35.552,-1886.403750602,-1898.3954475921,-1909.657351615,-1751.1341455081 +gdb_16212,O=C1CNCC11CO1,3.10599,2.28526,1.50117,2.1669,61.02,-0.2247,-0.0414,0.1832,827.5486,0.11961,-399.784218,-399.77725,-399.776306,-399.815635,25.956,-1465.502088852,-1474.461034845,-1482.758586352,-1364.5810714 +gdb_92764,CC1CC=C(C1)C1CN1,3.6575,0.95916,0.82732,1.7393,90.32,-0.2195,0.0194,0.2389,1467.7262,0.195765,-367.206545,-367.197708,-367.196764,-367.24033,34.009,-2098.9918771311,-2112.9997605381,-2125.447656571,-1950.828844614 +gdb_41332,C1OC2C3OCC12C=C3,2.99455,1.9027,1.76181,1.5086,71.37,-0.2491,0.0015,0.2506,851.1349,0.138424,-421.751063,-421.744879,-421.743935,-421.781163,26.42,-1689.453148353,-1700.682421908,-1710.165337916,-1572.2012091761 +gdb_110401,CCC1C2C3C1C2C3=O,5.52148,0.93518,0.9236,3.4653,80.34,-0.2394,0.0088,0.2482,1325.8526,0.159199,-385.838548,-385.830596,-385.829652,-385.871332,30.593,-1880.6840060671,-1892.5815767071,-1903.250484725,-1752.0013629461 +gdb_103442,OCC1(O)C2NC2C1O,2.41686,1.57353,1.31576,2.7111,66.55,-0.2385,0.0647,0.3032,1028.6955,0.147948,-476.164208,-476.155898,-476.154954,-476.19674,32.846,-1663.082710137,-1673.865197284,-1683.941109297,-1540.107261371 +gdb_70392,CC12NC1CC2(N)C#N,2.43043,1.53097,1.35061,3.9465,76.1,-0.245,0.0258,0.2708,1044.4044,0.147995,-398.097014,-398.088322,-398.087378,-398.129806,33.439,-1733.394466078,-1743.9378722961,-1754.013784309,-1610.73402683 +gdb_92241,CC1CC2CC3OCC123,2.59246,1.62616,1.286,1.9131,81.73,-0.2363,0.0691,0.3055,1079.5508,0.183416,-387.042089,-387.034148,-387.033204,-387.074374,31.684,-2008.065195522,-2021.7467742491,-2033.601674277,-1865.6984636381 +gdb_110979,COC1C2CC1(C)C2O,2.37946,1.30851,1.16295,1.7643,79.92,-0.2418,0.0788,0.3206,1211.3517,0.181039,-424.168769,-424.159317,-424.158373,-424.202763,35.579,-1950.8821828791,-1963.6149679981,-1975.469868026,-1809.3318402041 +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_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_46962,O=C1CCC2CC=CC12,2.6258,1.72352,1.22535,2.9057,79.41,-0.2237,-0.0155,0.2082,1044.386,0.161707,-385.939505,-385.932079,-385.931135,-385.971819,29.299,-1944.03543218,-1956.2630725541,-1966.931980572,-1815.0578598291 +gdb_852,c1c(coc1N)O,7.5174,2.03418,1.60388,2.7516,52.68,-0.1779,0.0453,0.2232,710.6391,0.090519,-360.528914,-360.522283,-360.521339,-360.559077,24.468,-1209.487201978,-1215.991332763,-1222.510523764,-1130.277368417 +gdb_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_87410,CC1CC11C2C3CC1N23,3.39135,1.36715,1.29654,1.8172,82.36,-0.2286,0.0819,0.3105,1084.06,0.171986,-365.938107,-365.930449,-365.929505,-365.97002,30.785,-1930.8872361031,-1943.8578471331,-1955.119751156,-1794.9204685101 +gdb_97887,CCC(=O)CC#CCO,6.33779,0.51321,0.48966,1.3611,82.31,-0.2404,-0.012,0.2284,2242.839,0.154903,-423.009842,-422.998563,-422.997618,-423.049752,37.37,-1851.4966799501,-1861.305900638,-1871.974181147,-1727.029642291 +gdb_129135,N=C1N=CON=CC1=O,2.61654,1.78203,1.15792,2.6672,66.6,-0.2772,-0.1048,0.1724,972.5272,0.077044,-468.757847,-468.75053,-468.749586,-468.79063,26.054,-1248.240275291,-1254.313934902,-1260.831870885,-1165.175026434 +gdb_53380,CC#CC1COC(C)C1,4.49204,0.72094,0.66741,1.6045,88.68,-0.2408,0.0571,0.2979,1763.0786,0.181545,-387.082329,-387.07214,-387.071196,-387.120195,35.693,-2033.3161576821,-2045.5870961771,-2057.441996205,-1894.4515535271 +gdb_51639,O=COC1OC2CC1C2,4.79834,1.00994,0.98484,4.5029,69.61,-0.2683,0.0044,0.2727,1220.3404,0.136768,-458.96529,-458.957847,-458.956902,-458.998122,28.012,-1687.206666133,-1697.645278348,-1707.127566847,-1571.413057872 +gdb_98900,COC(=O)C1COCO1,4.09119,1.01484,0.92878,2.3998,64.84,-0.2618,0.0045,0.2663,1281.1423,0.135572,-496.120432,-496.111439,-496.110495,-496.156516,30.312,-1647.8838146481,-1657.3491604041,-1666.8320764121,-1533.8748419831 +gdb_104724,C1C(CC1(CO)CO)O,2.69774,1.04824,0.92895,2.5652,74.22,-0.2563,0.0527,0.309,1339.0737,0.181828,-461.339428,-461.329807,-461.328862,-461.373664,36.765,-1921.2963885471,-1933.9224971361,-1945.7767696551,-1779.641879378 +gdb_133095,c1c(cncc1F)CO,3.65042,1.06199,0.83797,2.1074,70.58,-0.2538,-0.0348,0.2191,1269.3654,0.11341,-461.958388,-461.950743,-461.949799,-461.99121,28.4,-1574.3874505321,-1582.922200441,-1591.219124439,-1471.9936694571 +gdb_82846,CC1C2OC3CC2C1O3,3.13224,1.75124,1.74122,1.9833,73.08,-0.2453,0.0881,0.3334,903.4542,0.162218,-423.030355,-423.023653,-423.022709,-423.061151,27.974,-1864.3687720671,-1877.0501014481,-1887.719009466,-1734.182617382 +gdb_85777,CC1OC(C(N)=O)C1=O,2.48813,1.38966,1.07975,2.4964,66.61,-0.2504,-0.048,0.2024,1138.5256,0.122082,-475.052262,-475.043182,-475.042238,-475.087049,32.367,-1593.178207537,-1601.700407266,-1610.590327269,-1484.9887533381 +gdb_74488,CC1=CC2(CCC1)CC2,2.66107,1.31171,0.98381,0.2861,94.51,-0.2126,0.0338,0.2464,1307.3973,0.207261,-351.175529,-351.166802,-351.165858,-351.208476,35.029,-2228.133229331,-2243.0993189811,-2256.140211019,-2073.0669703051 +gdb_113380,CCC1CC1(CC)CO,1.93983,1.11272,0.81076,1.4481,90.17,-0.247,0.0758,0.3228,1572.4296,0.226999,-389.482585,-389.471262,-389.470318,-389.519395,41.239,-2283.795160158,-2298.9087144231,-2313.135598471,-2117.525982955 +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_106277,CCC12CC(C)(C1)C2O,2.6934,1.22092,1.00589,1.4056,86.45,-0.2433,0.0728,0.3161,1316.8248,0.204396,-388.25638,-388.246548,-388.245603,-388.290642,37.742,-2142.192106727,-2156.4641714231,-2169.504435952,-1987.6949983641 +gdb_31358,CNc1cc(=O)cco1,3.90667,1.14606,0.89424,5.8485,77.5,-0.215,-0.0167,0.1983,1250.7401,0.125271,-437.931141,-437.922859,-437.921915,-437.964417,30.27,-1653.8495427111,-1662.8731221311,-1671.763042134,-1544.967946085 +gdb_21831,C(=O)Nc1n[nH]nn1,6.36953,1.49052,1.20787,5.1551,54.93,-0.2614,-0.0356,0.2258,887.9354,0.074337,-426.899276,-426.89281,-426.891866,-426.931027,22.169,-1079.961186761,-1085.679048769,-1091.604616256,-1005.015276855 +gdb_2779,CCC1COC1=O,4.28002,2.24838,1.58856,3.9218,56.77,-0.2707,0.0098,0.2805,778.5544,0.125233,-345.686524,-345.6795,-345.678556,-345.717833,24.829,-1456.6504468981,-1465.5742523871,-1473.872431403,-1358.411402912 +gdb_74789,CC1=CC2CC1OC=N2,2.833,1.73192,1.53082,2.2376,75.54,-0.2352,0.0019,0.2371,952.8066,0.150644,-401.968822,-401.961745,-401.960801,-402.000006,28.525,-1813.8279421891,-1825.3854029511,-1835.461314964,-1690.5186586351 +gdb_110402,CCC1C2C3N1C2C3=O,5.45819,0.97904,0.96283,3.6195,77.32,-0.2485,-0.0148,0.2337,1271.0619,0.147218,-401.864062,-401.856197,-401.855252,-401.896734,29.988,-1748.090099349,-1759.1530830191,-1769.228367523,-1625.714549187 +gdb_102134,CCC(CC#C)C#CC,2.42338,0.83254,0.64282,0.8619,94.61,-0.2452,0.0445,0.2897,1777.577,0.178728,-349.908429,-349.897007,-349.896063,-349.947144,39.668,-2060.8681953451,-2072.366042752,-2084.22094278,-1922.792370003 +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_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_100749,CC(C)C(C)C(O)CO,2.72819,0.86732,0.79167,2.3777,84.84,-0.2549,0.0618,0.3167,1609.0609,0.226646,-426.629687,-426.618235,-426.617291,-426.666149,42.635,-2239.4271363131,-2254.4591144081,-2268.6859984561,-2072.6835623061 +gdb_34900,C#CC1C2NC2C1C#N,1.97474,1.9285,1.20342,5.4537,75.02,-0.2532,0.0148,0.268,1032.8471,0.112388,-379.594771,-379.586827,-379.585883,-379.62748,29.794,-1567.521874563,-1575.8696267901,-1584.166550788,-1465.173901645 +gdb_98100,COC(=O)C(=O)C1CC1,4.32237,0.92052,0.81054,0.9806,71.75,-0.2495,-0.0683,0.1812,1427.3012,0.134161,-458.992741,-458.983358,-458.982414,-459.028313,32.36,-1704.4324156921,-1713.653660447,-1723.136576455,-1590.3581820911 +gdb_11109,CN=C1CC(CO)O1,4.60509,1.19316,1.01417,0.8615,68.0,-0.2528,0.0256,0.2784,1160.0712,0.141311,-400.991004,-400.982448,-400.981503,-401.024814,30.032,-1594.919545012,-1604.659112201,-1614.142028209,-1482.129194825 +gdb_97615,CCC#CC(C=O)C#C,2.46893,0.7713,0.62411,2.7173,85.71,-0.2482,-0.0361,0.2122,1795.1422,0.131561,-384.634157,-384.623575,-384.622631,-384.673529,35.797,-1752.7694339621,-1761.2395504441,-1770.722466452,-1641.591781905 +gdb_6251,CC(=O)NC(=N)C=O,4.2752,1.33009,1.03586,3.918,62.59,-0.2671,-0.0777,0.1894,1076.6138,0.105545,-415.904301,-415.895703,-415.894758,-415.939102,28.731,-1392.251080755,-1399.298006825,-1407.001934818,-1299.830927726 +gdb_59047,CC(C)C1=CCCCC1,2.94194,1.00051,0.92314,0.1587,95.51,-0.2247,0.0353,0.26,1468.5358,0.230166,-352.390762,-352.381005,-352.380061,-352.4253,37.725,-2362.851254014,-2378.9481148821,-2393.17499893,-2195.4124000351 +gdb_123056,COCCOC1CCC1,2.76249,0.96727,0.75859,1.4794,83.78,-0.2391,0.0853,0.3244,1574.9358,0.204313,-425.394561,-425.384342,-425.383398,-425.431879,36.394,-2092.2260750931,-2106.254666297,-2119.295558335,-1939.390610562 +gdb_81090,CC1C2CC1(C=O)C2C,1.91062,1.57545,1.17099,2.9418,84.6,-0.2414,-0.0264,0.2149,1192.1963,0.181512,-387.052559,-387.043363,-387.042419,-387.086525,34.606,-2014.635214752,-2027.5292696841,-2039.384169712,-1873.3233254971 +gdb_64986,CC1(CN1)C(=O)OC=N,3.67525,1.01688,0.85049,1.7788,72.94,-0.2611,-0.0287,0.2324,1345.1506,0.134554,-455.148632,-455.139433,-455.138489,-455.183527,32.645,-1641.3803113721,-1650.716390274,-1660.199306282,-1526.521064012 +gdb_5865,CC(C)(C)CCC#C,3.98117,0.95626,0.93999,0.8851,84.44,-0.2564,0.058,0.3144,1369.7083,0.196802,-313.051121,-313.040851,-313.039907,-313.085993,38.23,-2053.9141406071,-2067.022803617,-2079.471327159,-1909.182954811 +gdb_11155,C#CC1=NCC(=O)O1,6.10981,1.44422,1.17661,2.1429,60.89,-0.2812,-0.0617,0.2195,920.9153,0.071492,-397.409737,-397.403154,-397.40221,-397.440657,23.905,-1231.197130851,-1236.843456833,-1242.76902432,-1156.70616497 +gdb_105721,COC1(OCC=C1)C#C,2.41861,1.53544,1.23958,0.9825,76.44,-0.2536,-0.0015,0.2521,1083.5956,0.133352,-421.780259,-421.77134,-421.770395,-421.813948,32.842,-1707.7739011171,-1717.286937557,-1726.769226056,-1592.774091741 +gdb_43957,O=C1OC23CC(OC2)C13,3.65355,1.45544,1.4228,3.5602,65.63,-0.2648,-0.0147,0.2501,930.9666,0.113264,-457.669676,-457.663291,-457.662347,-457.700376,25.925,-1502.0488405211,-1511.3742517701,-1519.6711757681,-1398.2883448441 +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_95286,CC1CCC2COC12C,2.03051,1.84618,1.37361,1.6142,84.22,-0.24,0.076,0.3159,1100.2074,0.206582,-388.306136,-388.297299,-388.296354,-388.339,34.995,-2173.414444531,-2188.3108806821,-2201.351145211,-2018.0400785861 +gdb_108519,OCC12CCC1OCC2,2.63788,1.42069,1.17294,1.6286,77.43,-0.2408,0.0703,0.311,1136.399,0.18362,-424.217655,-424.209086,-424.208141,-424.251064,32.944,-1981.5585878531,-1994.8454634191,-2006.699735938,-1839.641152413 +gdb_49443,O=CN1C2C3OCC1C23,3.20009,1.69977,1.4705,4.0069,68.52,-0.228,0.0164,0.2444,907.8364,0.12612,-437.859259,-437.852614,-437.85167,-437.890409,26.183,-1608.742940773,-1618.793752426,-1627.683672429,-1498.527260013 +gdb_127596,Cn1c(c(cn1)N)C#N,2.04865,1.95907,1.00881,2.5492,77.61,-0.2177,-0.0305,0.1871,1109.039,0.114281,-413.022451,-413.013813,-413.012868,-413.056484,30.606,-1538.343961081,-1546.254967044,-1554.551263533,-1436.210596241 +gdb_83094,CC1C2OC=NC1C=C2,2.37013,1.99138,1.87812,1.933,74.08,-0.2421,-0.005,0.2371,885.3139,0.150676,-401.961655,-401.954664,-401.95372,-401.992589,28.492,-1809.3305851861,-1820.942011722,-1831.017923735,-1685.864424382 +gdb_65677,CC1(OC=N)C2CCC12,3.96849,1.00598,0.95665,3.5461,81.66,-0.2536,0.0247,0.2782,1314.4794,0.170246,-403.113954,-403.105113,-403.104168,-403.14749,33.599,-1904.556958463,-1916.784598837,-1928.045875351,-1769.352614305 +gdb_78286,CC12OC1(C)C1C(O)C21,2.25852,1.66513,1.46533,0.6495,74.4,-0.2432,0.0635,0.3068,1024.1936,0.156878,-422.975509,-422.966591,-422.965647,-423.008468,34.273,-1829.9524134531,-1841.24318289,-1851.912090908,-1701.1235607351 +gdb_44925,O=C1CC2CC1OC2=O,3.14705,1.48169,1.4639,3.9494,64.27,-0.2577,-0.0419,0.2158,935.144,0.114554,-457.825988,-457.819395,-457.818451,-457.857105,26.033,-1600.1360273291,-1609.330916706,-1617.627840704,-1496.637202905 +gdb_113590,OCC1CC11CCOC1,3.99056,0.90119,0.83153,2.2517,78.87,-0.249,0.0722,0.3212,1433.3501,0.183019,-424.205847,-424.196748,-424.195804,-424.240544,33.756,-1974.1489615811,-1987.1032573771,-1998.958157405,-1833.0397577331 +gdb_15952,C#CC1CCC11CN1,3.04113,1.91774,1.35246,1.0726,74.52,-0.2409,0.038,0.2789,934.0943,0.141997,-326.6538,-326.646149,-326.645205,-326.685659,29.424,-1656.672705702,-1666.9814235541,-1676.464967071,-1543.1701328 +gdb_7762,OC1CC(=O)NC=C1,3.68729,1.75041,1.23138,3.2663,63.94,-0.2254,-0.0154,0.2099,925.3507,0.120291,-399.843469,-399.836284,-399.835339,-399.874936,27.338,-1502.6826246111,-1511.505401151,-1519.802325149,-1401.792982609 +gdb_6453,CC1CC(C)(C1)C=O,4.18499,1.26807,1.16822,2.8647,75.85,-0.2444,-0.0162,0.2282,1115.5915,0.174985,-349.016177,-349.007211,-349.006267,-349.049661,33.052,-1895.6532332621,-1907.8024350111,-1919.064966543,-1763.1660030741 +gdb_53086,CC#CC1=CCCC1C,3.21581,0.9229,0.74252,0.3488,99.32,-0.2114,-0.0057,0.2058,1592.478,0.181883,-349.963044,-349.953075,-349.952131,-350.000125,35.719,-2095.1395993801,-2107.5492173641,-2119.404117392,-1956.0384243321 +gdb_111180,CCN1C2CC1C2C#N,1.96887,1.71001,1.06061,3.3242,81.63,-0.2271,0.0157,0.2428,1177.7474,0.159403,-382.002973,-381.994539,-381.993594,-382.036353,31.998,-1822.987063553,-1834.581547346,-1845.249827855,-1694.3182256301 +gdb_106249,CCC12NC(=O)C1C2O,2.69793,1.28488,1.07667,3.622,73.01,-0.2453,0.0078,0.2531,1184.1224,0.146653,-439.079877,-439.070993,-439.070048,-439.113517,33.221,-1746.8401014211,-1757.263025911,-1767.338310415,-1624.815956299 +gdb_107037,CCC12NC1C(C)C=C2,3.87144,1.09865,0.97854,1.576,87.65,-0.2259,0.0176,0.2435,1323.4473,0.194531,-367.205382,-367.196295,-367.195351,-367.23895,35.187,-2098.262084164,-2112.1130903211,-2124.560986354,-1949.962882194 +gdb_103160,COC1(C)C(C)CC1=O,1.94371,1.55772,1.27643,2.041,79.16,-0.2228,-0.0242,0.1986,1162.0384,0.179161,-424.229853,-424.219616,-424.218672,-424.26482,37.395,-1989.2129426351,-2001.4531331891,-2013.308033217,-1848.2731662171 +gdb_73847,CC1=C(C=CC=CC1)C,2.3166,1.6455,1.05621,0.6146,95.49,-0.2053,-0.0236,0.1817,1199.8643,0.182997,-349.986146,-349.977121,-349.976176,-350.01964,34.567,-2109.6363122981,-2122.6382987781,-2134.492571297,-1968.284262467 +gdb_20949,CCOc1ccn[nH]1,7.28676,1.16316,1.0159,3.3964,67.6,-0.2106,0.0423,0.2529,1135.2702,0.131745,-379.932789,-379.925053,-379.924109,-379.965564,27.721,-1546.4607899961,-1555.826361821,-1564.716909333,-1439.654365633 +gdb_89165,CC12CC(O)C1N2C=O,2.31893,1.49202,1.02077,3.8022,74.47,-0.2445,-0.0043,0.2402,1174.9062,0.146194,-439.062595,-439.053828,-439.052884,-439.096036,32.747,-1735.9954908831,-1746.491833926,-1756.5677459391,-1613.8464714701 +gdb_7083,CN(CC=O)CC=O,6.75948,0.82159,0.78127,0.2814,66.73,-0.2439,-0.0428,0.201,1394.647,0.138091,-400.991697,-400.982372,-400.981428,-401.026811,31.37,-1595.354408749,-1604.611421517,-1614.094965034,-1483.382330298 +gdb_11154,C#CC1=NCC(=O)N1,6.14198,1.38999,1.14146,2.9044,64.87,-0.2539,-0.0523,0.2016,953.9054,0.083899,-377.535723,-377.528858,-377.527914,-377.566843,25.312,-1297.98354123,-1304.341462418,-1310.86002591,-1216.880513016 +gdb_75116,CC1=CCC(=O)COC1,2.85572,1.28052,0.98316,3.1787,78.5,-0.2237,-0.0205,0.2032,1232.0537,0.158867,-423.040496,-423.03172,-423.030776,-423.074377,32.611,-1870.7323408361,-1882.1122165511,-1892.7811245691,-1742.4820514161 +gdb_127346,Cn1cnc(n1)NC=O,5.87072,0.95774,0.82771,5.2104,72.15,-0.2322,-0.0027,0.2295,1325.0075,0.114373,-450.173459,-450.165206,-450.164262,-450.207583,28.531,-1496.42698739,-1504.578956809,-1512.875880807,-1394.094702197 +gdb_51725,N=COC1CCC11CC1,2.92314,1.08503,0.88218,3.1962,83.01,-0.2535,0.027,0.2805,1366.1512,0.170525,-403.120712,-403.111751,-403.110807,-403.155672,33.143,-1908.797664285,-1920.950003579,-1932.211907602,-1774.486892943 +gdb_53271,CC#CC1OC1C#CC,1.84216,1.02889,0.6937,2.4858,87.05,-0.2361,0.0171,0.2532,1641.141,0.131963,-384.617978,-384.607359,-384.606415,-384.658011,34.92,-1742.616965851,-1751.0638645,-1760.546780508,-1631.854097243 +gdb_5637,CCn1ccnc1C,3.16065,1.91649,1.31994,3.8212,73.85,-0.2099,0.0359,0.2458,967.1907,0.154956,-344.035469,-344.027302,-344.026358,-344.068408,29.636,-1747.226646965,-1758.0994954081,-1768.17603493,-1627.408195978 +gdb_4095,C1C(=NO)C(=O)CN1,3.5542,1.86465,1.26704,1.987,62.74,-0.2208,-0.0713,0.1495,901.7129,0.107854,-415.818992,-415.811765,-415.810821,-415.850718,26.516,-1338.718915474,-1346.626156383,-1354.330711885,-1244.36917227 +gdb_25589,c1c(ocn1)COC=O,4.59714,0.90413,0.811,3.429,65.38,-0.2624,-0.0247,0.2377,1336.0236,0.101313,-473.866113,-473.858292,-473.857348,-473.900388,26.708,-1476.7106546101,-1484.245782682,-1491.949710675,-1381.5708775751 +gdb_75253,CC1=CCC23CC(C2)C13,2.9512,1.60693,1.27414,0.2559,89.09,-0.2289,0.0246,0.2535,1076.6286,0.184514,-349.899498,-349.892096,-349.891152,-349.930832,30.997,-2055.263912466,-2069.2843460531,-2081.139246081,-1912.5564431951 +gdb_83148,OC1C2CNC(=O)C12O,2.14867,1.81255,1.45781,2.3226,64.72,-0.2386,0.0199,0.2585,962.0926,0.124763,-475.041055,-475.032917,-475.031972,-475.073394,31.13,-1586.145714174,-1595.259027381,-1604.148319875,-1476.4201179431 +gdb_124130,CC#Cc1cc(no1)O,7.32903,0.73255,0.66877,2.5146,80.42,-0.2364,-0.0354,0.201,1606.977,0.100088,-436.66453,-436.656064,-436.65512,-436.699527,29.69,-1486.8913606261,-1494.0223729021,-1501.7263008951,-1392.4606687611 +gdb_109589,COC1C(C)C(C)C1C,2.44227,1.23638,1.01375,0.9912,88.8,-0.2392,0.0669,0.3061,1349.0609,0.227159,-389.479305,-389.468429,-389.467485,-389.51469,40.257,-2281.7369306381,-2297.1309814261,-2311.357865474,-2114.57355311 +gdb_18124,C1CC2CCOC2C1,3.565,2.02625,1.54514,1.4946,73.14,-0.2399,0.0779,0.3179,886.4057,0.181097,-349.031993,-349.025215,-349.024271,-349.063055,27.175,-1905.5779156061,-1919.1001070471,-1930.362638579,-1771.5708586201 +gdb_129008,c1ccc2c(c1)[nH]nn2,4.02562,1.6784,1.18454,3.898,76.82,-0.2419,-0.0432,0.1986,950.6081,0.105892,-395.786807,-395.780897,-395.779953,-395.816904,24.101,-1539.422021543,-1548.156946823,-1555.860874816,-1441.812369084 +gdb_111477,COC1C2CC2OC1=O,2.70795,1.61021,1.13267,3.4036,68.22,-0.2469,-0.0028,0.2441,1074.9928,0.135868,-458.972419,-458.964392,-458.963448,-459.005363,29.828,-1691.6801777941,-1701.7523247531,-1711.235240761,-1575.9568505411 +gdb_73612,OC12COCC1C2C#N,2.3428,1.6596,1.32264,4.1795,69.13,-0.2673,0.0261,0.2934,999.8041,0.124848,-437.881358,-437.873486,-437.872542,-437.91364,29.804,-1622.6102621641,-1631.8911202741,-1640.781040277,-1513.104921592 +gdb_25201,N=C1NC=NC=NC1=O,2.67503,1.84068,1.18525,3.9465,69.95,-0.2616,-0.0823,0.1793,965.1796,0.092067,-448.961913,-448.954787,-448.953843,-448.994039,25.992,-1364.02258839,-1371.104654964,-1378.215586952,-1273.807501987 +gdb_80116,OC1C2N=CNC12C#C,2.84549,1.51939,1.28739,3.3306,73.21,-0.2317,0.0006,0.2324,997.9898,0.112348,-416.754992,-416.747133,-416.746189,-416.786993,30.554,-1531.386141289,-1539.7866042721,-1548.08352827,-1428.337868327 +gdb_85437,CC1CC(=O)CC11CO1,2.50549,1.43849,1.12059,3.0533,74.73,-0.2416,-0.0203,0.2213,1138.8617,0.158026,-423.043401,-423.034868,-423.033924,-423.076783,32.571,-1872.5552544811,-1884.0876148831,-1894.7565229011,-1743.99183807 +gdb_98839,CCC(=O)C1OCC1O,2.85697,1.16374,0.95061,1.3796,71.63,-0.2438,-0.0266,0.2173,1293.9677,0.156859,-460.15966,-460.150054,-460.14911,-460.195226,34.131,-1808.8329705491,-1819.691386285,-1830.360294303,-1681.384010122 +gdb_57889,CN(C)C(=O)C1(CC1)O,2.72466,1.29746,1.01306,2.3536,77.68,-0.2319,0.0216,0.2534,1243.0816,0.168815,-440.291982,-440.281768,-440.280824,-440.327689,36.829,-1879.5952779521,-1890.96072096,-1902.222624983,-1745.497232161 +gdb_39782,C1OC11C2NC1C1NC21,3.04558,1.88254,1.52544,2.8159,71.35,-0.2348,0.0719,0.3067,896.0688,0.13841,-417.896166,-417.889752,-417.888808,-417.926608,27.034,-1619.631476941,-1630.715795917,-1640.198711925,-1502.233955676 +gdb_78739,OC1C2C3C1CC23C=O,4.62958,1.11362,1.02564,2.6884,74.01,-0.2486,-0.0236,0.225,1151.7795,0.13569,-421.7802,-421.772559,-421.771615,-421.812293,29.683,-1707.7368780861,-1718.051871028,-1727.534787036,-1591.735564346 +gdb_62355,OC1(C#C)C2OC(=N)C12,4.21547,1.14773,1.1093,2.4207,71.75,-0.2502,-0.0116,0.2387,1093.6884,0.098481,-436.604309,-436.596387,-436.595442,-436.636556,30.49,-1449.1021411371,-1456.5745183091,-1464.277818793,-1352.945799522 +gdb_133836,CC12C3C1C1=CC3C2=C1,3.94557,1.83165,1.72017,0.9626,81.91,-0.1958,-0.0449,0.1509,852.4265,0.136049,-347.361488,-347.355067,-347.354123,-347.391701,27.194,-1718.3430352041,-1729.4248441441,-1738.907760152,-1601.6740518881 +gdb_127400,CN1CCc2c1cn[nH]2,3.05726,1.62626,1.09819,2.8028,78.99,-0.1803,0.0265,0.2068,1084.145,0.151471,-398.133601,-398.126039,-398.125095,-398.165471,29.246,-1756.353137861,-1767.6056292491,-1777.681541262,-1633.1141353151 +gdb_120978,CCCC1CC2COC12,3.66904,0.87665,0.8182,1.6647,85.61,-0.2387,0.0745,0.3132,1540.1135,0.206087,-388.262537,-388.253344,-388.2524,-388.297218,34.501,-2146.0556796401,-2160.7287225871,-2173.769614625,-1991.8214975481 +gdb_95358,CC1COC2CCC=C12,2.7135,1.5539,1.07898,1.5553,84.33,-0.2351,0.0174,0.2525,1168.7934,0.184536,-387.109226,-387.10104,-387.100096,-387.14199,31.817,-2050.194267255,-2063.722106277,-2075.577006305,-1908.128112182 +gdb_91047,CC1OC2C3OC3C12C,2.13653,1.93814,1.5631,2.8196,74.11,-0.2441,0.0557,0.2999,982.2478,0.157752,-422.958931,-422.9508,-422.949856,-422.991025,31.934,-1819.5495692511,-1831.3341882711,-1842.003096289,-1690.177921248 +gdb_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_70384,CC12CC1OC2(C)C#C,2.39125,1.56504,1.32817,1.7736,81.12,-0.2359,0.0287,0.2646,1075.2781,0.155935,-385.819037,-385.809834,-385.80889,-385.852189,35.539,-1868.440677968,-1879.5532348491,-1890.222142867,-1739.9889581591 +gdb_60979,CC1(C)NC1C(O)C=O,3.29789,0.91682,0.85798,2.4948,77.34,-0.2486,-0.0345,0.2141,1432.7818,0.168011,-440.273952,-440.26389,-440.262946,-440.309271,36.679,-1868.2812906821,-1879.7421150581,-1891.004019081,-1733.9397713991 +gdb_81621,CC1C2OC1C2CC=O,3.64709,0.90969,0.84033,1.9154,77.06,-0.2447,-0.027,0.2176,1416.9588,0.157234,-422.96174,-422.953009,-422.952064,-422.996224,32.234,-1821.3122420321,-1832.720355652,-1843.388636161,-1693.440340539 +gdb_48144,C#CC(=N)NC(=N)C=O,4.14513,0.92433,0.77421,4.624,76.61,-0.2571,-0.073,0.1841,1374.4361,0.099511,-432.842711,-432.833755,-432.832811,-432.877369,31.613,-1437.826431916,-1444.649337273,-1452.353265266,-1342.822824334 +gdb_1694,CCC(O)C(C)O,4.59414,1.55391,1.46149,2.3042,63.83,-0.2568,0.0624,0.3192,943.7099,0.169663,-348.062001,-348.053042,-348.052098,-348.094808,32.662,-1691.5804038631,-1702.844190413,-1713.514353449,-1567.539444815 +gdb_12080,OCC1(O)CC2CC12,3.81598,1.6042,1.48094,2.0738,67.28,-0.2389,0.0616,0.3004,921.1594,0.153504,-384.901002,-384.893188,-384.892244,-384.932712,30.542,-1687.046651338,-1698.141010458,-1708.21754998,-1566.561158284 +gdb_37112,C1C2N1C13CC21C=CC3,3.65387,1.67217,1.58871,1.2027,79.05,-0.2008,0.0121,0.2129,911.3839,0.149634,-364.717464,-364.710942,-364.709998,-364.747767,28.094,-1792.77438773,-1804.680743496,-1814.756655509,-1669.168292419 +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_52134,C1C=C(CO1)CNC=O,4.43574,0.81408,0.744,3.7764,76.95,-0.2356,0.0042,0.2398,1508.4516,0.147968,-439.109118,-439.100159,-439.099215,-439.144786,31.185,-1765.1890920901,-1775.5649534051,-1785.640865418,-1644.43753522 +gdb_123727,c1cnoc1C2CCC2,4.83867,1.00951,0.96232,2.9875,79.28,-0.2478,-0.0095,0.2384,1268.1717,0.149652,-401.938693,-401.931116,-401.930172,-401.971721,28.553,-1794.9217235281,-1806.1654297901,-1816.241341803,-1672.7695665701 +gdb_71211,CC12OC3C(CC13)C2=O,2.39856,2.09147,1.61796,3.1961,71.07,-0.2259,-0.016,0.2099,901.7721,0.13633,-421.801586,-421.794418,-421.793474,-421.832924,28.557,-1721.1567855601,-1731.7685902591,-1741.251506267,-1604.681702525 +gdb_50928,O=COC(C#N)C1CC1,2.0527,1.21393,0.8069,4.7115,71.53,-0.2974,-0.0174,0.28,1367.7816,0.122482,-437.895744,-437.88665,-437.885706,-437.931614,31.283,-1631.637606638,-1640.15164875,-1649.041568753,-1524.383768358 +gdb_5013,OC1=CN=CNC1=N,3.39268,2.36669,1.39415,2.2132,65.76,-0.2044,-0.026,0.1784,811.8209,0.098446,-394.813407,-394.807003,-394.806059,-394.843793,24.826,-1323.285959128,-1330.8210872,-1337.932646697,-1234.728751503 +gdb_91515,CC1CC2OC12C(C)=O,2.61399,1.39161,1.12711,2.0796,76.62,-0.2487,-0.0273,0.2215,1165.4782,0.156588,-423.017782,-423.008527,-423.007583,-423.052093,33.862,-1856.4791014101,-1867.5584003141,-1878.2273083321,-1728.49864086 +gdb_55458,CC(=O)C1COCCO1,3.23255,1.18715,0.92595,2.829,72.35,-0.2413,-0.0184,0.223,1262.53,0.158542,-460.176717,-460.167898,-460.166954,-460.211287,32.37,-1819.5363915621,-1830.8886568811,-1841.557564899,-1691.462432171 +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_98621,CNC(=O)C1C2CCC12,4.05981,1.02779,0.9442,3.2349,81.75,-0.2332,0.0327,0.2659,1328.2318,0.171674,-403.150884,-403.141832,-403.140888,-403.18567,33.272,-1927.730865833,-1939.826101808,-1951.088005831,-1793.310907925 +gdb_16244,CC1COCC11CN1,3.00729,2.02147,1.553,2.2728,70.42,-0.2443,0.0714,0.3158,897.0939,0.166721,-365.039049,-365.031308,-365.030364,-365.071339,29.359,-1761.401447766,-1773.430167787,-1784.099703314,-1634.542345799 +gdb_90024,CC1CC2(C1)OCC2C,2.66506,1.30344,1.06153,1.5889,85.25,-0.2349,0.0716,0.3065,1259.713,0.204968,-388.274379,-388.264961,-388.264017,-388.30892,35.938,-2153.4866412181,-2168.0184946401,-2181.059386678,-1999.1646078661 +gdb_114538,COC1CN2CC(C2)O1,3.4547,1.35365,1.24127,0.9961,74.87,-0.2125,0.0888,0.3013,1093.1954,0.172704,-440.2383,-440.230431,-440.229487,-440.270659,30.792,-1845.909339814,-1858.746291427,-1870.00819545,-1709.7103938911 +gdb_88322,CC1CN1C(=O)OC=N,3.77367,0.95678,0.8515,2.2997,73.75,-0.2664,-0.0067,0.2596,1377.6508,0.134689,-455.1572,-455.148019,-455.147075,-455.191953,32.136,-1646.756808484,-1656.104182548,-1665.587098556,-1531.808454846 +gdb_26366,CC(C)n1cc(nc1)O,4.05201,0.98713,0.88662,3.3705,77.8,-0.1942,0.0338,0.228,1355.9876,0.159786,-419.253283,-419.244249,-419.243304,-419.287799,33.817,-1843.38298858,-1854.6003394641,-1865.268619973,-1715.170977209 +gdb_84224,CC1N=C2OC3(C)C1C23,3.17834,1.51448,1.32975,3.7629,77.89,-0.2124,-0.0491,0.1633,1032.9793,0.145175,-401.823919,-401.815862,-401.814918,-401.856003,31.752,-1722.900005562,-1733.842507504,-1743.918419517,-1600.155480108 +gdb_95250,OC1CCC2CC2OC1,2.6121,1.52035,1.21149,2.1136,77.75,-0.2453,0.0758,0.3211,1105.3692,0.184791,-424.215327,-424.207329,-424.206385,-424.247457,32.586,-1980.0977469011,-1993.7429301061,-2005.597830134,-1837.37772745 +gdb_55401,CC(=N)N1CCCC1=O,2.63264,1.49932,0.99053,3.9914,78.59,-0.2497,-0.0113,0.2385,1193.9516,0.160964,-419.269225,-419.260631,-419.259687,-419.302818,32.088,-1853.386737058,-1864.880191902,-1875.54909992,-1724.59553488 +gdb_2147,CC1C=CCC1O,3.69315,2.83267,1.9254,1.4225,64.97,-0.245,0.0188,0.2638,717.8522,0.149007,-309.730966,-309.723982,-309.723037,-309.761531,26.867,-1620.8714347251,-1631.598073571,-1641.081617088,-1509.050585943 +gdb_48943,O=CC12CC3CN(C1)C23,3.75611,1.42616,1.22791,3.357,76.09,-0.2159,-0.0328,0.1831,1028.6108,0.148749,-401.892005,-401.884816,-401.883872,-401.923774,28.314,-1765.6245833361,-1777.11176309,-1787.187675103,-1642.6823925471 +gdb_128475,COC(C)C1=NON=C1,3.78535,1.05947,0.86116,4.2313,70.24,-0.2738,-0.0422,0.2317,1314.8466,0.13451,-455.094961,-455.086093,-455.085149,-455.129953,31.055,-1607.7012758331,-1617.2450602141,-1626.7279762221,-1492.9028968461 +gdb_66813,OC12C3C4C5C(C13)C2N45,3.69578,1.81543,1.80698,1.1534,68.6,-0.2197,0.0677,0.2874,814.5115,0.126509,-400.66591,-400.66005,-400.659106,-400.695696,25.535,-1624.0905558951,-1634.6345896221,-1643.524509625,-1513.2749765311 +gdb_68850,CC12CC1(O)C1NC1C2,2.39993,1.80393,1.40615,1.8474,77.87,-0.2299,0.079,0.3088,1014.4988,0.171969,-403.124959,-403.116855,-403.115911,-403.156921,32.959,-1911.4626950081,-1924.152809515,-1935.414713538,-1775.270651684 +gdb_28822,Cc1cnc(=O)ccn1,3.10929,1.43379,1.11038,3.8568,78.2,-0.2507,-0.0865,0.1642,1082.5131,0.112721,-416.838684,-416.830928,-416.829984,-416.871112,28.709,-1583.903624517,-1592.368720927,-1600.665644925,-1481.123297898 +gdb_74161,CC1=CC(=N)OC1C#C,2.55661,1.43051,0.99904,3.6446,80.97,-0.2484,-0.0297,0.2187,1174.7187,0.123165,-400.741815,-400.733311,-400.732366,-400.775033,31.629,-1671.72162654,-1680.6065264711,-1689.495818965,-1563.0596580641 +gdb_41531,C1CC2=CCOCOC12,3.00214,1.58847,1.13562,0.8243,78.68,-0.2357,0.0146,0.2504,1087.3354,0.161004,-423.008054,-423.00054,-422.999595,-423.039864,29.749,-1850.3746938581,-1862.5464859311,-1873.21476644,-1720.8248332991 +gdb_25905,c1c(c(c[nH]1)O)C(=O)N,2.81323,1.54019,0.9961,5.5558,70.56,-0.1952,-0.01,0.1851,1103.7382,0.11457,-454.022035,-454.014108,-454.013164,-454.054419,30.591,-1562.282174413,-1570.639339275,-1578.936263273,-1459.218213726 +gdb_94244,OC1CCC1(O)CC=O,3.14198,1.00197,0.91914,2.5498,72.1,-0.2403,-0.022,0.2184,1318.8309,0.156396,-460.157212,-460.14745,-460.146506,-460.192767,35.173,-1807.2968285171,-1818.0573528491,-1828.726260867,-1679.8409654911 +gdb_50306,N=CN1CC2OC2C1=O,3.29143,1.46269,1.1079,5.3929,68.36,-0.2435,-0.0279,0.2156,1051.0262,0.11355,-453.950702,-453.943136,-453.942191,-453.983265,27.648,-1517.520074916,-1526.103770527,-1534.400067016,-1414.56843834 +gdb_76386,CC1C(O)C1(O)C(C)=O,2.52473,1.1922,1.13624,2.723,73.39,-0.2356,-0.0104,0.2252,1214.4597,0.155284,-460.168958,-460.158671,-460.157727,-460.204034,37.3,-1814.6675492311,-1825.0986313381,-1835.7675393561,-1686.9111093941 +gdb_32080,Cc1ncnc(n1)CO,3.94549,1.15429,0.90297,2.1705,73.2,-0.2657,-0.0534,0.2123,1245.7645,0.124824,-434.126277,-434.117791,-434.116847,-434.160666,29.736,-1615.4240290961,-1624.318969171,-1633.208889174,-1506.880659821 +gdb_78520,CN1C2C3(C)CC2(O)C13,2.43297,1.80494,1.20171,1.8024,80.45,-0.2027,0.0758,0.2785,1086.2735,0.169237,-403.055118,-403.046451,-403.045507,-403.087549,34.25,-1867.636838939,-1879.9736658791,-1891.235569902,-1731.7390973361 +gdb_4502,Cc1c(nc(o1)C)N,3.47361,1.82728,1.21756,1.4447,69.26,-0.1888,0.0189,0.2077,985.392,0.130256,-379.972291,-379.963749,-379.962805,-380.005471,30.018,-1571.248650514,-1580.108450085,-1588.998997597,-1464.696367296 +gdb_5642,CCN1C=COC1=N,3.50457,1.90005,1.35708,3.0509,67.36,-0.1882,0.0309,0.2191,914.2726,0.131212,-379.946247,-379.938572,-379.937628,-379.978956,28.13,-1554.9058061181,-1564.3096559921,-1573.200203504,-1448.057966161 +gdb_25893,NC1=[NH+]C(=CN1)C([O-])=O,4.1403,1.1222,0.88366,13.5434,66.88,-0.19,-0.0151,0.1749,1209.3316,0.101767,-470.04628,-470.038209,-470.037264,-470.07917,29.606,-1428.891958774,-1436.269582087,-1443.972882571,-1332.522891608 +gdb_72721,CC12COC11CC2CC1,2.56581,1.94698,1.53804,1.8966,81.92,-0.2303,0.0627,0.293,968.9166,0.183957,-386.977538,-386.970213,-386.969269,-387.0085,31.585,-1967.558862063,-1981.626986334,-1993.481886362,-1824.361935772 +gdb_126724,CCn1cc(nn1)C#N,5.22554,0.90928,0.8285,7.1809,75.72,-0.275,-0.0322,0.2429,1359.0695,0.113878,-413.007318,-412.999199,-412.998255,-413.04107,28.658,-1528.847867384,-1537.084550518,-1545.381474516,-1426.538172515 +gdb_2998,CNC(=O)C1CN1,7.32948,1.59305,1.4548,3.5551,59.57,-0.2504,0.0203,0.2706,855.4898,0.126015,-341.84212,-341.834558,-341.833614,-341.874262,26.044,-1393.413227423,-1401.998805561,-1410.296984577,-1295.336708268 +gdb_72023,CC12OC3CC1C1C3C21,2.79732,2.08933,1.85127,1.384,76.42,-0.2445,0.0987,0.3432,863.5709,0.161967,-385.876845,-385.870464,-385.86952,-385.907069,27.869,-1904.7157182401,-1917.5991055191,-1928.268013537,-1774.426652079 +gdb_46627,C1CN2C(=O)CNC2=N1,3.07737,1.69227,1.11684,1.3918,72.44,-0.2266,0.005,0.2315,1031.9622,0.128122,-434.127682,-434.120334,-434.119389,-434.159841,27.328,-1616.305679241,-1625.9147245581,-1634.804017052,-1506.362964896 +gdb_124645,CC(C)Oc1cnno1,4.4149,0.97691,0.88215,4.2534,72.93,-0.2403,-0.0215,0.2187,1330.2389,0.133484,-455.127644,-455.118638,-455.117694,-455.161946,32.284,-1628.21015248,-1637.667340619,-1647.150256627,-1512.978792283 +gdb_120148,COCC1C2C(O)CN12,2.93283,1.06075,0.94213,2.757,75.9,-0.2356,0.0556,0.2912,1337.9319,0.170061,-440.210903,-440.201596,-440.200651,-440.245743,33.893,-1828.717475741,-1840.6520694121,-1851.913345926,-1694.075379647 +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_119666,COCC12NC3C1OC23,3.89954,1.08704,0.98339,1.3028,72.64,-0.2357,0.0592,0.2949,1248.1338,0.146483,-438.948462,-438.94031,-438.939366,-438.981936,30.221,-1664.3760061861,-1675.258267264,-1685.334179277,-1542.2476945701 +gdb_121160,COCC1COC11CC1,3.38708,0.92839,0.808,1.944,79.86,-0.2254,0.0786,0.304,1491.5716,0.180791,-424.175761,-424.166177,-424.165232,-424.211215,34.556,-1955.2697258071,-1967.919679738,-1979.773952257,-1814.635546272 +gdb_5024,Cc1cocnc1=O,3.3985,2.33434,1.39565,4.5175,61.61,-0.253,-0.044,0.2089,822.5041,0.096539,-398.652087,-398.645376,-398.644432,-398.68313,24.438,-1382.9313170871,-1390.274427405,-1397.385986902,-1295.146573041 +gdb_76322,CC1C(C)C(C)(O)C1=O,2.12713,1.46406,1.25029,2.2599,78.56,-0.2428,-0.0234,0.2194,1165.7858,0.179087,-424.245292,-424.23483,-424.233886,-424.280127,38.409,-1998.9010540861,-2011.0000551151,-2022.854955143,-1857.8784464801 +gdb_17754,CC12C3C4C(N14)C23O,2.96801,2.78709,1.89638,2.4806,64.02,-0.2051,0.062,0.2671,741.0112,0.117655,-362.535612,-362.528842,-362.527898,-362.56607,26.641,-1446.1754391611,-1455.2592594451,-1463.556810952,-1344.9086642501 +gdb_97386,CN=COC1(CC1)C#N,2.86576,0.97472,0.80822,3.5328,78.28,-0.2667,0.0014,0.2681,1449.0344,0.13353,-417.993781,-417.984341,-417.983397,-418.028995,33.187,-1680.8857679761,-1690.071244718,-1699.554160726,-1566.482719659 +gdb_84267,OC1C=C2CCC2C1=O,3.17832,1.45927,1.10153,2.9004,75.31,-0.249,-0.0253,0.2237,1086.3704,0.136156,-421.819447,-421.811724,-421.81078,-421.851723,29.869,-1732.3647238091,-1742.6282610131,-1752.111177021,-1616.4782442161 +gdb_57452,CC(C)(C)C1CC2OC12,2.80686,1.2521,1.15851,1.7442,84.44,-0.2476,0.071,0.3186,1216.6334,0.203891,-388.258655,-388.249136,-388.248192,-388.29248,37.269,-2143.619689702,-2158.0881647151,-2171.129056753,-1988.8483599061 +gdb_20913,CCn1c(ncn1)O,3.3757,1.96584,1.35135,2.3155,62.26,-0.2373,0.0279,0.2652,899.4118,0.120823,-396.015805,-396.008369,-396.007424,-396.048213,26.686,-1449.949905796,-1458.614550068,-1466.911474066,-1349.290559597 +gdb_106961,CC1(O)CC2(CO)CC12,3.35904,1.03472,0.96295,2.2549,78.96,-0.2434,0.069,0.3124,1320.1203,0.180545,-424.193266,-424.183643,-424.182699,-424.227374,36.954,-1966.2542708521,-1978.8797519321,-1990.73465196,-1824.775464203 +gdb_111741,COC1C2OCC12C=O,2.34118,1.39708,1.07646,2.6246,71.28,-0.2478,-0.0307,0.2171,1155.6125,0.133637,-458.907338,-458.898578,-458.897634,-458.941283,31.104,-1650.8412645651,-1660.453447427,-1669.936363435,-1535.746073821 +gdb_49875,N=C1NC(=O)CN1C=O,3.62788,1.24664,0.93327,2.5097,66.92,-0.2594,-0.0252,0.2342,1146.8952,0.101975,-470.07599,-470.068165,-470.067221,-470.108957,28.151,-1447.535251164,-1455.067241691,-1462.771169684,-1351.214502191 +gdb_5044,N=C1C=CN=CN=C1,3.82649,2.17767,1.47541,1.1613,72.18,-0.2471,-0.0838,0.1632,799.7733,0.097886,-357.645307,-357.639034,-357.63809,-357.675802,23.489,-1354.477548991,-1362.095508251,-1369.207067748,-1266.244763519 +gdb_9026,NC(C#N)C#CC#N,4.80578,0.92498,0.80003,3.9041,69.42,-0.2948,-0.07,0.2248,1293.4249,0.072245,-356.420061,-356.412079,-356.411134,-356.453094,27.063,-1213.476276691,-1218.244717582,-1224.16965756,-1140.207070833 +gdb_7978,CC1OC(N)=NC1C,3.30224,1.8292,1.3303,1.5771,68.94,-0.2189,0.059,0.2779,963.2006,0.154768,-381.158262,-381.150079,-381.149135,-381.190627,31.002,-1687.604506839,-1698.466687629,-1708.543227151,-1567.169842014 +gdb_35752,C#CC1CCC2CC1O2,3.02575,1.44894,1.2954,2.089,79.72,-0.2376,0.0537,0.2913,1054.1352,0.16086,-385.847662,-385.840017,-385.839073,-385.879612,30.804,-1886.4031230931,-1898.4933389961,-1909.162247014,-1757.1971374661 +gdb_66431,OC12C3C1C1(O)C2C31O,2.84083,1.58126,1.28007,1.9395,65.08,-0.2126,0.0636,0.2763,980.8958,0.108759,-457.625041,-457.616748,-457.615804,-457.657811,31.905,-1474.0399763061,-1482.168100383,-1490.465024381,-1371.578424259 +gdb_114720,COC1CC2NC2C1=O,2.60332,1.51605,1.20213,2.7485,72.51,-0.222,-0.0297,0.1923,1087.8234,0.147782,-439.06706,-439.058673,-439.057729,-439.100462,31.03,-1738.7973185681,-1749.5321150311,-1759.608027044,-1616.6238263041 +gdb_116923,COCC#CC1CC1C,4.09873,0.60615,0.55555,0.811,91.86,-0.2362,0.0369,0.2731,2062.5009,0.180131,-387.039011,-387.028393,-387.027449,-387.076528,37.023,-2006.1337228201,-2018.135459954,-2029.990359982,-1867.050118024 +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_80923,CC1C2CC1(C)C21CO1,2.69589,1.41985,1.25288,1.8744,83.33,-0.2493,0.0903,0.3396,1132.6501,0.181525,-387.02305,-387.014313,-387.013369,-387.055794,34.287,-1996.1180516711,-2009.3001332341,-2021.155033262,-1854.0393464181 +gdb_107675,OCC12CC1CCCC2,2.93487,1.21423,1.0186,1.3203,85.13,-0.2567,0.0749,0.3316,1273.4349,0.207953,-388.293553,-388.284707,-388.283763,-388.326813,34.942,-2165.518498784,-2180.4092873541,-2193.450179392,-2010.3926264031 +gdb_105515,CCC1(CCC1)C(C)C,1.71174,1.57331,1.08205,0.1196,94.72,-0.2732,0.076,0.3492,1340.9691,0.251572,-353.556576,-353.545948,-353.545004,-353.591451,41.293,-2466.5584114261,-2483.8858174431,-2499.298693501,-2285.9600662081 +gdb_125115,Cc1c(cnnc1O)O,2.35348,1.86135,1.04616,4.1237,70.92,-0.2339,-0.0345,0.1994,1065.4658,0.112966,-453.983283,-453.975222,-453.974278,-454.016497,29.933,-1537.964945645,-1546.238024301,-1554.5349482991,-1435.421817428 +gdb_106145,CCC12C3CN1CC23C,2.44514,1.52856,1.21776,1.6999,86.24,-0.2162,0.0884,0.3045,1163.8321,0.194359,-367.15147,-367.142577,-367.141633,-367.184876,34.346,-2064.4318189561,-2078.4045618591,-2090.852457892,-1916.030960528 +gdb_82423,NC1C2NC2COC1=O,2.4331,1.85836,1.22407,4.744,67.89,-0.2456,0.016,0.2616,1010.8019,0.138588,-455.148381,-455.140608,-455.139664,-455.180788,29.687,-1641.222806613,-1651.453713349,-1660.936629357,-1524.802316861 +gdb_36221,C#CCC1=CCC2NC12,3.55894,1.076,0.95699,1.1368,83.26,-0.2317,0.0131,0.2449,1269.6817,0.147959,-364.760057,-364.751906,-364.750962,-364.793162,31.532,-1819.5018785671,-1830.3860221721,-1840.461934185,-1697.6540634741 +gdb_73753,CC1=C(C#C)C2NC2C1,2.49041,1.5478,1.03196,1.6393,88.5,-0.2157,-0.0162,0.1995,1166.5327,0.147294,-364.775566,-364.76715,-364.766206,-364.808302,32.582,-1829.2339156481,-1839.9517693681,-1850.027681381,-1707.1545497341 +gdb_90762,CC1CC2C1CCC2C,3.13951,1.17033,0.96648,0.076,92.31,-0.2715,0.0824,0.3539,1358.1628,0.230851,-352.370928,-352.361862,-352.360918,-352.404623,36.116,-2350.405240508,-2366.9357100951,-2381.162594143,-2182.4373964421 +gdb_74093,CC1=CC(=O)C2CC12O,2.60038,1.56166,1.13069,4.6777,75.82,-0.2347,-0.0481,0.1866,1087.188,0.134989,-421.847088,-421.838782,-421.837837,-421.879595,31.908,-1749.7097000781,-1759.607399535,-1769.089688034,-1633.968175064 +gdb_42498,C#CCOCC(=O)C#N,6.40468,0.63109,0.57863,3.9024,71.29,-0.2789,-0.0911,0.1877,1764.5469,0.096536,-436.641236,-436.63159,-436.630646,-436.677277,32.139,-1472.2741659801,-1478.6647176361,-1486.368645629,-1378.498593511 +gdb_130102,c1([nH]c2nnnn2n1)N,5.70774,1.37939,1.11298,8.4964,62.08,-0.2548,-0.0106,0.2442,975.0992,0.080957,-461.129737,-461.123236,-461.122292,-461.160462,24.778,-1159.854377623,-1166.43882956,-1172.956765543,-1074.777334912 +gdb_78805,CC1C2C3C(O)C1(C)N23,1.85739,1.82644,1.75148,1.4934,78.11,-0.2452,0.0616,0.3068,1007.6453,0.170348,-403.098656,-403.089908,-403.088964,-403.13135,33.842,-1894.9573257811,-1907.243324492,-1918.505228515,-1759.2246190451 +gdb_18197,C#CC1OCC2NC12,4.36705,1.76013,1.4441,3.1157,66.89,-0.2441,0.0389,0.283,863.6329,0.119336,-362.592978,-362.586089,-362.585144,-362.624055,26.392,-1482.1731204551,-1491.182267168,-1499.479191166,-1381.294773615 +gdb_14523,CC1(CC1)C1CCO1,3.6163,1.66717,1.3868,1.6301,74.47,-0.2438,0.0863,0.3302,980.5545,0.177001,-348.977646,-348.969451,-348.968507,-349.010297,30.916,-1871.474683983,-1884.1076951711,-1895.370226703,-1738.464738798 +gdb_46017,C1C(=O)CN=C(N1)C#N,4.90869,1.03531,0.87355,3.1958,70.19,-0.2564,-0.0528,0.2036,1220.6689,0.101627,-432.898369,-432.890332,-432.889388,-432.932068,28.509,-1472.752327838,-1480.151913966,-1487.855841959,-1377.146939125 +gdb_112568,CC1(O)CC(CO)C=C1,3.66796,0.91889,0.88443,1.755,80.83,-0.2423,0.0172,0.2595,1414.0714,0.18102,-424.233848,-424.224047,-424.223103,-424.268541,36.917,-1991.7198410901,-2004.2336255681,-2016.088525596,-1850.6081272061 +gdb_78261,CC1C2C1C1(C)C(C)C21,2.41929,1.38858,1.10604,0.1757,90.27,-0.1977,0.0815,0.2792,1256.4799,0.204479,-351.087471,-351.077974,-351.07703,-351.121037,37.041,-2172.876041809,-2187.3589495291,-2200.399841567,-2018.1982108541 +gdb_78509,CN1C2C3(O)CC1C23O,2.55827,1.59467,1.31836,1.918,71.93,-0.1981,0.0698,0.2679,1034.7812,0.146348,-438.993368,-438.985039,-438.984095,-439.025569,32.872,-1692.55492534,-1703.326117325,-1713.402029338,-1569.627794767 +gdb_20823,CCc1c[nH]nc1O,3.36339,1.81402,1.2773,1.8825,66.61,-0.2146,0.031,0.2456,951.5959,0.13194,-379.951401,-379.943568,-379.942624,-379.983821,28.859,-1558.139987504,-1567.4446909561,-1576.335238468,-1451.110797446 +gdb_34853,C#CC1C2CC1OCC2,3.72083,1.24905,1.15274,1.5077,81.32,-0.2346,0.05,0.2846,1121.5405,0.160832,-385.842177,-385.834531,-385.833587,-385.873987,30.931,-1882.9612362281,-1895.0508246221,-1905.71973264,-1753.6673993411 +gdb_74741,CC1=CC2CC1C(=O)O2,2.50798,1.80757,1.38644,4.3215,72.42,-0.2422,-0.0162,0.226,980.0718,0.137777,-421.872227,-421.86508,-421.864135,-421.903718,28.347,-1765.4846488291,-1776.1096312171,-1785.591919716,-1649.1055746711 +gdb_97242,CN=C1OCCOC1=N,2.53661,1.55644,1.02826,4.7914,74.88,-0.2503,-0.0325,0.2178,1152.6845,0.136098,-455.149046,-455.140426,-455.139482,-455.183371,30.696,-1641.640100098,-1651.339506711,-1660.822422719,-1526.423172608 +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_43874,O=C1CC2(CC3CC23)C1,4.34376,1.08054,1.0263,3.0017,79.46,-0.2382,-0.0182,0.22,1205.3093,0.158605,-385.867747,-385.85991,-385.858966,-385.900712,31.02,-1899.0066413581,-1910.976375533,-1921.645283551,-1770.4375773661 +gdb_132244,C#Cc1cccc(c1)F,3.39397,1.18373,0.87763,1.1105,82.19,-0.2382,-0.0375,0.2007,1209.72,0.100969,-407.553657,-407.546393,-407.545448,-407.585399,28.347,-1606.037749474,-1613.9242825861,-1621.62758307,-1510.215870156 +gdb_27227,Cc1ccn2c1CC=C2,3.16923,1.63138,1.0915,1.3033,86.74,-0.1946,0.0024,0.1969,1095.0124,0.149527,-364.863499,-364.855766,-364.854822,-364.896136,29.861,-1884.4126645451,-1895.5591069121,-1905.635018925,-1762.2711752401 +gdb_19900,O=CC1C2C3OC3C12,4.1204,2.0293,1.74513,4.3634,60.92,-0.2324,-0.0038,0.2286,756.0478,0.106108,-382.45698,-382.450627,-382.449683,-382.487619,24.421,-1409.104089968,-1417.5610287611,-1425.265584263,-1314.6884583191 +gdb_1397,CC(CC#N)C#N,6.67352,1.45114,1.24798,0.6891,58.34,-0.3343,0.0003,0.3346,888.8668,0.101478,-303.533559,-303.526088,-303.525144,-303.565337,25.55,-1336.8068955511,-1343.6730990291,-1350.785286035,-1252.128948564 +gdb_116149,CC1CCOC(CO)C1,3.15904,1.00989,0.80901,2.6199,82.34,-0.2546,0.0829,0.3375,1471.4712,0.206922,-425.444115,-425.434829,-425.433885,-425.477889,35.965,-2123.3216560791,-2137.93571318,-2150.976605218,-1968.262299652 +gdb_15008,COC1COCOC1,4.39988,1.41794,1.15056,1.4809,64.13,-0.2456,0.0793,0.3249,1045.0296,0.154648,-422.060225,-422.052364,-422.05142,-422.09284,28.571,-1650.2846640821,-1661.3489027701,-1671.425442292,-1530.1110430011 +gdb_82675,CC1C2CN3C2C13C#N,2.73625,1.63059,1.23926,5.2844,77.26,-0.2638,0.012,0.2758,1029.1446,0.136931,-380.81837,-380.810805,-380.809861,-380.850312,29.303,-1707.48963954,-1717.8523231661,-1727.335239174,-1591.289405447 +gdb_24275,C1C2CC3=NC=CN3C12,3.90334,1.64639,1.27861,3.7813,77.26,-0.2112,0.0346,0.2459,969.7047,0.140427,-380.903121,-380.896755,-380.89581,-380.93375,26.191,-1760.671654799,-1771.786721716,-1781.269010215,-1643.647501389 +gdb_108207,COC12COC(CO1)C2,3.18478,1.47745,1.35289,0.1947,70.33,-0.2432,0.0848,0.328,1025.6188,0.16027,-460.153004,-460.145211,-460.144266,-460.185229,30.386,-1804.6562706451,-1816.6523601981,-1827.3206407071,-1675.110802649 +gdb_2194,CC1OC(=O)C1O,4.0572,2.63134,1.84225,2.9275,49.93,-0.2659,-0.003,0.2629,681.6803,0.100613,-381.612946,-381.605844,-381.6049,-381.6442,24.633,-1274.1463568471,-1281.243483637,-1288.355670643,-1188.987737966 +gdb_17982,C#CC1OC2CCC12,3.92737,1.79161,1.54041,1.7895,69.74,-0.2457,0.0196,0.2653,861.8157,0.130223,-346.530614,-346.523525,-346.52258,-346.562169,27.142,-1591.6433205231,-1601.416145689,-1610.306065692,-1484.687549018 +gdb_66323,CC1(CCCC=C1)C#N,2.41029,1.36124,1.26248,4.1097,84.71,-0.2612,-0.0003,0.2609,1143.9752,0.172335,-366.053953,-366.045323,-366.044379,-366.086912,33.398,-2003.581643717,-2015.9423159991,-2027.204220022,-1868.2712505381 +gdb_133211,Cc1c(nc(=O)on1)F,3.16315,1.46655,1.00825,5.0565,60.24,-0.2927,-0.1069,0.1859,1057.7836,0.075518,-513.91659,-513.909112,-513.908168,-513.94912,26.81,-1263.2214251571,-1269.194055819,-1275.7119918021,-1180.136723521 +gdb_24336,c1c2c(c[nH]1)C=CCC2,3.56523,1.52699,1.10071,1.9644,87.0,-0.1876,0.0122,0.1998,1079.8858,0.151961,-364.87259,-364.865568,-364.864624,-364.90369,28.887,-1890.117348864,-1901.70995013,-1911.785862143,-1767.011378226 +gdb_47299,N=C1COC(=O)OCO1,3.68828,1.34448,1.03714,2.7753,60.07,-0.2932,-0.0204,0.2728,1066.9682,0.101916,-510.989885,-510.982391,-510.981447,-511.02276,27.017,-1417.7028457951,-1425.442541801,-1433.146469794,-1321.428532488 +gdb_84484,CN1C=CC2(C1=O)CC2,3.10264,1.51954,1.11597,2.9093,80.4,-0.2021,-0.0015,0.2006,1104.4671,0.148195,-401.987506,-401.97916,-401.978215,-402.02037,31.484,-1825.552320345,-1836.313472186,-1846.38875669,-1703.2972519111 +gdb_92613,CC1CN2CCOC2=N1,4.1103,1.26818,1.04097,3.9723,77.36,-0.216,0.0565,0.2724,1176.3169,0.162383,-419.233483,-419.225785,-419.224841,-419.265692,29.55,-1830.95831038,-1843.014013288,-1853.682921306,-1701.298635746 +gdb_30773,Cc1c(ncn1C)CO,2.9201,1.28481,0.93824,4.1408,79.13,-0.2092,0.0297,0.239,1259.5962,0.159671,-419.248008,-419.238481,-419.237537,-419.282643,34.007,-1840.072878605,-1850.980867552,-1861.64977557,-1711.935540805 +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_66473,CC12C3N1C1C2OC31C,3.6112,1.5708,1.45264,0.3192,74.09,-0.2395,0.0672,0.3067,976.0464,0.14712,-401.86732,-401.859844,-401.8589,-401.898759,29.905,-1750.134523671,-1761.4416083421,-1771.517520355,-1626.985254912 +gdb_45072,O=C1CC2OC2C1C#C,2.56402,1.68287,1.15047,3.1893,70.5,-0.2483,-0.0285,0.2198,1033.5018,0.111123,-420.596446,-420.588686,-420.587742,-420.62914,29.314,-1592.7722092141,-1601.2354230971,-1609.532347095,-1490.5189901551 +gdb_94431,OC1COC11COC1=N,2.63929,1.41968,1.25875,3.1734,66.26,-0.2616,0.004,0.2657,1050.9828,0.123513,-474.986136,-474.977748,-474.976804,-475.019835,30.106,-1551.6835474031,-1560.63998336,-1569.529903363,-1442.811363412 +gdb_38569,C1C2OC3C4CN1C2C34,2.74086,2.41986,1.82904,0.9813,72.96,-0.2106,0.0849,0.2955,817.2866,0.152014,-401.914587,-401.90878,-401.907836,-401.944489,25.241,-1779.794991574,-1792.149388766,-1802.225300779,-1655.681241482 +gdb_90258,CC1CC23OCC2OC13,3.39205,1.52721,1.26209,1.0353,74.4,-0.2305,0.0514,0.2818,1038.9749,0.159526,-422.965412,-422.957765,-422.956821,-422.99736,30.197,-1823.6164550801,-1835.704788456,-1846.373696474,-1694.153190763 +gdb_127435,Cc1ccc(=O)n(n1)C,3.14315,1.42262,0.99141,3.201,80.5,-0.2262,-0.0547,0.1714,1172.3459,0.136441,-418.059461,-418.051011,-418.050066,-418.092609,31.038,-1722.100559096,-1731.9072697481,-1741.389558247,-1606.401077185 +gdb_55406,CC(=O)C1CCOC1=N,2.36728,1.59704,1.13333,1.8475,73.24,-0.2517,-0.025,0.2267,1110.9763,0.147877,-439.132728,-439.124072,-439.123128,-439.166577,31.603,-1780.0045795801,-1790.5705761221,-1800.646488135,-1658.111583839 +gdb_101808,CC(C)CCC(C)CO,3.69728,0.56524,0.54914,1.3438,93.28,-0.2624,0.0787,0.3411,2186.4163,0.249397,-390.703567,-390.691364,-390.69042,-390.741762,44.021,-2422.1207340821,-2438.4591859151,-2453.872061973,-2243.3496950721 +gdb_34513,C#CC1=CC2C3CN2C13,5.09015,1.20775,1.09944,1.6771,84.92,-0.2168,-0.0397,0.1772,1096.5281,0.125114,-363.498435,-363.491618,-363.490674,-363.529487,27.893,-1655.674338883,-1665.6184740061,-1674.508394009,-1545.9092095851 +gdb_22253,CC(O)C(=N[O-])C(N)=[NH2+],2.23907,1.37337,1.0123,6.079,76.25,-0.1776,-0.0336,0.144,1212.9017,0.144719,-472.367608,-472.357982,-472.357038,-472.401533,36.527,-1629.8429308981,-1639.798988692,-1649.874900705,-1507.381412003 +gdb_128401,CNC=Nc1n[nH]nn1,6.55715,0.82678,0.73758,2.7379,75.65,-0.2189,-0.0093,0.2095,1463.3889,0.114348,-446.298006,-446.289383,-446.288438,-446.333326,28.956,-1413.706240974,-1421.625404554,-1429.921701043,-1311.764266379 +gdb_119053,CCCC1(CO)CC1O,1.67915,1.30267,0.84006,1.2126,82.13,-0.2512,0.0616,0.3128,1473.3466,0.203438,-425.406367,-425.395381,-425.394437,-425.442915,39.984,-2099.6344463471,-2113.1817381481,-2126.222630186,-1946.3157998861 +gdb_111907,CCC1N=C(C)NC1=N,2.24404,1.38076,0.90225,3.7271,83.49,-0.226,0.0039,0.2299,1336.3056,0.171102,-399.375142,-399.365613,-399.364668,-399.409628,34.986,-1907.579669316,-1919.3749559891,-1930.636232503,-1772.611268542 +gdb_14249,CC1NC2C1OC2=N,4.14237,1.74105,1.57625,3.4435,65.93,-0.2368,0.0193,0.2561,860.778,0.131492,-379.887002,-379.87998,-379.879036,-379.918189,26.896,-1517.729035413,-1527.542648664,-1536.433196176,-1409.926126758 +gdb_94900,CC1OCC2=CCCC12,2.754,1.55089,1.18095,1.4525,83.88,-0.2324,0.0183,0.2507,1116.6633,0.184806,-387.108263,-387.100258,-387.099314,-387.140724,31.662,-2049.5899760881,-2063.231394239,-2075.086294267,-1907.333685788 +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_44868,O=C1OC2CC1N1CC21,3.44716,1.69097,1.54685,5.0262,66.92,-0.2544,0.0062,0.2605,885.295,0.127784,-437.888683,-437.882629,-437.881685,-437.918934,25.365,-1627.2067655891,-1637.628435061,-1646.518355064,-1516.426954238 +gdb_18235,CN=C1OCC2CC12,4.68178,1.62782,1.34059,2.7293,71.74,-0.2387,0.0301,0.2688,946.2159,0.143483,-363.867293,-363.859948,-363.859003,-363.899099,27.308,-1653.965631876,-1664.465739973,-1673.948655981,-1540.173777325 +gdb_50526,C1CC2(C1)CCN2C=O,3.0083,1.20368,1.008,4.2732,81.29,-0.2354,0.0269,0.2624,1240.7224,0.171492,-403.153083,-403.144451,-403.143507,-403.187197,31.967,-1929.110758124,-1941.469547879,-1952.731451902,-1794.269114168 +gdb_106335,CCC12CC(C1)(N2)C#N,4.73511,0.94764,0.91338,4.7524,82.15,-0.2581,0.0113,0.2694,1332.9692,0.159883,-382.025152,-382.016595,-382.015651,-382.058448,32.455,-1836.9045856641,-1848.4218858501,-1859.090793868,-1708.1830369851 +gdb_46826,O=C1NCC2CC12C#N,2.59711,1.6621,1.19476,6.8177,70.48,-0.2626,0.0004,0.263,1015.2334,0.114845,-416.853478,-416.845979,-416.845035,-416.885555,28.261,-1593.186992663,-1601.8133588861,-1610.110282884,-1490.186410385 +gdb_116844,C(CO)C#CC(=O)C=O,3.58077,0.63331,0.54176,2.6266,74.72,-0.2594,-0.1041,0.1553,1905.7295,0.10876,-457.740878,-457.730732,-457.729788,-457.778782,33.031,-1546.7287363391,-1553.694086239,-1561.991010237,-1447.4888154981 +gdb_54532,NC(=O)C12CCCC1O2,3.30752,1.32559,1.10469,2.2864,71.6,-0.2452,0.0177,0.2629,1124.0334,0.148883,-439.126117,-439.117972,-439.117027,-439.15883,31.467,-1775.8561175811,-1786.7427712221,-1796.818055726,-1653.2502716161 +gdb_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_33664,C#CC12C3CCC1CN23,3.14202,1.43086,1.37569,2.016,82.94,-0.2259,0.025,0.251,1027.3576,0.149239,-364.746384,-364.739089,-364.738145,-364.777822,29.756,-1810.92194801,-1822.3432393191,-1832.419151332,-1688.0280754141 +gdb_85961,CC1CC(O)(C1)C(N)=O,3.02854,1.17549,0.98464,2.9236,75.66,-0.24,0.0367,0.2767,1268.2556,0.169272,-440.318593,-440.308644,-440.3077,-440.354897,37.033,-1896.2939199511,-1907.8256528441,-1919.0875568671,-1762.570497033 +gdb_92208,CC1OC2CN3CC1C23,3.02502,1.71879,1.43407,1.2742,77.19,-0.2138,0.0694,0.2832,984.5114,0.173219,-403.109959,-403.102716,-403.101772,-403.141481,29.486,-1902.0500600081,-1915.280459764,-1926.542363787,-1765.581912724 +gdb_26276,CC(O)C1=CN=CC=C1,3.50533,1.1789,0.9336,2.8514,80.48,-0.2464,-0.0236,0.2228,1248.5724,0.149286,-402.006205,-401.997963,-401.997019,-402.03972,31.177,-1837.2861111361,-1848.112523913,-1858.188435926,-1715.439551061 +gdb_124473,CC(C)(c1conn1)O,3.2241,1.20893,1.08669,2.8822,69.59,-0.2706,-0.0397,0.2309,1152.4323,0.133643,-455.127468,-455.118638,-455.117694,-455.161006,32.875,-1628.0997108961,-1637.667340619,-1647.150256627,-1512.388933823 +gdb_51423,N=COC1C2CC1OC2,4.65217,0.97771,0.95653,1.8359,74.34,-0.2411,0.0174,0.2586,1271.5747,0.148777,-439.048996,-439.041264,-439.04032,-439.082066,29.232,-1727.461995992,-1738.60781085,-1748.683722863,-1605.08017074 +gdb_71228,OC12CN3C(CC13)C=C2,2.86339,1.87529,1.68943,2.0559,75.31,-0.2149,0.0028,0.2177,887.2807,0.149365,-401.892699,-401.885877,-401.884933,-401.923279,29.027,-1766.060074582,-1777.7775501391,-1787.853462152,-1642.371775592 +gdb_22128,CC1(CO)CC(C1)=NO,3.36573,0.89193,0.84152,1.9656,79.54,-0.2417,0.0074,0.249,1440.5461,0.168186,-440.231325,-440.221387,-440.220443,-440.266758,36.927,-1841.5324645391,-1853.071100031,-1864.333004054,-1707.262481282 +gdb_59210,CC(O)C1C2OC1C=C2,3.44483,1.21014,1.09408,1.6367,74.95,-0.2339,0.0015,0.2353,1170.8247,0.15857,-422.970566,-422.96227,-422.961326,-423.003468,32.364,-1826.8506364661,-1838.531716501,-1849.200624519,-1697.9860157351 +gdb_25953,CC(=N)OC1=CN=CO1,4.90522,1.01284,0.9731,3.6421,68.16,-0.2349,0.0051,0.24,1229.8615,0.112663,-453.97462,-453.966554,-453.96561,-454.008363,28.621,-1532.5288351781,-1540.798776289,-1549.095700287,-1430.317659222 +gdb_117537,CCCC(C#C)C(C)O,2.40458,0.90759,0.77619,1.2353,88.06,-0.2576,0.0444,0.3021,1628.9857,0.202379,-388.269278,-388.257978,-388.257034,-388.305791,41.266,-2150.2857178091,-2163.6365992931,-2176.677491331,-1997.2011322051 +gdb_124285,CC(=O)c1[nH]c(=O)on1,4.41688,1.1012,0.88624,3.5028,62.12,-0.2738,-0.0905,0.1832,1206.6102,0.088212,-489.926043,-489.91801,-489.917066,-489.959654,28.061,-1365.7130976361,-1372.226013547,-1379.336945535,-1276.5340285921 +gdb_19734,C1C2CC3COC2C13,3.8348,2.42461,2.22444,1.4727,69.54,-0.233,0.0964,0.3295,717.9092,0.15845,-347.79756,-347.792094,-347.79115,-347.826733,23.754,-1758.811718123,-1771.3800958841,-1781.456635406,-1636.990258408 +gdb_6368,CC(C)OC(=O)CO,4.7194,1.04943,0.95805,3.1553,65.38,-0.2675,0.0072,0.2746,1259.0924,0.150967,-422.119421,-422.109898,-422.108954,-422.154209,33.229,-1687.4306868461,-1697.452005576,-1707.528545098,-1568.620642822 +gdb_66949,OC12C3CC(C13)C21CN1,2.54932,1.92444,1.40459,0.9354,75.23,-0.2289,0.0523,0.2812,961.5329,0.148436,-401.855806,-401.848461,-401.847517,-401.887105,30.132,-1742.909385045,-1754.2986733951,-1764.374585408,-1619.6722650261 +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_7951,CC1CC(=N)OC1C,3.37205,1.7261,1.30596,3.3554,72.51,-0.2519,0.0348,0.2867,989.2033,0.166203,-365.099741,-365.091678,-365.090734,-365.131931,30.738,-1799.486223994,-1811.312886117,-1821.982421644,-1672.5643711271 +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_79707,CC1C2C3OC3C1C2O,2.75742,1.68121,1.3378,2.4596,73.66,-0.2496,0.0725,0.3221,1005.0251,0.159711,-422.967116,-422.959207,-422.958263,-423.000161,31.113,-1824.685730416,-1836.609656434,-1847.278564452,-1695.910843472 +gdb_10131,CCNC(=NC)C#N,3.35485,1.21641,0.90901,3.0827,75.3,-0.2389,-0.0356,0.2033,1270.1302,0.140786,-360.059701,-360.050128,-360.049184,-360.094483,32.629,-1613.828273709,-1622.929664245,-1632.413207762,-1501.543695776 +gdb_125668,Cc1c(c[nH]n1)C2CC2,2.95245,1.26379,0.9574,1.9017,82.49,-0.2152,0.028,0.2432,1256.2817,0.160806,-382.087056,-382.078424,-382.07748,-382.122001,32.059,-1875.7499028,-1887.220139811,-1897.889047829,-1748.0631164621 +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_85223,OC1CC(=O)C1NC=O,2.50147,1.19565,0.96611,4.6855,68.53,-0.2417,-0.0295,0.2122,1228.4604,0.122723,-475.045293,-475.036384,-475.03544,-475.07982,31.782,-1588.8050973161,-1597.434601084,-1606.324521087,-1480.452490777 +gdb_30088,CN1C=COC(=N)C1=O,2.53134,1.84415,1.07416,5.2973,72.87,-0.2184,-0.0407,0.1778,1054.3169,0.113159,-453.981913,-453.97384,-453.972895,-454.015145,29.282,-1537.1052583151,-1545.370806863,-1553.667103352,-1434.57342526 +gdb_52735,CC#CC(C=O)C(C)=O,2.44246,0.97915,0.75776,1.8773,79.86,-0.2456,-0.0538,0.1918,1523.6777,0.130635,-421.829615,-421.81878,-421.817835,-421.868075,35.668,-1738.7452353211,-1747.0559645171,-1756.538253016,-1626.739271384 +gdb_78338,CC1C2N1C(=O)C21CO1,2.91535,1.38695,1.06944,4.5288,70.81,-0.2492,-0.0303,0.2189,1131.2945,0.122739,-437.837017,-437.828985,-437.828041,-437.869605,29.905,-1594.785885595,-1603.966342265,-1612.856262268,-1485.472562777 +gdb_22144,CC(=NO)CCCC#C,4.65753,0.55344,0.54191,0.6207,85.84,-0.2417,0.0111,0.2528,2041.9251,0.167069,-403.084465,-403.073547,-403.072603,-403.12179,38.483,-1886.0523455621,-1896.9766497431,-1908.238553766,-1753.2256330051 +gdb_36899,C(C1CC2CC12)N1CC1,4.7361,0.8545,0.82124,1.0626,86.77,-0.2289,0.0895,0.3184,1492.674,0.195299,-367.145655,-367.137212,-367.136268,-367.179359,32.787,-2060.782854121,-2075.0379760741,-2087.485872107,-1912.5689933751 +gdb_123015,CCCCCC1CN1C,4.36374,0.54107,0.51288,1.2321,94.45,-0.2196,0.0838,0.3034,2284.1118,0.239186,-369.591776,-369.580591,-369.579647,-369.629175,40.447,-2340.042556882,-2356.1312601331,-2370.951140186,-2167.405418347 +gdb_46979,N=C1OCC2CC1CO2,2.7607,1.76754,1.4382,2.5279,72.38,-0.2572,0.027,0.2842,954.5595,0.151208,-439.107019,-439.0999,-439.098956,-439.138805,27.914,-1763.871950699,-1775.402428574,-1785.478340587,-1640.684403891 +gdb_60784,OC(C=O)C(C#C)C#C,2.43627,1.2615,0.97815,2.0026,73.3,-0.2643,-0.048,0.2162,1201.6893,0.107521,-420.551118,-420.541415,-420.540471,-420.585962,34.613,-1564.328481262,-1571.572445158,-1579.869369156,-1463.424406553 +gdb_97804,CCC#CC1OC1CO,3.85989,0.63522,0.57721,2.4784,82.84,-0.2494,0.0235,0.2729,1953.7312,0.156911,-422.974341,-422.964063,-422.963119,-423.011528,35.661,-1829.2194829411,-1839.6568401381,-1850.325748156,-1703.0437382751 +gdb_61684,OC(CC1CCC1)C=O,4.53816,0.76375,0.69218,2.1376,80.65,-0.2689,-0.0368,0.2321,1637.5713,0.181242,-424.225706,-424.216224,-424.21528,-424.260899,34.778,-1986.6106628121,-1999.324622661,-2011.179522689,-1845.8127034281 +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_55622,C#CC(CC(=O)N)C#C,2.47195,1.05859,0.86626,3.5011,76.69,-0.2516,0.0179,0.2696,1351.4932,0.120762,-400.710002,-400.699919,-400.698974,-400.745885,36.059,-1651.758682723,-1659.652745943,-1668.542038437,-1544.769025732 +gdb_69406,CC12CN1C(C=C2)C#C,3.11589,1.24678,1.19355,1.6939,83.43,-0.2278,0.0036,0.2314,1138.3205,0.14651,-364.75746,-364.749131,-364.748187,-364.790068,32.633,-1817.872237694,-1828.644684697,-1838.72059671,-1695.712550628 +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_109067,OCC1=CC2OC3C2C13,4.07586,1.22672,1.11276,2.5849,72.99,-0.2216,0.0079,0.2295,1106.7214,0.136088,-421.768543,-421.761068,-421.760124,-421.800774,29.124,-1700.4220056731,-1710.841165109,-1720.324081117,-1584.507288175 +gdb_28671,c1c(ncc(n1)O)C#N,5.97665,1.04674,0.89074,4.9262,72.84,-0.2692,-0.077,0.1922,1172.5111,0.079957,-431.735325,-431.728502,-431.727557,-431.766824,25.357,-1370.783370356,-1377.167646922,-1383.684955396,-1287.168423615 +gdb_133360,NC1=NC(F)=NNC1=N,3.27746,1.44392,1.00233,2.8326,66.32,-0.2143,-0.0456,0.1686,1056.6801,0.091242,-490.236885,-490.2296,-490.228656,-490.268582,28.036,-1291.063371978,-1298.045037112,-1305.1559691,-1200.358201046 +gdb_128237,CNC1=CNN=NC1=N,3.16724,1.42861,1.00628,5.3841,81.55,-0.194,-0.0376,0.1565,1133.0987,0.12633,-430.211911,-430.203718,-430.202773,-430.245012,30.407,-1508.285024963,-1517.363197666,-1526.25249016,-1398.57323393 +gdb_98714,COC(=N)N1CC1C#N,2.89739,1.19073,1.00245,3.5385,71.61,-0.2589,-0.0045,0.2545,1207.7767,0.123664,-434.049666,-434.040694,-434.03975,-434.084157,31.512,-1567.349937097,-1575.939907798,-1584.8298278011,-1458.8705737401 +gdb_5948,CC(C)(CC=O)CO,4.04319,1.08637,1.07103,3.2509,71.61,-0.247,-0.0214,0.2256,1185.1394,0.173276,-386.149663,-386.139542,-386.138597,-386.184961,35.834,-1842.741046873,-1854.1648482181,-1865.426752241,-1711.136094339 +gdb_114352,CC1CC2C(CO)OC12,2.79855,1.18992,1.0977,2.5665,77.96,-0.2448,0.0602,0.305,1229.4854,0.182758,-424.190525,-424.181669,-424.180724,-424.224388,33.754,-1964.5342686831,-1977.6410491661,-1989.495321685,-1822.901722329 +gdb_46481,C1CC12COC(=O)C2=O,3.03829,1.52438,1.11011,5.7066,67.02,-0.253,-0.0799,0.173,1049.1635,0.112854,-457.801422,-457.7938,-457.792856,-457.834171,28.108,-1584.7206412351,-1593.2698238511,-1601.566747849,-1482.2459114991 +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_67582,CC12C3C4C(CN13)C24O,2.2865,2.23725,1.53502,1.3583,74.03,-0.2188,0.0683,0.2872,925.6558,0.147982,-401.889876,-401.882401,-401.881457,-401.921243,30.324,-1764.2886166751,-1775.5963288551,-1785.672240868,-1641.0941672681 +gdb_68686,CC12CC(OCC1)C=C2,2.6593,1.74539,1.47989,1.4356,81.77,-0.2401,0.0069,0.247,1002.1146,0.18524,-387.104788,-387.097309,-387.096365,-387.135953,31.562,-2047.409382313,-2061.3808701981,-2073.235770226,-1904.339840349 +gdb_94747,CC1CCC2(OC12)C#C,3.90455,1.14374,1.00284,1.8736,82.59,-0.2497,0.0276,0.2773,1232.2752,0.158482,-385.860367,-385.851814,-385.85087,-385.893194,33.302,-1894.375624938,-1905.8960626691,-1916.564970687,-1765.7199647041 +gdb_45778,N=C1CC=CC2(CC2)O1,2.86402,1.51503,1.0913,3.3885,81.64,-0.2327,0.0101,0.2429,1122.097,0.148336,-401.950213,-401.942297,-401.941353,-401.983532,30.632,-1802.1506272081,-1813.1816079191,-1823.257519932,-1680.1810753691 +gdb_124084,C1C(CO1)c2nnon2,5.11805,1.02068,0.9485,1.632,62.73,-0.266,-0.0785,0.1874,1183.3856,0.101121,-469.919337,-469.912027,-469.911083,-469.953724,25.286,-1349.234083787,-1357.089241449,-1364.793169442,-1253.804397594 +gdb_113065,COC1CC(OC)C1=O,3.68494,0.97977,0.82982,2.1879,73.85,-0.2183,-0.0333,0.185,1419.2854,0.156152,-460.137315,-460.1274,-460.126456,-460.172796,34.485,-1794.8112819441,-1805.475797399,-1816.144705417,-1667.308983252 +gdb_7547,CCCC1(O)CC1C,3.18121,1.18118,1.00911,1.2888,78.89,-0.2484,0.0769,0.3253,1290.3664,0.198112,-350.200521,-350.190642,-350.189698,-350.235011,36.51,-2010.988132444,-2024.3415239641,-2036.790047506,-1865.761214538 +gdb_94954,CC1COC2C1OC2=N,3.54852,1.3705,1.17755,3.2174,72.41,-0.2597,0.0126,0.2723,1080.8536,0.148966,-439.090172,-439.082415,-439.08147,-439.122527,29.766,-1753.3003065761,-1764.4304337091,-1774.5057182131,-1630.469812389 +gdb_72907,CC12COC1C1CC1O2,2.69348,1.84799,1.44037,1.3262,73.56,-0.2372,0.0647,0.3019,971.0993,0.159747,-422.99812,-422.990554,-422.98961,-423.030003,30.274,-1844.141019452,-1856.280181057,-1866.949089075,-1714.6369670501 +gdb_132139,OC1=C(F)N=CC(=N)O1,3.09739,1.48049,1.0017,3.2886,65.77,-0.217,-0.0728,0.1442,1047.8272,0.076381,-513.919747,-513.912447,-513.911503,-513.951653,27.313,-1265.2024710701,-1271.2867983341,-1277.804734317,-1181.726203818 +gdb_8067,CCC1N2CC1(O)C2,3.55573,1.58617,1.34942,1.5352,72.09,-0.2402,0.0702,0.3104,996.2395,0.16561,-364.987751,-364.979786,-364.978842,-365.020064,30.548,-1729.211491084,-1741.099649089,-1751.769184616,-1602.366821824 +gdb_61289,CN(CC#C)CC(=O)N,4.11979,0.76181,0.74297,3.3275,78.8,-0.2305,0.0223,0.2528,1560.004,0.156851,-419.189,-419.178662,-419.177717,-419.224815,37.302,-1803.0448275331,-1813.443906681,-1824.11218719,-1675.647950353 +gdb_85890,CC1CC(C)(C)N1C=O,2.07287,1.44122,1.08921,4.1304,84.03,-0.2359,0.0297,0.2657,1248.4008,0.192277,-404.380779,-404.370638,-404.369694,-404.415793,37.466,-2071.6494274741,-2084.8384116361,-2097.286307669,-1924.0015798461 +gdb_64987,CC1(CO1)C(=N)NC=O,3.38489,1.10189,0.90732,3.4223,71.32,-0.2559,-0.0283,0.2275,1272.6628,0.13512,-455.161303,-455.152347,-455.151403,-455.195338,32.422,-1649.331477911,-1658.8200415,-1668.302957508,-1533.9325728111 +gdb_78717,CC1C2C3C1OC23C#N,4.75779,1.17369,1.07555,5.0629,74.35,-0.2543,-0.0066,0.2477,1120.8639,0.124188,-400.691749,-400.684321,-400.683377,-400.723525,28.781,-1640.3047609461,-1649.8648605611,-1658.754780564,-1530.7379244921 +gdb_29071,c1cncnc(=O)c1O,2.88405,1.74083,1.0988,3.0412,72.46,-0.2624,-0.0991,0.1633,997.617,0.091079,-452.788118,-452.781228,-452.780284,-452.820108,25.42,-1415.839771574,-1423.0705577811,-1430.181489769,-1325.8995341131 +gdb_116129,OCC1COCC(=O)O1,2.59431,1.30716,0.91218,3.0746,65.21,-0.2594,0.0001,0.2594,1230.742,0.136103,-496.121388,-496.112984,-496.11204,-496.155005,30.717,-1648.4837132521,-1658.318661809,-1667.801577817,-1532.926675884 +gdb_117790,CNCC(C)(OC)C#N,2.47699,1.04539,0.8996,2.73,80.23,-0.2338,0.0191,0.2529,1431.4318,0.179999,-420.39893,-420.387909,-420.386965,-420.435054,38.791,-1934.435171989,-1946.182767978,-1958.037668006,-1793.861233318 +gdb_39629,C1CC(O1)C12CC(C1)O2,3.83011,1.24473,1.17469,1.8878,75.54,-0.2362,0.0773,0.3135,1119.4119,0.159625,-422.934793,-422.927072,-422.926128,-422.967843,29.518,-1804.4027570091,-1816.444654719,-1827.113562737,-1675.63100761 +gdb_102589,CCC(CO)C1COC1,2.10615,1.14896,0.79355,3.4426,81.71,-0.2328,0.0687,0.3015,1494.4614,0.204701,-425.399673,-425.389246,-425.388301,-425.435705,37.393,-2095.4339011011,-2109.3319704331,-2122.3722349621,-1941.791459996 +gdb_32410,CC1=C([O-])C(C[NH3+])=CO1,3.0249,1.29033,0.94107,3.3206,76.72,-0.1863,0.0276,0.2139,1243.4001,0.148571,-439.11385,-439.105012,-439.104068,-439.147306,33.008,-1768.1584646781,-1778.610254582,-1788.686166595,-1646.0188579001 +gdb_17187,OCC12OC3C1NC23,4.17324,1.86635,1.609,2.2892,60.59,-0.2403,0.0488,0.2891,810.7427,0.11872,-399.670727,-399.66405,-399.663105,-399.701705,25.66,-1394.2854649331,-1403.427016045,-1411.723940043,-1293.08897103 +gdb_101742,CCC(C)OC1COC1,3.04158,0.89837,0.73088,2.3297,82.65,-0.2448,0.0678,0.3127,1611.3736,0.203588,-425.403437,-425.393027,-425.392082,-425.439952,37.269,-2097.7958449771,-2111.7045819621,-2124.7448464911,-1944.456490719 +gdb_78927,CN1C2C3C4C1C2C34C,4.40932,1.36324,1.33625,1.0013,82.45,-0.2154,0.0893,0.3048,1053.6125,0.171535,-365.930693,-365.923126,-365.922182,-365.962181,30.813,-1926.234884377,-1939.2625987261,-1950.524502749,-1790.001425459 +gdb_13982,COCC12CC1CC2,5.12593,1.20201,1.11433,1.1551,76.27,-0.241,0.0886,0.3295,1153.8503,0.176866,-348.963976,-348.955636,-348.954692,-348.997088,30.778,-1862.896635953,-1875.438658336,-1886.701189868,-1730.175972417 +gdb_102675,CCC(CCC#C)OC,3.1474,0.73576,0.62296,1.4879,89.16,-0.2461,0.0595,0.3056,1838.8662,0.201984,-388.254498,-388.24298,-388.242035,-388.292076,40.634,-2141.0111347891,-2154.2252193111,-2167.26548384,-1988.5948462701 +gdb_35946,C#CC1COCCC=C1,3.27022,1.17064,0.90638,1.1082,83.84,-0.2368,0.0103,0.247,1282.4847,0.159663,-385.853796,-385.845298,-385.844354,-385.887098,32.702,-1890.252263299,-1901.8072140251,-1912.476122043,-1761.89466984 +gdb_27366,CC1=NC(=N)N=C(N)O1,2.03922,1.97355,1.00961,6.3513,73.24,-0.2337,-0.0217,0.212,1119.3885,0.113671,-450.181434,-450.173241,-450.172296,-450.214345,30.319,-1501.431371665,-1509.620991624,-1517.917288113,-1398.337918055 +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_26121,CC(C)c1c(nco1)O,2.60161,1.28797,1.06066,0.5016,74.78,-0.2105,0.006,0.2165,1206.5739,0.147313,-439.128757,-439.119759,-439.118815,-439.162859,32.99,-1777.5127413411,-1787.864129805,-1797.940041818,-1655.7785053771 +gdb_84549,OC1C=CC2C1NC2=O,3.79292,1.29617,1.09286,2.4354,70.29,-0.2426,-0.0084,0.2341,1075.6486,0.12574,-437.911644,-437.904106,-437.903162,-437.943768,29.045,-1641.6149997381,-1651.1054458541,-1659.995365857,-1532.0105127441 +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_10460,O=CCC1(CN1)C#N,3.0079,1.5801,1.19097,3.9358,62.71,-0.2681,-0.0451,0.223,983.7736,0.105924,-378.707448,-378.699456,-378.698512,-378.741081,27.565,-1405.3999043411,-1412.8277283741,-1420.532283876,-1312.5028444721 +gdb_108736,CCC1=CC(=N)OC1=O,3.21038,1.22645,0.94899,2.5579,76.74,-0.2826,-0.0855,0.1971,1223.7708,0.124643,-437.956429,-437.948203,-437.947259,-437.989795,30.02,-1669.7179903031,-1678.776710227,-1687.66663023,-1560.8928694871 +gdb_24079,c1c([nH]cn1)OCC#N,4.03697,1.05432,0.91746,4.9818,67.41,-0.219,-0.0041,0.2149,1214.4967,0.10256,-432.891763,-432.883974,-432.88303,-432.925287,27.784,-1468.6070033841,-1476.162211744,-1483.866139737,-1372.891800596 +gdb_100389,CCC(C)(CC=O)C=O,2.43014,1.06342,0.8993,3.6359,79.36,-0.2465,-0.0362,0.2102,1392.649,0.177943,-424.249968,-424.238967,-424.238023,-424.287095,38.287,-2001.8352861701,-2013.5960598481,-2025.450959876,-1862.2509291921 +gdb_122881,CCCOCC(C)(C)O,3.98974,0.62045,0.61228,2.1959,87.03,-0.2542,0.0793,0.3334,2018.8289,0.225244,-426.635684,-426.623872,-426.622928,-426.67324,42.615,-2243.1903077861,-2257.996382641,-2272.223266689,-2077.133228625 +gdb_118924,CCCC1(O)COC1=O,2.58855,1.0735,0.97895,2.9129,71.57,-0.2677,-0.0069,0.2608,1327.5468,0.157377,-460.189206,-460.179542,-460.178598,-460.224124,34.668,-1827.3733514631,-1838.1953716771,-1848.8642796951,-1699.517765204 +gdb_7827,CC1COCC(C)C1,3.07603,1.62685,1.14858,1.2979,78.25,-0.2408,0.0847,0.3255,1114.4025,0.201475,-350.228072,-350.219648,-350.218704,-350.260359,32.723,-2028.276632903,-2042.543050018,-2054.99157356,-1881.66731267 +gdb_33285,N#CC#CC1(CO1)C#N,3.48173,0.83801,0.70684,4.0223,75.88,-0.3098,-0.0856,0.2242,1459.8998,0.06446,-414.362925,-414.354786,-414.353842,-414.396544,28.015,-1286.0458100141,-1290.716359501,-1296.641299479,-1210.754770158 +gdb_111242,COC1C2CC1OCC2,3.30623,1.23809,1.13745,0.499,78.25,-0.2247,0.0904,0.3151,1182.9793,0.184007,-424.19867,-424.190422,-424.189478,-424.231403,32.015,-1969.6453294881,-1983.1336354431,-1994.988535471,-1827.3036979641 +gdb_53145,CC#CC1C2CC(O)C12,2.77778,1.15907,0.98377,1.7154,84.31,-0.2386,0.0446,0.2832,1290.5485,0.158602,-385.837657,-385.828534,-385.82759,-385.872685,33.67,-1880.124895548,-1891.2876531491,-1901.956561167,-1752.8503826231 +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_43809,N=C1OC2(CC2)C1C#N,2.10508,1.76029,1.07592,4.4,71.77,-0.2749,-0.0037,0.2712,1092.5019,0.11223,-416.796545,-416.788662,-416.787718,-416.829299,29.358,-1557.461022766,-1565.846425533,-1574.143349531,-1454.885264081 +gdb_72002,CC12CC3CC1(C=O)N23,2.7216,1.6409,1.18861,3.2376,77.45,-0.2467,-0.0311,0.2156,1057.8853,0.147246,-401.909346,-401.901352,-401.900408,-401.941773,30.582,-1776.5062169051,-1787.4882519141,-1797.564163927,-1653.9769270381 +gdb_108780,C1CNC(=CC1=O)CO,3.36348,1.08076,0.85087,4.6214,77.69,-0.2116,-0.025,0.1865,1320.5216,0.149135,-439.121658,-439.113123,-439.112179,-439.155126,32.032,-1773.0580549501,-1783.699980081,-1793.7758920941,-1650.9259782801 +gdb_126063,CC1NCC2=NON=C12,3.09174,1.5952,1.16405,3.6263,69.56,-0.2536,-0.0455,0.2081,1029.5033,0.126336,-434.017003,-434.009685,-434.00874,-434.049042,27.792,-1546.85361063,-1556.481481217,-1565.370773711,-1436.835595205 +gdb_110901,CCC1C2CC(C2)C1O,2.76197,1.36354,1.13867,1.5601,84.6,-0.2515,0.0668,0.3183,1198.8198,0.207648,-388.283412,-388.274792,-388.273848,-388.316229,34.661,-2159.1549300151,-2174.1875356191,-2187.228427657,-2003.7510711471 +gdb_119639,CCOC12CC3C(C1)C23,4.33224,1.03746,0.99019,0.7157,82.52,-0.2309,0.0885,0.3194,1305.2828,0.182397,-387.035524,-387.027133,-387.026189,-387.068915,32.671,-2003.9455989371,-2017.344798614,-2029.199698642,-1862.272892007 +gdb_110433,COC1C2C3C2C(=O)C13,2.70601,1.63239,1.24282,3.5281,71.93,-0.2362,0.0073,0.2434,1033.1335,0.13552,-421.783054,-421.775316,-421.774372,-421.815739,29.21,-1709.5277887721,-1719.7819133411,-1729.264829349,-1593.8979603601 +gdb_21734,c1c2c(no1)onn2,5.56602,2.297,1.62599,3.347,52.03,-0.2868,-0.0985,0.1883,666.7991,0.049232,-429.43786,-429.432586,-429.431642,-429.467197,19.437,-951.63622377,-956.325598527,-961.065174004,-888.906659076 +gdb_15355,OCC1CN1CC#C,4.25188,1.20009,1.07954,2.848,71.27,-0.2252,0.0516,0.2768,1120.8967,0.140033,-363.778337,-363.769523,-363.768579,-363.812015,31.741,-1598.1449412721,-1607.7232386481,-1617.206782165,-1485.527783569 +gdb_126684,CCN(C)c1c[nH]nn1,3.148,1.21085,0.96006,3.9735,78.82,-0.1895,0.0074,0.1969,1255.3866,0.160051,-415.378062,-415.368887,-415.367943,-415.412569,33.092,-1760.807824252,-1771.936068858,-1782.604976876,-1632.2299751341 +gdb_75273,CC1=CCN2C(C=O)C12,2.35224,1.60026,1.4612,1.9742,79.18,-0.226,-0.0302,0.1958,1022.9572,0.147147,-401.939542,-401.931347,-401.930403,-401.972171,30.911,-1795.4544786691,-1806.3103843691,-1816.386296382,-1673.05194562 +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_6245,C#CC(=O)NC(=N)N,4.84211,1.27831,1.01287,0.5242,66.39,-0.2369,-0.0508,0.1861,1071.3356,0.095138,-394.788266,-394.780204,-394.779259,-394.820898,29.285,-1307.509755359,-1314.004473509,-1321.115405497,-1220.361932948 +gdb_6507,CC1(C)CC1(N)C#N,2.86366,1.84311,1.39181,5.1168,72.84,-0.2456,0.0316,0.2772,956.071,0.152229,-343.986168,-343.976972,-343.976028,-344.019238,33.893,-1716.2898257561,-1726.5169674381,-1736.59350696,-1596.553578448 +gdb_5122,Cc1c(ccn1C)O,3.298,2.01219,1.26956,1.5699,72.14,-0.1756,0.0515,0.2271,946.7891,0.141495,-363.897709,-363.888925,-363.88798,-363.931155,31.174,-1673.05194562,-1682.649068266,-1692.131984274,-1560.289205829 +gdb_122363,CCCCC1C2CC1O2,5.08091,0.63931,0.6315,2.0948,86.64,-0.2324,0.0822,0.3146,1886.4619,0.205227,-388.224474,-388.215091,-388.214147,-388.259797,35.082,-2122.1708045731,-2136.7246208101,-2149.765512848,-1968.3394832591 +gdb_124948,CC1=C(C=NN1)C1CN1,2.8743,1.36574,0.97945,3.5563,78.04,-0.2334,0.0178,0.2512,1194.1349,0.150008,-398.125874,-398.11742,-398.116476,-398.159992,30.753,-1751.504375818,-1762.197129178,-1772.273041191,-1629.676013504 +gdb_43777,O=C1OC2(CC12)C1CO1,4.79057,1.07985,1.00748,3.3477,66.08,-0.2761,-0.0045,0.2716,1152.308,0.111866,-457.731215,-457.723777,-457.722832,-457.763695,27.757,-1540.6651168721,-1549.3297611441,-1557.626057633,-1438.0215872151 +gdb_116081,CCC1COCC(=N)O1,2.57231,1.28239,0.89981,3.0789,77.42,-0.2536,0.0188,0.2724,1316.9998,0.171469,-440.298798,-440.289859,-440.288915,-440.332879,33.173,-1883.8723792961,-1896.037896279,-1907.299800302,-1748.754003871 +gdb_114238,CCC1CC2(CC2O)O1,3.53873,0.91724,0.88361,1.244,80.01,-0.223,0.0695,0.2925,1445.1602,0.180559,-424.192983,-424.183432,-424.182488,-424.227822,35.808,-1966.0766858051,-1978.7473475331,-1990.602247561,-1825.0565882351 +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_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_32987,CCCc1cncnc1,4.6212,0.86255,0.77693,2.8092,84.03,-0.2468,-0.0369,0.21,1505.4187,0.161448,-382.133539,-382.125048,-382.124103,-382.16775,30.846,-1904.918403647,-1916.4771194271,-1927.145399936,-1776.7710257031 +gdb_71135,CC12CC(=O)C3C(O1)C23,3.13541,1.64223,1.33208,3.5877,71.62,-0.2355,-0.0119,0.2236,976.5455,0.135711,-421.82106,-421.813819,-421.812875,-421.85243,29.201,-1733.3768958261,-1743.9428923681,-1753.4258083761,-1616.9218930791 +gdb_81580,[NH3+]C1C2OC1C2C([O-])=O,3.68419,1.21285,1.01768,14.3982,66.9,-0.1699,-0.0241,0.1457,1133.4241,0.123955,-474.903473,-474.895764,-474.89482,-474.936313,29.347,-1499.8117709361,-1509.1942855041,-1518.0842055071,-1390.400556714 +gdb_87024,CC1OC1(C#C)C(N)=N,2.1564,1.55399,1.06649,2.0556,76.75,-0.2419,0.0092,0.2511,1165.0526,0.133388,-417.961701,-417.952245,-417.951301,-417.995675,35.507,-1660.7552792561,-1669.9307158541,-1679.413631862,-1545.5741197791 +gdb_72330,CC12OC=NC11CC2C1,2.64288,2.11975,1.6609,1.758,74.92,-0.2504,0.0065,0.2569,884.4978,0.149171,-401.876345,-401.869515,-401.868571,-401.906995,28.652,-1755.797792396,-1767.510247881,-1777.586159894,-1632.153419036 +gdb_88028,CC1CC11NCC1C#N,2.3186,1.36871,1.09763,4.2496,80.2,-0.2305,0.0226,0.2531,1191.9162,0.159397,-382.048291,-382.039287,-382.038343,-382.082611,33.135,-1851.424516415,-1862.6613200781,-1873.330228096,-1723.345536952 +gdb_126977,CCNCc1nnon1,5.39935,0.70472,0.68198,3.3206,71.78,-0.243,-0.069,0.174,1663.6008,0.135307,-451.260685,-451.251865,-451.250921,-451.295887,30.565,-1550.81946751,-1560.392744814,-1569.875660822,-1435.792675247 +gdb_128541,Cc1c(c([nH]n1)O)OC,1.97689,1.83049,1.00357,2.2323,71.35,-0.2061,0.0413,0.2474,1164.8065,0.135255,-455.150527,-455.141108,-455.140163,-455.184979,33.433,-1642.5694409271,-1651.767467849,-1661.249756348,-1527.4322070801 +gdb_120691,CC(=O)C1NC1CCO,3.23078,0.80496,0.72157,3.8328,77.36,-0.2427,-0.021,0.2216,1621.8832,0.168956,-440.27078,-440.260551,-440.259606,-440.307051,36.134,-1866.290832134,-1877.6468625071,-1888.908139021,-1732.5467014191 +gdb_119887,CCOC1=NCCCC1,4.1243,0.89181,0.76258,0.8684,85.38,-0.2348,0.0375,0.2723,1569.4781,0.195532,-404.384289,-404.375062,-404.374118,-404.418716,34.466,-2073.851984064,-2087.614511452,-2100.062407485,-1925.835788653 +gdb_52430,C#CCCCCCC=O,9.21401,0.39972,0.39143,2.2477,87.31,-0.2502,-0.0217,0.2285,2651.4643,0.179016,-387.073932,-387.062993,-387.062049,-387.111777,37.675,-2028.0469646091,-2039.847271354,-2051.702171382,-1889.169182765 +gdb_85462,CC1CC(=N)OC1C#N,2.46284,1.44053,1.07476,3.7244,73.87,-0.2806,0.0017,0.2823,1141.6049,0.136615,-418.045091,-418.036691,-418.035747,-418.078367,31.07,-1713.0832547661,-1722.9213408681,-1732.4042568761,-1597.4640940071 +gdb_103388,CCC1(C)C2CN2C1=O,2.36424,1.44449,1.32346,3.7261,78.23,-0.2398,-0.01,0.2299,1114.1478,0.169889,-403.136503,-403.127376,-403.126432,-403.170085,34.356,-1918.7066589041,-1930.7548317041,-1942.016735727,-1783.5311801601 +gdb_80082,CC1C2C=CNC(=O)C12,2.28239,1.78233,1.37133,3.1312,77.75,-0.2107,-0.001,0.2096,1011.4121,0.1499,-401.992718,-401.984866,-401.983922,-402.024952,30.671,-1828.8228972531,-1839.8940385401,-1849.969950553,-1706.1724981491 +gdb_55098,CC(=O)C1CC2(C1)CC2,4.1762,0.90238,0.84325,2.6139,84.34,-0.2387,-0.009,0.2297,1453.9817,0.180969,-387.089497,-387.080107,-387.079163,-387.124748,34.83,-2037.814142194,-2050.58646038,-2062.441360408,-1897.308602004 +gdb_40644,C1CC1C1C2OCOC12,3.19316,1.34992,1.24815,0.9035,73.85,-0.225,0.0845,0.3095,1082.6446,0.160118,-422.976884,-422.968922,-422.967978,-423.010456,29.938,-1830.8152383281,-1842.7059063691,-1853.3748143871,-1702.371048627 +gdb_106133,OCC12C3CC1C=CC23,2.74246,1.5481,1.38388,1.4604,79.01,-0.2228,0.0144,0.2372,1024.945,0.160981,-385.856266,-385.848728,-385.847784,-385.888239,30.342,-1891.8022105291,-1903.9595698951,-1914.628477913,-1762.6106576091 +gdb_78812,CC1N2C3C2C1(C)C3O,2.34088,1.69098,1.43312,1.2406,77.65,-0.2289,0.0662,0.2951,1034.6942,0.170164,-403.083922,-403.075342,-403.074398,-403.116399,33.787,-1885.711608175,-1898.103028398,-1909.364932421,-1749.842731986 +gdb_614,CC1CC1CO,6.93163,2.19523,1.89616,1.3825,57.04,-0.2572,0.0794,0.3366,693.1326,0.142338,-271.614051,-271.606889,-271.605945,-271.644868,25.586,-1451.354270938,-1461.0800329291,-1469.971835459,-1348.818672829 +gdb_79492,OC1C2C3CC2C13C#N,2.25839,1.92339,1.23595,5.2089,74.29,-0.2781,0.0209,0.299,1003.1635,0.124864,-400.683735,-400.676295,-400.675351,-400.715587,28.729,-1635.2759038201,-1644.828473327,-1653.71839333,-1525.7567580501 +gdb_121678,CCOCC(=O)CC#C,6.99516,0.5816,0.54708,3.574,80.21,-0.2485,-0.0164,0.2321,2010.1422,0.154097,-422.994996,-422.984169,-422.983225,-423.032671,36.925,-1842.1806813361,-1852.2735360921,-1862.94244411,-1716.311161062 +gdb_39995,C1CC11OC2C=CCC12,3.34344,1.49315,1.27542,1.7863,79.63,-0.2229,0.0119,0.2349,1044.2763,0.160474,-385.867584,-385.86025,-385.859305,-385.899451,29.661,-1898.9043573911,-1911.189728593,-1921.858009102,-1769.646288517 +gdb_92586,CC12CCCC1CC2O,2.04398,1.59803,1.449,1.5346,83.89,-0.2484,0.0628,0.3112,1108.3533,0.207071,-388.302727,-388.293955,-388.29301,-388.335653,35.293,-2171.2752663501,-2186.2124905861,-2199.252755115,-2015.9398059631 +gdb_90060,OC1CC23OC(C12)C3=O,4.1708,1.3415,1.23901,1.3785,67.16,-0.2598,-0.0206,0.2392,990.1047,0.111392,-457.645345,-457.638212,-457.637267,-457.676877,28.114,-1486.7809190421,-1495.6369535591,-1503.9332500481,-1383.542510853 +gdb_17001,C1C23CCC12OCC3,3.65666,2.21781,1.98484,1.3166,70.06,-0.2114,0.0823,0.2937,775.362,0.155886,-347.762067,-347.755612,-347.754668,-347.792218,26.506,-1736.5395411861,-1748.4873125461,-1758.563852068,-1615.3317852731 +gdb_81602,CC1C2CC1N2CC#C,4.52356,0.92781,0.88327,1.4595,86.61,-0.2195,0.0493,0.2687,1391.6536,0.169576,-365.893324,-365.884552,-365.883608,-365.926981,34.003,-1902.7855005561,-1915.0570665601,-1926.318970583,-1767.9131086591 +gdb_15540,CC1N=COC1C#C,3.3121,2.01334,1.40637,1.3694,66.87,-0.2543,0.0135,0.2678,872.563,0.118412,-362.640482,-362.632871,-362.631927,-362.673167,27.789,-1511.982307991,-1520.5383932061,-1528.835944713,-1412.112995623 +gdb_83130,CC1C2CCC(=O)C12O,2.07687,1.727,1.35832,2.8015,75.86,-0.2374,-0.0223,0.2152,1056.4781,0.158961,-423.048277,-423.039647,-423.038703,-423.081256,33.147,-1875.6149883651,-1887.0864803941,-1897.755388412,-1746.7986858271 +gdb_102098,CC1CN1C(CO)C=O,2.20582,1.16785,0.96263,4.1912,76.22,-0.2476,-0.0273,0.2203,1324.0546,0.16824,-440.25376,-440.243692,-440.242748,-440.289769,35.772,-1855.610628954,-1867.0676882761,-1878.329592299,-1721.702090881 +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_8962,C(#CC(=O)C#N)C#N,5.51494,0.93067,0.79629,0.6333,67.05,-0.334,-0.1551,0.1789,1243.3275,0.036026,-375.105034,-375.097763,-375.096818,-375.13758,23.569,-1028.407557357,-1030.956498915,-1035.102450878,-974.941280521 +gdb_121852,CCN=C(C)OCCO,3.29173,0.7187,0.62518,2.192,83.23,-0.2472,0.0276,0.2748,1855.5995,0.191319,-441.49222,-441.480855,-441.479911,-441.531298,38.985,-2004.90380518,-2017.3240908171,-2029.77198685,-1859.550130456 +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_77897,CC1C2C(C)C(O)C12O,2.0311,1.50525,1.3588,0.9442,78.65,-0.2453,0.0675,0.3128,1127.1371,0.180635,-424.191353,-424.181506,-424.180562,-424.225143,37.474,-1965.0538461351,-1977.5387651991,-1989.3936652271,-1823.3754916241 +gdb_130610,c1c(=O)cnoc1C#N,3.71877,1.24574,0.93315,1.2119,68.55,-0.2786,-0.1077,0.1709,1111.3217,0.065898,-451.536752,-451.529772,-451.528828,-451.568603,25.179,-1258.447964194,-1263.845169103,-1269.770109081,-1181.791464754 +gdb_29372,Cc1c[nH]c(n1)CC#C,5.78586,0.90822,0.79264,2.7454,81.04,-0.2103,0.0364,0.2468,1415.7845,0.135615,-380.888513,-380.879547,-380.878603,-380.92353,32.576,-1751.505003327,-1760.9885468441,-1770.471462852,-1637.2343594091 +gdb_86016,CC1CC(C)(C=C1)C#N,2.80583,1.15148,1.08957,4.0846,85.02,-0.2629,-0.0031,0.2597,1249.9684,0.170851,-366.050445,-366.041314,-366.04037,-366.084182,34.588,-2001.3803421451,-2013.4266324181,-2024.688536441,-1866.5581509681 +gdb_64512,OC1(C2CN2)C2CCC12,4.10205,1.10353,1.08832,2.4272,79.2,-0.2336,0.0571,0.2907,1206.4737,0.171818,-403.084342,-403.076048,-403.075104,-403.117103,32.623,-1885.975161955,-1898.546049752,-1909.807953775,-1750.284498322 +gdb_90400,CC1(C)C2CC(O)C12O,2.22629,1.51807,1.31918,2.6261,79.24,-0.2296,0.0672,0.2967,1116.4475,0.18035,-424.194636,-424.184973,-424.184029,-424.22801,37.576,-1967.1139581821,-1979.7143389021,-1991.5692389301,-1825.1745599271 +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_9377,CCCCC(C)C#C,4.92337,0.77608,0.69859,0.7563,85.19,-0.2565,0.0588,0.3154,1668.2686,0.197662,-313.050976,-313.040598,-313.039654,-313.08667,37.248,-2053.823151802,-2066.86404384,-2079.312567382,-1909.6077784041 +gdb_132320,OC1=CC(F)=CC(=N)O1,2.07797,1.74341,0.94802,3.0509,67.52,-0.2105,-0.0338,0.1767,1106.3378,0.088542,-497.887921,-497.880612,-497.879668,-497.919767,28.116,-1393.8355409801,-1400.8034009161,-1407.9143329041,-1303.9442492211 +gdb_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_18281,CC1C2CC=CCC12,2.84514,2.07575,1.80508,0.192,78.99,-0.2328,0.0362,0.2689,876.444,0.179279,-311.87601,-311.868507,-311.867562,-311.907455,29.512,-1944.373032022,-1957.4409069471,-1968.70281097,-1810.8623346551 +gdb_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_108104,CCC12OC3CC1C2C3,3.32278,1.39402,1.34725,1.2381,80.73,-0.2266,0.092,0.3185,1083.7079,0.184933,-387.10302,-387.095417,-387.094472,-387.135008,31.008,-2046.2999464011,-2060.19362317,-2072.047895689,-1903.746844344 +gdb_43816,O=C1OC2(CC2)C1C#C,2.0863,1.7526,1.06769,3.8582,71.77,-0.2665,-0.0004,0.2661,1101.5514,0.110594,-420.59588,-420.587792,-420.586848,-420.628746,30.362,-1592.4170391201,-1600.674430051,-1608.971354049,-1490.271751609 +gdb_78405,CC1C2C3CC(=O)C3N12,2.55782,1.73064,1.43318,3.0196,75.69,-0.2287,-0.0354,0.1933,978.8334,0.147292,-401.882347,-401.874567,-401.873623,-401.914488,30.412,-1759.564101414,-1770.6804233491,-1780.756335362,-1636.8553439731 +gdb_49427,O=CN1C2C3CC1CC23,3.51903,1.41872,1.3667,4.1878,76.64,-0.2271,0.0371,0.2642,1001.2675,0.15107,-401.976497,-401.969698,-401.968754,-402.008827,27.236,-1818.644073764,-1830.375982028,-1840.451894041,-1696.053915524 +gdb_96668,CC(=NC)OC1(CC1)C,2.7453,1.08082,0.97101,0.8693,85.46,-0.2389,0.034,0.273,1383.9234,0.190608,-404.345818,-404.335027,-404.334083,-404.38221,38.716,-2049.711085325,-2062.4921886371,-2074.94008467,-1902.927945099 +gdb_37242,C1C2C1C1C2OC11CC1,3.61634,1.49023,1.36985,1.6892,78.21,-0.2258,0.0707,0.2965,1007.767,0.159949,-385.809945,-385.802855,-385.801911,-385.841159,29.585,-1862.7353661401,-1875.1738495381,-1885.842757556,-1733.0675338891 +gdb_42833,O=C1C2CC3NC3C1O2,2.60602,1.86826,1.66765,3.6315,67.37,-0.2459,-0.0115,0.2344,880.0973,0.126385,-437.854575,-437.847983,-437.847038,-437.885388,26.675,-1605.8036886171,-1615.887758247,-1624.777050741,-1495.376537324 +gdb_122686,OCCCC1COCO1,5.18966,0.62945,0.58933,2.49,75.32,-0.2526,0.0786,0.3313,1871.2924,0.182317,-461.354579,-461.344772,-461.343827,-461.390952,34.258,-1930.8037774061,-1943.3131693211,-1955.16744184,-1790.4902549701 +gdb_100425,COC(N)=[NH+]CC([O-])=O,3.22372,0.88134,0.69852,6.451,67.93,-0.2487,0.0239,0.2727,1526.4603,0.134767,-492.328498,-492.318739,-492.317795,-492.364283,34.164,-1617.5719924031,-1626.556038756,-1636.038954764,-1503.015204381 +gdb_25265,N=C1OCC2=NC=CN12,3.4284,1.77716,1.17918,1.1483,70.01,-0.2415,-0.0185,0.223,956.4876,0.104865,-432.917893,-432.911499,-432.910555,-432.948811,24.655,-1485.003813554,-1493.434396969,-1501.138324962,-1387.653322312 +gdb_14683,COC=NCCC#N,11.57745,0.62942,0.62215,5.4204,71.36,-0.2672,0.0024,0.2696,1727.1422,0.128863,-379.929291,-379.920038,-379.919094,-379.96478,30.276,-1544.265763514,-1552.679404186,-1561.569951698,-1439.1623985771 +gdb_27725,C#Cc1c(nc([nH]1)O)O,3.00172,1.31207,0.91299,2.2133,72.62,-0.1872,0.0109,0.1982,1168.0698,0.089065,-452.761046,-452.752878,-452.751934,-452.793472,30.848,-1398.8518479261,-1405.280677631,-1412.391609619,-1309.185204389 +gdb_78566,CC1C2C(=O)C3N1C23C,2.33817,1.82458,1.28413,2.6912,76.19,-0.2307,-0.0038,0.2269,1041.045,0.1468,-401.911782,-401.903611,-401.902667,-401.944216,31.349,-1778.0348288291,-1788.905794745,-1798.981706758,-1655.509931525 +gdb_106667,CC1CC2(CO)CC12C,2.64568,1.17467,0.97096,1.5644,86.83,-0.2422,0.0739,0.316,1342.4214,0.20425,-388.267911,-388.2578,-388.256856,-388.302577,38.128,-2149.4279130061,-2163.524902691,-2176.565794729,-1995.184318279 +gdb_10236,CC(=O)C(C#C)C#C,2.35334,1.99113,1.19855,2.48,69.49,-0.2501,-0.0262,0.224,991.0232,0.102069,-345.344604,-345.335485,-345.334541,-345.379141,31.824,-1475.262991347,-1481.984867755,-1489.689423257,-1383.549413452 +gdb_15747,N=CNC(=O)C1CO1,7.00039,1.0188,0.94467,2.2315,64.06,-0.2642,-0.0348,0.2294,1181.0774,0.107169,-415.863441,-415.855671,-415.854727,-415.896491,26.914,-1366.611063015,-1374.177566537,-1381.882122039,-1273.092141727 +gdb_64764,CC1(CC#N)OCC=C1,3.29126,1.15329,1.07801,5.3399,77.82,-0.2506,-0.0025,0.2481,1181.3994,0.146684,-401.9724,-401.963593,-401.962649,-402.006238,32.495,-1816.073169391,-1826.545039583,-1836.620951596,-1694.429294723 +gdb_105700,OCC1(CCC=O)CO1,3.60844,0.75332,0.68089,2.3142,72.64,-0.2557,-0.0265,0.2292,1629.5846,0.15661,-460.145537,-460.135772,-460.134828,-460.181581,34.484,-1799.9706609421,-1810.729302747,-1821.3982107651,-1672.821649817 +gdb_11030,CC1C=CC2(C)NC12,4.13776,1.7565,1.44831,1.5789,76.55,-0.2263,0.0178,0.2441,936.4632,0.166127,-327.917504,-327.909806,-327.908862,-327.948877,30.28,-1821.8067191241,-1833.8630495411,-1844.532585068,-1694.628215076 +gdb_132068,NC1=C(F)N=CNC1=N,2.42048,1.86649,1.05489,3.1379,71.9,-0.1902,-0.0237,0.1665,1028.5394,0.103129,-474.196654,-474.189275,-474.188331,-474.228262,28.887,-1414.422228743,-1422.234088284,-1429.938016277,-1317.283835543 +gdb_128330,CNc1c(c[nH]n1)C#N,2.26126,1.56792,0.93287,4.0206,75.96,-0.2142,-0.0149,0.1993,1186.7568,0.114965,-413.025369,-413.017,-413.016056,-413.058676,30.069,-1540.175032343,-1548.254838227,-1556.551762225,-1437.586095969 +gdb_64490,CC1(C2CC1C2)N1CC1,3.24835,1.3762,1.19666,1.0705,87.15,-0.2209,0.0898,0.3107,1140.4173,0.194987,-367.119858,-367.111689,-367.110744,-367.152434,33.178,-2044.5950044481,-2059.0220638671,-2071.469332391,-1895.6733135501 +gdb_74208,NC1=CC(=N)OCC=C1,2.44473,1.61238,1.01872,4.6955,83.86,-0.2059,-0.0447,0.1612,1139.1726,0.138281,-418.024788,-418.016903,-418.015959,-418.057067,30.967,-1700.342939539,-1710.504192776,-1719.987108784,-1584.098152307 +gdb_103512,CCC1(O)C=CC2CC12,2.91539,1.29172,1.22711,1.5058,83.26,-0.2382,0.0091,0.2472,1158.1876,0.182595,-387.090991,-387.082259,-387.081314,-387.12391,34.737,-2038.75164064,-2051.936859748,-2063.791132267,-1896.782749462 +gdb_104779,CCC1(CC)CC2OC12,2.22797,1.44132,1.06786,1.8083,84.44,-0.2485,0.0758,0.3243,1250.0647,0.204493,-388.25976,-388.250184,-388.24924,-388.293829,36.76,-2144.3130871471,-2158.7457941471,-2171.786686185,-1989.6948695471 +gdb_42049,C1OC2CCOCCC12,2.86473,1.43152,1.05136,1.6572,77.76,-0.2413,0.0727,0.314,1166.0973,0.185126,-424.21152,-424.203596,-424.202652,-424.244329,30.925,-1977.7088201381,-1991.400439009,-2003.255339037,-1835.4148792981 +gdb_119744,OCCC12COC1CO2,3.57989,0.99366,0.88991,0.9191,71.24,-0.2462,0.0529,0.2991,1335.5372,0.158318,-460.108624,-460.099786,-460.098842,-460.142833,32.226,-1776.8074212251,-1788.147763873,-1798.816671891,-1648.5069310851 +gdb_30104,CC1NC1C1=CN=CN1,3.7022,1.06159,1.05566,4.9498,79.07,-0.2111,0.0289,0.24,1222.4599,0.150156,-398.143102,-398.134993,-398.134049,-398.176422,30.439,-1762.31510087,-1773.2243448351,-1783.300256848,-1639.985986374 +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_45216,O=C1CC2OC3CN1C23,2.94956,2.03591,1.55774,3.6608,67.53,-0.2487,-0.003,0.2457,859.0404,0.126829,-437.873725,-437.867481,-437.866537,-437.904294,25.41,-1617.8204859671,-1628.122928729,-1637.012848732,-1507.240222478 +gdb_77492,CC1C2(O)CC1(O)C2=O,1.95098,1.89715,1.20658,0.7516,68.73,-0.2339,0.0003,0.2343,1059.2276,0.132889,-458.923569,-458.914042,-458.913097,-458.958018,34.225,-1661.0263631441,-1670.1572466031,-1679.639535102,-1546.247436936 +gdb_74468,CC1=NC2(CC2)C(=O)N1,2.90824,1.48844,1.07369,2.7408,76.55,-0.2346,-0.0092,0.2254,1126.0497,0.136584,-418.064141,-418.055962,-418.055017,-418.096769,30.953,-1725.0373012161,-1735.0140668071,-1744.496355306,-1609.011514625 +gdb_30813,CCc1c(nc(o1)N)C,2.26589,1.38523,0.91204,1.6744,80.41,-0.1935,0.0368,0.2304,1315.9599,0.15933,-419.264849,-419.255368,-419.254424,-419.299248,34.706,-1850.6407576741,-1861.577612035,-1872.246520053,-1722.35532775 +gdb_35053,C#CC1C2CCCCN12,2.3717,1.48461,1.43073,1.1759,84.4,-0.218,0.0333,0.2513,1067.2459,0.172561,-365.963104,-365.954975,-365.954031,-365.995483,32.435,-1946.573078576,-1959.2481328671,-1970.51003689,-1810.8987301771 +gdb_107279,CCC12CC1C1COC21,3.252,1.29467,1.13976,1.7585,81.77,-0.2382,0.0675,0.3057,1176.7543,0.183051,-387.033724,-387.025516,-387.024572,-387.066514,32.328,-2002.8160827371,-2016.3301165611,-2028.185016589,-1860.7662428981 +gdb_90481,CC1CC2C(C3CO3)C12,2.6379,1.43636,1.22322,1.6813,82.11,-0.2447,0.0846,0.3293,1132.367,0.182911,-387.032974,-387.024501,-387.023557,-387.066177,32.805,-2002.3454509871,-2015.6931949261,-2027.548094954,-1860.5547723651 +gdb_13909,CC1C(O)C1C(C)=O,3.01496,1.60644,1.48541,3.3146,69.66,-0.2397,-0.0237,0.2161,970.6711,0.151815,-384.953698,-384.944961,-384.944016,-384.986879,31.992,-1720.113865602,-1730.629033915,-1740.704945928,-1600.551438287 +gdb_25890,c1c(nc([nH]1)O)C(=O)N,4.23578,1.09686,0.87125,4.0085,65.62,-0.2184,-0.001,0.2174,1220.137,0.102657,-470.088782,-470.080591,-470.079647,-470.121789,30.111,-1455.562346292,-1462.8646685251,-1470.5685965181,-1359.266697679 +gdb_99074,COC(=O)NC(C)C#C,3.42133,0.82595,0.75279,2.0116,76.35,-0.2542,0.0364,0.2906,1565.2698,0.144624,-439.093328,-439.082716,-439.081772,-439.130703,36.494,-1755.28072498,-1764.619313918,-1774.695225931,-1635.600325973 +gdb_400,CC1(CN1)C#C,5.918,3.08345,2.40985,1.9146,56.0,-0.2444,0.0441,0.2885,564.5299,0.106988,-249.293044,-249.286674,-249.285729,-249.322437,23.611,-1238.333790708,-1245.890881595,-1253.003068601,-1154.908979194 +gdb_122375,OCCOC1C2CC1O2,4.43812,0.84637,0.79276,0.6809,72.58,-0.244,0.0669,0.3109,1463.0087,0.158207,-460.070183,-460.061535,-460.06059,-460.10493,31.865,-1752.6853477561,-1764.144917114,-1774.813197623,-1624.722457458 +gdb_89087,CC1NC1COCC#N,5.79784,0.59506,0.56479,4.937,78.52,-0.2579,0.011,0.2688,1925.9311,0.157865,-419.176824,-419.166887,-419.165943,-419.213253,34.314,-1795.4042779491,-1806.054988206,-1816.723896224,-1668.392691295 +gdb_125499,Cc1nc(n(n1)C=O)C,2.50106,1.46709,0.93544,3.3233,75.11,-0.2694,-0.0558,0.2136,1215.3371,0.123939,-434.125443,-434.116764,-434.11582,-434.159075,30.502,-1614.90068659,-1623.674517428,-1632.564437431,-1505.882293002 +gdb_59956,CC(C)CC(C)C(C)=O,2.74594,0.80943,0.75718,2.5133,89.58,-0.2375,-0.0077,0.2298,1704.43,0.225269,-389.528741,-389.51693,-389.515986,-389.566683,42.279,-2312.7584655621,-2327.5657954351,-2341.792679483,-2147.1996285471 +gdb_39767,C1C2C1C1CC2C11CC1,2.92449,1.78194,1.45815,0.1784,85.55,-0.2446,0.0979,0.3425,987.9559,0.185291,-349.897025,-349.890106,-349.889162,-349.927751,30.225,-2053.712082709,-2068.0356031431,-2079.890503171,-1910.6230879661 +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_75663,CC1C(=O)C2OC12C#C,2.98529,1.29676,1.10374,2.6775,73.93,-0.2461,-0.0402,0.2059,1111.3088,0.109362,-420.565909,-420.557468,-420.556523,-420.598986,31.303,-1573.609966881,-1581.645847135,-1589.9421436241,-1471.597083769 +gdb_132770,Cc1cncc(c1F)C,2.27944,1.79292,1.01614,1.4498,78.73,-0.2524,-0.0146,0.2377,1138.4998,0.13573,-426.050251,-426.041728,-426.040784,-426.083712,30.962,-1768.3655426481,-1778.1270726521,-1787.60998866,-1653.257801724 +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_93416,NC1=CC(=O)OCC1O,3.03323,1.35485,0.96428,6.4458,70.52,-0.2246,-0.0199,0.2047,1149.7929,0.125411,-475.068337,-475.060156,-475.059211,-475.100918,31.309,-1603.265414712,-1612.351745032,-1621.241037526,-1493.691675659 +gdb_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_35741,N#CC1CC2(CN2)CO1,2.83097,1.37663,1.16992,4.8494,71.74,-0.2616,0.0165,0.2781,1087.1457,0.137296,-417.989722,-417.981717,-417.980773,-418.023073,29.695,-1678.338708945,-1688.4246611021,-1697.90757711,-1562.7666113611 +gdb_99542,CCC(C#N)C(N)C#C,2.20623,1.21853,0.83966,4.0531,82.11,-0.2582,0.0201,0.2783,1385.7013,0.157263,-382.044435,-382.033983,-382.033038,-382.080102,37.645,-1849.0048417111,-1859.333012342,-1870.001292851,-1721.7711168711 +gdb_44214,O=C1OC2C1C21COC1,4.19154,1.16094,1.10617,3.4581,65.31,-0.2642,-0.0103,0.2539,1089.4816,0.112346,-457.722655,-457.715411,-457.714467,-457.754951,26.874,-1535.2936398321,-1544.0800208501,-1552.376944848,-1432.5346485191 +gdb_110910,CCC1C2C(CN12)C=O,4.25307,0.86172,0.84287,2.4622,80.32,-0.2416,-0.0273,0.2143,1449.1827,0.17016,-403.109131,-403.100133,-403.099189,-403.143526,33.086,-1901.5304825561,-1913.6596040171,-1924.92150804,-1766.8651686291 +gdb_113197,CCC1NC1(C)C(C)O,3.05837,0.8663,0.85371,0.927,86.16,-0.2388,0.0684,0.3072,1563.4762,0.21505,-405.533743,-405.522558,-405.521614,-405.569977,41.18,-2167.2930942361,-2181.6040644901,-2195.237952533,-2007.039845816 +gdb_121887,CCOCC([NH3+])C([O-])=O,3.85798,0.70714,0.64194,4.8446,72.85,-0.2525,0.0201,0.2726,1765.2492,0.169979,-477.450505,-477.440222,-477.439278,-477.487006,36.051,-1842.3940343961,-1853.7155517741,-1864.977455797,-1708.538207079 +gdb_32569,CCn1c(coc1=O)C,1.96883,1.87785,1.04535,4.9953,73.79,-0.2063,0.0311,0.2374,1157.0423,0.14731,-439.15255,-439.143529,-439.142585,-439.187113,32.59,-1792.443062978,-1802.780018735,-1812.855930748,-1670.998108663 +gdb_73552,CC12CCC=C1COC2,2.69747,1.61067,1.30399,1.5037,83.55,-0.2335,0.0155,0.249,1067.5345,0.184394,-387.105979,-387.097908,-387.096964,-387.138175,32.095,-2048.1567455321,-2061.7567480891,-2073.611648117,-1905.7341653471 +gdb_11565,CCC(C)CC1CC1,5.10925,0.90361,0.81887,0.1312,85.76,-0.2687,0.0884,0.3571,1500.8151,0.222558,-314.26898,-314.259069,-314.258125,-314.304006,36.6,-2190.280003924,-2205.3910481531,-2219.025563705,-2032.2744927421 +gdb_47770,O=C1CNCCC1C#C,2.01471,1.65446,1.22917,2.3149,77.6,-0.2168,-0.0254,0.1914,1092.1305,0.148367,-401.931184,-401.922712,-401.921768,-401.964383,32.23,-1790.209758447,-1800.891844154,-1810.967756167,-1668.164905528 +gdb_88654,OC1CC1C1CC(=O)O1,3.32108,1.15562,1.0312,3.985,68.39,-0.2435,-0.0014,0.2421,1176.485,0.13563,-458.968385,-458.960309,-458.959364,-459.001527,30.625,-1689.1488064881,-1699.1902055061,-1708.672494005,-1573.5497260171 +gdb_124928,CC1=C(C)C(=N)ON=N1,2.32487,1.84861,1.04298,3.0379,77.55,-0.2507,-0.0871,0.1636,1102.2,0.121887,-434.041286,-434.03228,-434.031336,-434.076749,31.744,-1562.0914116771,-1570.6600470721,-1579.5499670751,-1454.2219870681 +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_111962,CN1C=CC(CO)C1=O,3.26916,1.17312,0.91303,2.5396,75.16,-0.2093,-0.0004,0.2089,1270.6606,0.147206,-439.123006,-439.113767,-439.112823,-439.157379,33.019,-1773.903937082,-1784.1040958771,-1794.18000789,-1652.339756057 +gdb_98525,CCC(=O)C12CN(C1)C2,3.74246,1.03012,0.93028,2.2453,79.53,-0.2219,-0.0236,0.1983,1337.7439,0.170424,-403.086868,-403.077885,-403.076941,-403.122918,32.696,-1887.560249689,-1899.698783785,-1910.960687808,-1753.9334631571 +gdb_32511,CCc1c[nH]cc1C=O,1.97433,1.55124,0.92648,4.5988,81.92,-0.222,-0.029,0.1929,1261.1644,0.148504,-402.008471,-401.999768,-401.998824,-402.04217,32.038,-1838.70804653,-1849.2451776581,-1859.321089671,-1716.976948111 +gdb_117847,CCOC(C)(CC)CO,1.6877,1.23498,0.99734,2.138,85.35,-0.2482,0.073,0.3211,1442.3953,0.22586,-426.628302,-426.616715,-426.615771,-426.66496,42.51,-2238.5580363481,-2253.505300728,-2267.732184776,-2071.937454105 +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_55663,CC(=O)OC(C=O)C#N,2.67682,1.02597,0.86719,4.9611,64.7,-0.2908,-0.0608,0.23,1328.7897,0.096674,-473.865175,-473.855531,-473.854587,-473.90186,31.45,-1476.1220511681,-1482.513230333,-1490.217158326,-1382.494570823 +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_121415,OCCC1CCCOC1,3.94263,0.77398,0.68034,0.3973,82.32,-0.2435,0.0772,0.3207,1681.9984,0.207116,-425.432463,-425.422991,-425.422047,-425.467193,35.534,-2116.0099212111,-2130.5072616381,-2143.548153676,-1961.550463388 +gdb_3083,CC1C(C)C1C#C,3.37741,2.26971,1.87259,0.8589,70.45,-0.2372,0.0506,0.2879,784.1515,0.146441,-272.545389,-272.537241,-272.536297,-272.57725,29.875,-1641.096049795,-1651.092895674,-1660.5770667,-1530.344476349 +gdb_59556,CC(O)C1OC2CC12O,2.61502,1.3407,1.04945,0.988,71.25,-0.2356,0.0599,0.2955,1190.4078,0.156626,-460.109195,-460.09989,-460.098946,-460.14311,35.166,-1777.1657288641,-1788.2130248091,-1798.8819328271,-1648.680751078 +gdb_28075,c1c(nc(o1)N)NC=N,5.67373,0.97205,0.83049,2.0619,71.84,-0.1884,0.0182,0.2067,1308.2366,0.114874,-450.165133,-450.157064,-450.15612,-450.197797,30.267,-1491.202347456,-1499.469778531,-1507.766702529,-1387.953899123 +gdb_49165,O=CC1=CC2CC1C2=O,3.10071,1.31408,1.17725,3.8868,75.15,-0.2573,-0.0694,0.1879,1062.3192,0.112711,-420.62833,-420.621109,-420.620165,-420.660368,27.378,-1612.7797061701,-1621.5811474041,-1629.878071402,-1510.114841207 +gdb_70147,CC12CC1C=CCCC2,2.53658,1.47679,1.12635,0.4118,92.12,-0.2222,0.0275,0.2497,1201.296,0.207956,-351.162753,-351.154214,-351.15327,-351.195418,34.608,-2220.1161743471,-2235.2002356891,-2248.241127727,-2064.8729577831 +gdb_117157,CCCC(=O)C(C)CO,3.776,0.66299,0.63374,1.2131,82.88,-0.2388,-0.0089,0.2299,1894.9371,0.20231,-425.451869,-425.44024,-425.439296,-425.490013,40.418,-2128.1873608651,-2141.3311643791,-2154.3720564171,-1975.870218768 +gdb_33470,N#CC1(CO1)C1CCC1,2.81775,1.29193,1.00713,3.9231,76.38,-0.2958,0.0054,0.3013,1199.0723,0.147587,-401.926524,-401.91811,-401.917166,-401.960039,31.224,-1787.285566507,-1798.004047736,-1808.079959749,-1665.439006432 +gdb_99383,CNC(=O)NCCC=O,5.57054,0.59993,0.57768,4.5591,75.43,-0.2407,-0.021,0.2197,1906.8013,0.15744,-456.38959,-456.378808,-456.377864,-456.427399,36.094,-1792.24100508,-1802.360842723,-1813.029750741,-1665.839357174 +gdb_84509,CC1C=CC23CC12CC3,2.8403,1.64076,1.37253,0.3173,86.86,-0.2138,0.0181,0.2319,1047.8984,0.184263,-349.927164,-349.919437,-349.918493,-349.958764,31.956,-2072.62457646,-2086.4410696221,-2098.29596965,-1930.084024583 +gdb_49981,O=CN1CC11C2CC1O2,4.22077,1.14416,1.04374,2.4184,71.47,-0.2569,-0.0055,0.2514,1135.5449,0.123342,-437.790453,-437.782956,-437.782012,-437.8228,28.28,-1565.5665565191,-1575.082730504,-1583.972650507,-1456.102004032 +gdb_90152,CC1CC23CCCC12N3,2.74593,1.55951,1.35589,1.5038,84.92,-0.222,0.0829,0.305,1081.2007,0.196867,-367.18402,-367.176137,-367.175193,-367.215836,32.596,-2084.857236906,-2099.4637638991,-2111.911659932,-1935.4586391681 +gdb_51075,O=CCC12CC(C1)C2=O,2.98214,1.17355,1.02381,3.4733,73.43,-0.2488,-0.0281,0.2207,1190.972,0.134745,-421.802907,-421.794662,-421.793717,-421.836861,30.071,-1721.9857249491,-1731.9217024551,-1741.403990954,-1607.1522054581 +gdb_43052,O=C1C2OC3C2CCC13,2.39633,2.21663,1.62646,3.3792,69.83,-0.228,-0.0194,0.2086,876.7635,0.138902,-421.825019,-421.818636,-421.817692,-421.855687,26.257,-1735.8612039571,-1746.9656032211,-1756.4485192291,-1618.965689892 +gdb_70573,CC12CN1CCC1NC21,2.44885,1.80569,1.31564,1.9336,81.81,-0.2176,0.0691,0.2867,1053.3308,0.185132,-383.23004,-383.222212,-383.221268,-383.261753,32.211,-1965.131029742,-1978.8828894771,-1990.737789505,-1822.045172544 +gdb_68914,CC12CC1(C)OC=NC2,2.33683,1.85304,1.26388,2.2586,79.17,-0.2377,0.0303,0.268,1061.1033,0.171066,-403.157753,-403.149178,-403.148234,-403.190396,33.395,-1932.0412251541,-1944.4357829221,-1955.697686945,-1796.2765154591 +gdb_79070,CC1N2C3C=CC1(O)C23,2.1921,2.01802,1.71265,2.1986,75.22,-0.2264,-0.0053,0.2211,920.777,0.147739,-401.900822,-401.893268,-401.892324,-401.932161,30.912,-1771.157330189,-1782.415469158,-1792.491381171,-1647.94531053 +gdb_57563,CC(C)(C)COCC=O,3.91138,0.64225,0.63336,2.7599,83.68,-0.257,-0.028,0.2291,1874.2749,0.20065,-425.435637,-425.424128,-425.423184,-425.473295,40.417,-2118.0016347771,-2131.2207393711,-2144.261631409,-1965.3795233061 +gdb_34666,C1C=C(COCO1)C#N,3.43971,1.17717,0.9084,3.7415,74.04,-0.2722,-0.0511,0.2211,1215.3936,0.125541,-437.889342,-437.8814,-437.880456,-437.922477,28.933,-1627.62029402,-1636.8572265,-1645.747146503,-1518.650218625 +gdb_45067,O=C1CC2CC2C1C#N,2.49226,1.67509,1.14493,5.7227,72.23,-0.2661,-0.0427,0.2233,1048.0308,0.125123,-400.77958,-400.771975,-400.771031,-400.81214,28.812,-1695.4195039251,-1704.868534447,-1713.75845445,-1586.3446345271 +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_27142,c1coc(c1O)OC=O,3.26697,1.1808,0.90303,2.5702,62.13,-0.2217,-0.0164,0.2053,1191.439,0.088086,-493.73056,-493.72265,-493.721706,-493.763996,28.123,-1403.9208656281,-1410.511592655,-1417.622524643,-1314.9921726751 +gdb_67692,CC12C3COC1C(=O)N23,2.33816,1.96971,1.50219,4.1883,68.24,-0.2381,-0.0128,0.2253,931.5768,0.124677,-437.864937,-437.857587,-437.856643,-437.896662,28.161,-1612.3059368751,-1621.9143546831,-1630.8042746861,-1502.45107379 +gdb_11989,CC1(O)C2OC2C1O,2.74877,2.16613,1.81647,0.8328,59.51,-0.2417,0.0666,0.3083,806.5434,0.128334,-420.830623,-420.822794,-420.821849,-420.862212,30.016,-1506.5499625781,-1515.857176066,-1524.747096069,-1399.1034790351 +gdb_93615,CN1CCC(C#C)C1=O,2.5253,1.39469,1.12585,3.7281,78.93,-0.238,0.0207,0.2587,1152.7077,0.147682,-401.962457,-401.953465,-401.952521,-401.996369,32.813,-1809.833847404,-1820.1896284311,-1830.265540444,-1688.2364084021 +gdb_53464,CC#CCC(=O)C#CC,7.35822,0.53751,0.50561,3.1549,90.34,-0.2442,-0.0467,0.1976,2168.3962,0.13113,-384.660397,-384.649114,-384.64817,-384.701795,36.084,-1769.235270122,-1777.2655027951,-1786.748418803,-1659.3289512991 +gdb_116460,COC1CCCCC1O,2.55634,1.25428,0.99746,1.6554,82.06,-0.242,0.0678,0.3098,1304.8129,0.20639,-425.435261,-425.425682,-425.424738,-425.46949,36.324,-2117.7656913931,-2132.195888357,-2145.236780395,-1962.991851561 +gdb_104782,CCC1(CC2CC12)OC,2.3307,1.40788,1.14321,1.001,85.25,-0.2449,0.0872,0.3321,1225.5756,0.204618,-388.253916,-388.244338,-388.243394,-388.287897,36.755,-2140.6459245511,-2155.0773765331,-2168.118268571,-1985.9724861591 +gdb_47172,C1CN2C1=CCOC2=O,2.51089,2.01242,1.16493,4.6461,71.81,-0.2241,0.0022,0.2263,1007.2308,0.126522,-437.916369,-437.909181,-437.908236,-437.948132,27.406,-1644.579979763,-1654.290054029,-1663.179346523,-1534.74896202 +gdb_131115,OC(C#N)C1=CON=N1,3.39327,1.11536,1.04119,3.7991,60.38,-0.3024,-0.0665,0.2359,1119.6223,0.07694,-468.774159,-468.766433,-468.765488,-468.807579,26.946,-1258.476202099,-1264.293210529,-1270.810519003,-1175.810676475 +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_105117,OCC1(CO1)C1CCO1,3.25944,1.18554,0.99828,2.7024,70.66,-0.2505,0.0683,0.3188,1221.3395,0.158776,-460.113524,-460.104758,-460.103814,-460.147542,32.322,-1779.8822153251,-1791.267738621,-1801.9366466391,-1651.461870966 +gdb_10228,CCCC(CO)OC,2.70088,1.17451,0.91679,2.117,75.17,-0.2492,0.0741,0.3233,1363.3704,0.198118,-387.334314,-387.323928,-387.322983,-387.370234,36.409,-1958.2685913181,-1971.3032082661,-1983.7511042991,-1813.68298761 +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_80384,CC12C(O)C1CC2(C)O,2.13856,1.61662,1.36724,1.5101,78.68,-0.2352,0.0723,0.3076,1088.9369,0.18014,-424.199207,-424.189536,-424.188592,-424.232513,37.717,-1969.9823018211,-1982.577662469,-1994.432562497,-1828.000232954 +gdb_98781,OCC(=O)C1OC2CC12,4.02249,0.99895,0.99349,3.5324,68.65,-0.2533,-0.0356,0.2177,1244.4796,0.13422,-458.919432,-458.911075,-458.910131,-458.953215,30.798,-1658.430358411,-1668.2954274,-1677.778343408,-1543.233511209 +gdb_129604,C#CCc1cn[nH]c1N,3.29599,1.24655,0.95808,2.8273,76.31,-0.2005,0.0372,0.2378,1184.1403,0.125318,-396.91241,-396.903801,-396.902856,-396.945798,32.158,-1617.8964145561,-1626.714798533,-1635.604091027,-1508.9809324441 +gdb_112981,OCC1CC(C1)N1CC1,4.68382,0.76678,0.72058,2.1441,83.94,-0.229,0.0766,0.3056,1626.4821,0.193875,-404.296769,-404.287355,-404.28641,-404.331658,35.094,-2018.9323963841,-2032.5775795891,-2045.024848113,-1871.206110131 +gdb_102569,CCC(CO)C1CN1C,2.05968,1.17268,0.86433,2.2114,86.46,-0.2124,0.0742,0.2866,1468.858,0.21538,-405.51101,-405.499977,-405.499033,-405.547495,39.943,-2153.0279321391,-2167.434283761,-2181.068171804,-1992.9321884781 +gdb_55000,CC(=O)C1CC1C(N)=O,2.75799,1.11801,1.01056,3.8318,74.59,-0.2398,-0.0373,0.2025,1258.2602,0.146655,-439.134439,-439.12517,-439.124225,-439.169124,33.979,-1781.0782474791,-1791.2595810041,-1801.334865508,-1659.7098492621 +gdb_127225,Cc1cn(nc1C#C)C,2.89713,1.30185,0.90851,2.8657,86.64,-0.2204,-0.0022,0.2183,1268.3534,0.135019,-380.87012,-380.860773,-380.859829,-380.905117,33.063,-1739.96323029,-1749.2076928781,-1758.690608886,-1625.6800361921 +gdb_116946,COCC#CCC(=O)N,5.88335,0.49671,0.48223,2.4975,79.53,-0.2405,0.0259,0.2664,2272.1873,0.1444,-439.071864,-439.060859,-439.059915,-439.111637,36.439,-1741.8118718041,-1750.903849705,-1760.979761718,-1623.6362393791 +gdb_60163,CC(C)OC1CN(C1)C,4.05102,0.77332,0.7379,1.5041,88.16,-0.206,0.0819,0.2879,1704.474,0.214994,-405.5205,-405.509913,-405.508969,-405.556678,38.7,-2158.9829925491,-2173.669213185,-2187.303101228,-1998.694603625 +gdb_115836,OCC1COC2(CC2)C1,4.20755,0.96402,0.90637,1.6664,78.83,-0.2306,0.0764,0.307,1359.9539,0.182893,-424.211441,-424.20255,-424.201605,-424.245547,33.943,-1977.659246927,-1990.744064595,-2002.598337114,-1836.17918526 +gdb_64239,CC1(C)OCC1NC=O,2.61507,1.09116,1.01362,2.7535,76.7,-0.251,0.0212,0.2721,1292.9349,0.169152,-440.302432,-440.292605,-440.291661,-440.338114,35.486,-1886.1527470021,-1897.761035993,-1909.022940016,-1752.0390134861 +gdb_52388,C(CNC=O)C(=O)C=O,3.08655,0.78175,0.69599,3.6546,67.24,-0.252,-0.0981,0.1539,1578.303,0.121329,-475.063544,-475.05368,-475.052736,-475.100453,32.677,-1600.257764075,-1608.287996748,-1617.177916751,-1493.3998839741 +gdb_10890,CC12CN1C(=O)C2O,3.07752,2.04255,1.56881,2.9617,61.41,-0.2392,-0.0179,0.2213,843.6081,0.117387,-399.776583,-399.76877,-399.767826,-399.808557,28.487,-1460.711057637,-1469.1397585251,-1477.437310032,-1360.139562698 +gdb_28209,Cc1cc2c(o1)NCC2,4.61976,1.21109,0.98088,1.1974,81.43,-0.1686,0.0394,0.208,1210.0173,0.150142,-401.975794,-401.967964,-401.967019,-402.008105,29.841,-1818.202934937,-1829.2878814221,-1839.363165926,-1695.6008540261 +gdb_33770,N#CC12CC(N1)C=CC2,3.61831,1.43505,1.22299,3.8542,76.93,-0.2482,-0.0126,0.2356,1020.5193,0.138837,-380.860846,-380.853771,-380.852827,-380.89208,28.584,-1734.143711824,-1744.81387486,-1754.296790868,-1617.4992013591 +gdb_115291,CCC1CCC(C)=C1C,2.71702,1.104,0.82878,0.1892,96.99,-0.2144,0.0389,0.2533,1508.973,0.228367,-352.394386,-352.383909,-352.382965,-352.429537,39.246,-2365.12534663,-2380.7704010181,-2394.997285066,-2198.071155668 +gdb_58961,CC(C)C12CCC1OC2,2.5514,1.3499,1.16774,1.8795,84.32,-0.2377,0.064,0.3016,1207.0713,0.205191,-388.264914,-388.255571,-388.254627,-388.298972,35.772,-2147.547268533,-2162.1261851301,-2175.167077168,-1992.9221483341 +gdb_116109,OCC1CC(=O)OCO1,3.66403,1.05912,0.85258,2.3812,64.88,-0.2689,0.0003,0.2692,1289.2506,0.136399,-496.130263,-496.121895,-496.120951,-496.163868,30.556,-1654.0528556271,-1663.910394508,-1673.393310516,-1538.4882881511 +gdb_43865,O=C1CC2(CC2C#C)O1,3.90232,1.04798,0.92446,3.5498,72.83,-0.259,0.0038,0.2627,1231.2234,0.1106,-420.601336,-420.5933,-420.592355,-420.634184,30.359,-1595.8407282241,-1604.130749623,-1612.427046112,-1493.6841455511 +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_25303,c1c(nco1)C(=O)C=O,4.59358,1.05803,0.85996,4.9417,62.81,-0.2493,-0.1042,0.1452,1205.0918,0.077112,-472.658863,-472.651372,-472.650428,-472.692141,25.597,-1347.0020342741,-1352.967134828,-1359.485070811,-1264.607592538 +gdb_58730,CC(C)C12C3CC1CC23,2.90181,1.33763,1.196,0.4728,88.96,-0.2334,0.0831,0.3166,1191.0216,0.206466,-351.115719,-351.107023,-351.106079,-351.148915,34.539,-2190.6019160411,-2205.5874584701,-2218.628350508,-2035.691906756 +gdb_87928,CC1OC11CNC(=O)C1,4.29476,1.03496,0.92885,4.1962,72.69,-0.2426,0.0321,0.2747,1273.1706,0.147479,-439.119076,-439.110509,-439.109564,-439.152796,31.855,-1771.4378267121,-1782.059671555,-1792.134956059,-1649.46388231 +gdb_105892,CC1C2C3CC2C13CO,2.25637,1.74431,1.20879,1.3935,83.23,-0.2623,0.0703,0.3326,1109.8969,0.182151,-387.012722,-387.004095,-387.003151,-387.045773,33.481,-1989.6371387191,-2002.8882462721,-2014.7431463,-1847.7510787291 +gdb_65267,CC1(CO1)C1CCCC1,3.05672,1.16521,1.00016,1.6727,84.63,-0.2585,0.0812,0.3396,1304.9516,0.20668,-388.293771,-388.284653,-388.283709,-388.328062,34.957,-2165.655295746,-2180.375401868,-2193.416293906,-2011.176385144 +gdb_99737,CC(C)C(CO)C(C)=O,1.71128,1.3397,1.03712,1.7175,81.95,-0.2386,-0.0137,0.225,1346.9657,0.202299,-425.448105,-425.436671,-425.435727,-425.484887,40.893,-2125.8254169891,-2139.0915847581,-2152.132476796,-1972.6536076341 +gdb_26781,Cc1c(oc(n1)C#C)N,3.59822,1.1635,0.88493,3.1251,84.3,-0.1957,-0.0217,0.174,1259.3618,0.111349,-416.812599,-416.803682,-416.802738,-416.846388,32.25,-1567.535052252,-1575.271610713,-1583.568534711,-1465.608765382 +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_38311,C1C2OC1C1CCC2C1,2.76253,1.86716,1.84123,1.5661,79.01,-0.2362,0.0754,0.3116,904.4214,0.188377,-387.074282,-387.068165,-387.067221,-387.104235,27.83,-2028.266592759,-2043.0927479021,-2054.94764793,-1884.436509887 +gdb_80775,OC1C2CN(CC=O)C12,3.56814,0.99275,0.90476,4.0982,73.11,-0.2191,-0.0185,0.2006,1305.4352,0.145891,-439.028905,-439.020192,-439.019248,-439.063057,31.964,-1714.8547126731,-1725.3849412021,-1735.460853215,-1593.151852159 +gdb_101481,CCC(O)C1COCO1,4.00012,0.90147,0.87839,0.7647,74.56,-0.2555,0.0768,0.3323,1429.192,0.182408,-461.36381,-461.354289,-461.353345,-461.398788,34.558,-1936.5963129851,-1949.2851724741,-1961.140072502,-1795.4074154941 +gdb_51005,O=CCC1(CO1)C1CN1,3.86666,0.97084,0.86733,2.0165,71.99,-0.2544,-0.0316,0.2229,1334.2418,0.145814,-439.03766,-439.028646,-439.027702,-439.072601,32.18,-1720.3485539681,-1730.689902288,-1740.765814301,-1599.140798055 +gdb_87409,CC1CC11C2C3CC1C23,3.29423,1.37318,1.30004,0.2676,86.26,-0.2331,0.098,0.3311,1099.791,0.183378,-349.888727,-349.88098,-349.880036,-349.920625,31.768,-2048.5050130271,-2062.3089560091,-2074.163856037,-1906.151458832 +gdb_52269,N=C1OCC1CNC=O,3.86113,0.89718,0.75703,3.0514,71.54,-0.2515,0.0095,0.261,1433.6052,0.136921,-455.16756,-455.158928,-455.157984,-455.202259,30.566,-1653.257801724,-1662.949678229,-1672.432594237,-1538.2755626 +gdb_97883,CCC#CCC(=O)CC,4.50707,0.58118,0.52868,2.1616,89.16,-0.2377,-0.0094,0.2284,2161.4619,0.178578,-387.095411,-387.08392,-387.082976,-387.136408,38.613,-2041.5252304201,-2052.9791521971,-2064.834052225,-1904.6253569441 +gdb_63148,CC1(C)C2CCC2C1=O,2.28502,1.61373,1.31247,2.7554,82.29,-0.2296,-0.0162,0.2135,1102.1284,0.181571,-387.092067,-387.082971,-387.082027,-387.125911,34.566,-2039.4268403241,-2052.3836461561,-2064.238546184,-1898.038394971 +gdb_15176,COCC#CC1CO1,8.55301,0.67522,0.65396,1.8244,72.89,-0.2553,0.0146,0.2699,1697.1419,0.127981,-383.664021,-383.655046,-383.654102,-383.699606,29.814,-1538.681560923,-1547.270276606,-1556.160824118,-1433.9986270161 +gdb_77186,OC1C(OC1=N)C1CN1,3.07985,1.19717,0.98593,1.0659,69.88,-0.2549,0.0061,0.2611,1206.3959,0.135988,-455.102696,-455.094092,-455.093148,-455.136614,31.161,-1612.555057948,-1622.264504705,-1631.747420713,-1497.082734295 +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_88657,CC1CC(C1)C1CN1C,3.57138,0.87852,0.79959,1.2753,90.59,-0.219,0.082,0.301,1564.5182,0.217166,-368.372977,-368.363215,-368.362271,-368.408053,36.898,-2203.0868351051,-2218.2913781751,-2231.925266218,-2042.3629549351 +gdb_25540,c1c(oc(=O)[nH]1)CC=O,4.50341,0.88908,0.80052,3.8239,65.88,-0.2228,-0.0361,0.1868,1351.8626,0.100032,-473.884853,-473.876653,-473.875708,-473.919144,28.715,-1488.4701732701,-1495.7674754311,-1503.470775915,-1393.340436379 +gdb_80806,CC1N2CC1(C#C)C2C,1.96294,1.62141,1.1927,1.1957,86.71,-0.2349,0.0377,0.2726,1166.0027,0.169718,-365.904828,-365.895689,-365.894745,-365.938349,35.105,-1910.004364092,-1922.0456342931,-1933.307538316,-1775.046630971 +gdb_37938,C1C2C3COC=NC1C23,2.82434,1.95858,1.44069,2.2841,74.92,-0.2317,0.0188,0.2505,926.1004,0.151503,-401.917617,-401.911005,-401.910061,-401.948356,27.272,-1781.6963438441,-1793.545596291,-1803.621508304,-1658.107818785 +gdb_8170,OC12CC(C1)OC2=N,3.01058,2.69311,1.82197,2.1344,61.88,-0.2638,0.0232,0.2871,742.8111,0.120503,-399.792779,-399.786514,-399.78557,-399.822793,25.542,-1470.8741934011,-1480.274278221,-1488.571829728,-1369.072780822 +gdb_17404,CC1NC11CC2OC12,4.37785,1.53392,1.49899,1.0549,68.49,-0.2408,0.0749,0.3158,917.2351,0.141769,-363.792541,-363.785265,-363.78432,-363.823909,28.047,-1607.0580791081,-1617.601485326,-1627.084401334,-1492.991375615 +gdb_126882,CCN=C1NN=NC=C1,4.0996,1.06472,0.90692,1.2716,81.98,-0.2281,-0.0706,0.1575,1288.1376,0.137215,-414.16427,-414.156095,-414.155151,-414.19753,30.23,-1626.994040038,-1636.972688156,-1646.455604164,-1511.004648969 +gdb_73336,CC12CCC3C(N13)C2=O,2.40992,1.90708,1.55422,2.754,75.15,-0.2382,-0.0141,0.2241,947.5832,0.148796,-401.94884,-401.941299,-401.940355,-401.980566,29.642,-1801.2890573511,-1812.5553539371,-1822.63126595,-1678.3198836751 +gdb_2433,CC12CN3CC1C23,5.50195,2.77682,2.39851,1.8309,63.72,-0.2193,0.0852,0.3045,626.1898,0.138143,-288.564752,-288.558908,-288.557964,-288.593906,23.403,-1504.642335218,-1515.19578158,-1524.086956601,-1398.569468876 +gdb_77121,OC1C(CC11CC1)C=O,3.10482,1.14027,0.96954,1.5003,77.35,-0.2447,-0.0242,0.2204,1255.3006,0.157416,-423.00637,-422.99728,-422.996336,-423.040818,33.537,-1849.3179687021,-1860.5008065911,-1871.169714609,-1721.423476885 +gdb_43443,N=C1CC2(CN2)C(=O)O1,3.01664,1.4893,1.08261,3.5103,67.79,-0.2698,-0.0213,0.2485,1067.9516,0.113626,-453.969106,-453.961616,-453.960671,-454.001842,28.036,-1529.068750552,-1537.700136847,-1545.996433336,-1426.225673033 +gdb_22725,OCC12CC(=NO)C1O2,4.54893,0.90214,0.82071,1.2278,70.17,-0.2516,-0.0051,0.2466,1361.5462,0.122224,-474.926136,-474.917504,-474.91656,-474.959864,31.864,-1514.033007403,-1522.836331164,-1531.726251167,-1405.179021173 +gdb_119484,CCCC12CC1C1OC21,3.95784,0.929,0.86684,1.8976,82.04,-0.225,0.0656,0.2906,1435.8363,0.181365,-387.016607,-387.007851,-387.006906,-387.050443,33.752,-1992.0750111841,-2005.2451700761,-2017.099442595,-1850.681545759 +gdb_68839,OC12CC1(O)C1(CC1)C2,2.74503,1.43249,1.21885,1.3105,76.43,-0.2256,0.0667,0.2923,1096.0683,0.157754,-422.97154,-422.962865,-422.961921,-423.004237,34.253,-1827.4618302321,-1838.9050843561,-1849.573992374,-1698.468570156 +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_77506,CC1C2(O)CC1(O)C2O,1.90447,1.73837,1.29299,1.6909,71.34,-0.2416,0.0596,0.3012,1082.5272,0.156954,-460.108035,-460.098586,-460.097642,-460.141443,36.181,-1776.437818424,-1787.394753073,-1798.063661091,-1647.6346935751 +gdb_51983,C(C=O)NC(=N)NC=O,3.79845,0.85643,0.73238,4.9378,70.11,-0.2313,-0.0252,0.2061,1468.1034,0.123099,-471.244123,-471.234709,-471.233765,-471.279768,32.627,-1552.697601947,-1561.009586161,-1569.899506164,-1444.686360304 +gdb_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_63635,CC1(O)CC1C1(O)CC1,2.86709,1.11481,1.03516,1.1727,79.69,-0.2438,0.067,0.3109,1279.5074,0.179932,-424.192052,-424.182341,-424.181396,-424.226246,37.811,-1965.4924749261,-1978.0627352141,-1989.917007733,-1824.067634051 +gdb_126997,CCOc1c([nH]nn1)O,3.37306,1.0801,0.82658,3.1565,68.42,-0.2056,0.0107,0.2162,1346.4192,0.124014,-471.189321,-471.180451,-471.179507,-471.223852,31.383,-1518.3088537291,-1526.9622028391,-1535.8521228421,-1409.59856706 +gdb_108785,CC1(CCC(=C1)CO)C,2.76537,1.03269,0.9114,1.5526,88.74,-0.2242,0.0351,0.2593,1428.7758,0.20449,-388.309487,-388.299326,-388.298382,-388.344368,38.223,-2175.5172271901,-2189.5828414251,-2202.623733463,-2021.408546898 +gdb_24634,C1OC11CN2C=NC=C12,4.51517,1.31948,1.10431,3.6501,73.22,-0.2259,0.0227,0.2485,1052.32,0.114793,-416.776311,-416.769555,-416.76861,-416.807721,25.847,-1544.7640056601,-1553.85661107,-1562.152907559,-1441.3448748791 +gdb_5497,C#Cc1cocc1N,3.65681,1.91053,1.25665,1.5644,68.85,-0.2025,-0.0046,0.198,891.952,0.095766,-361.452656,-361.445437,-361.444493,-361.483816,27.488,-1394.462422471,-1401.487385726,-1408.598945223,-1307.00712065 +gdb_6851,CC1(CCCC=C1)C,3.14572,1.7127,1.50035,0.2377,83.58,-0.2357,0.032,0.2677,994.795,0.201514,-313.099667,-313.091434,-313.09049,-313.131493,33.025,-2084.377192521,-2098.7640913641,-2111.212614906,-1937.734614311 +gdb_66916,CC12C3N1CC3(O)C2=O,2.70051,1.78577,1.29994,3.2561,69.2,-0.231,-0.008,0.223,980.816,0.12288,-437.834537,-437.826562,-437.825618,-437.866656,30.535,-1593.2296632751,-1602.4458879581,-1611.335807961,-1483.622038736 +gdb_11200,C1C(=O)OC(=N1)C=O,6.50771,1.36652,1.13731,0.7636,53.54,-0.2851,-0.1017,0.1834,935.5491,0.071329,-434.582126,-434.575484,-434.57454,-434.613476,22.996,-1202.6969270891,-1208.3056025311,-1214.2311700181,-1128.219766406 +gdb_80992,CC1C2CC1(C)CC2=O,2.62059,1.48737,1.1854,3.2851,82.58,-0.2296,-0.0018,0.2278,1133.309,0.182712,-387.11168,-387.103188,-387.102244,-387.144162,33.85,-2051.734174341,-2065.0699956091,-2076.924895637,-1909.4910617301 +gdb_131051,c1cnoc1CNC=O,4.51897,0.90593,0.82829,0.7199,68.65,-0.2611,-0.0224,0.2387,1340.7365,0.113596,-453.962142,-453.954064,-453.95312,-453.997295,28.059,-1524.698777876,-1532.961188879,-1541.258112877,-1423.3723896101 +gdb_9569,CC1(OC1C#C)C#N,4.73142,1.32083,1.22134,3.9593,66.33,-0.285,-0.019,0.2661,975.9101,0.092545,-361.41715,-361.409091,-361.408147,-361.449465,28.791,-1372.182087917,-1378.679943612,-1385.791503109,-1285.451558991 +gdb_48570,O=CC12CC(C1)(C2)C#N,5.4845,0.9296,0.91164,2.6962,76.38,-0.268,-0.0493,0.2186,1255.7279,0.124409,-400.722232,-400.714349,-400.713405,-400.75515,29.182,-1659.4331177931,-1668.7077008131,-1677.597620816,-1550.582896617 +gdb_94684,CC1OCC2(C)CC12O,2.46542,1.61456,1.19895,1.368,78.49,-0.2496,0.0688,0.3184,1121.8687,0.1813,-424.227118,-424.217839,-424.216895,-424.260297,35.909,-1987.4967055201,-2000.3380496961,-2012.192949724,-1845.43494301 +gdb_36281,C#CCC1C2OC1C=C2,4.28555,1.07264,1.00943,1.6919,77.43,-0.2396,-0.0036,0.2361,1199.853,0.13537,-384.601605,-384.593947,-384.593003,-384.634035,30.196,-1732.3427609941,-1742.6477137921,-1752.1306298,-1616.808941459 +gdb_120257,CC1C2OC2C1CCO,3.0519,0.97643,0.85565,2.9656,78.19,-0.2493,0.0768,0.3261,1413.0423,0.181122,-424.180333,-424.170812,-424.169868,-424.215112,35.134,-1958.1386969551,-1970.828183953,-1982.683083981,-1817.080948845 +gdb_125452,Cc1[nH]nc(n1)NC=O,5.86158,0.94727,0.81963,4.4872,71.18,-0.232,0.0003,0.2323,1338.2622,0.114043,-450.185327,-450.176857,-450.175912,-450.220316,29.218,-1503.874264202,-1511.890064168,-1520.186360657,-1402.084774294 +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_11697,O=CC12CC1C(=O)C2,4.24969,1.55862,1.31823,3.2371,64.51,-0.2576,-0.0494,0.2082,903.7291,0.106066,-382.542272,-382.535288,-382.534344,-382.573721,25.824,-1462.6255875961,-1470.6865682101,-1478.391123712,-1368.718238237 +gdb_114119,CCC1CC2(CC)CC12,3.75826,0.86048,0.78914,0.2713,93.51,-0.2403,0.0871,0.3274,1617.4612,0.22861,-352.342268,-352.332243,-352.331299,-352.377194,38.242,-2332.420832568,-2348.3495210241,-2362.576405072,-2165.225452081 +gdb_94122,OC1COC(C1)OC=N,4.9821,0.86968,0.81953,2.7036,70.58,-0.265,0.0235,0.2885,1404.3535,0.147518,-476.223298,-476.214386,-476.213442,-476.258352,31.811,-1700.1622169471,-1710.566943676,-1720.642855689,-1578.769345879 +gdb_30653,CCC(O)C1=CC=CN1,4.01389,0.97649,0.81209,0.7952,82.35,-0.2004,0.0382,0.2386,1432.3644,0.171895,-403.190149,-403.181015,-403.180071,-403.2244,34.435,-1952.3700067181,-1964.413786955,-1975.675690978,-1817.614331495 +gdb_2842,OCC1NC1C#N,5.19913,1.72171,1.44658,4.2226,54.85,-0.2722,0.008,0.2802,809.1143,0.102319,-340.61,-340.602997,-340.602053,-340.641454,24.534,-1248.098458257,-1255.2577084381,-1262.369895444,-1162.961174682 +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_41225,C1OC2C11NC22COC12,3.21195,1.87238,1.51736,1.5037,71.71,-0.1988,-0.0284,0.1704,873.5296,0.126842,-437.810987,-437.804477,-437.803533,-437.841494,26.922,-1578.4518263251,-1588.5873516931,-1597.477271696,-1467.8326572781 +gdb_29099,NC1=CNC(=O)C(=N)O1,3.10994,1.47355,1.00183,6.5641,70.74,-0.1984,-0.0363,0.1621,1093.0154,0.101986,-470.040158,-470.032188,-470.031243,-470.072867,29.876,-1425.0503486761,-1432.491350398,-1440.194650882,-1328.567702381 +gdb_16254,OC1COCC11CC1,3.03236,2.07121,1.54219,1.2874,67.13,-0.2464,0.0812,0.3276,876.2324,0.154783,-384.923933,-384.916471,-384.915526,-384.95587,28.774,-1701.436060217,-1712.751302505,-1722.827214518,-1581.093011706 +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_23265,CC1C2CC2CC1=NO,2.47706,1.4784,1.05915,0.7458,81.46,-0.2403,0.0113,0.2516,1178.4601,0.171327,-403.117277,-403.108733,-403.107789,-403.150238,33.476,-1906.6421708701,-1919.0561814171,-1930.31808544,-1771.0770090371 +gdb_77555,CN1C2(C)CC1(C2)C=O,3.02928,1.34719,1.11821,3.3559,81.66,-0.2192,-0.0302,0.189,1156.452,0.168654,-403.086898,-403.077757,-403.076812,-403.120441,34.518,-1887.5790749591,-1899.6184626331,-1910.879739147,-1752.3791233641 +gdb_124259,CC(=O)c1cc(no1)O,4.49861,1.04754,0.85415,1.3169,67.34,-0.2671,-0.073,0.1941,1261.0641,0.099742,-473.8412,-473.833084,-473.832139,-473.874473,29.173,-1461.0775228931,-1468.42753581,-1476.130836294,-1365.3089818401 +gdb_6846,CC1(CCC=CC1)C,3.12035,1.7841,1.54569,0.1441,82.47,-0.2352,0.0332,0.2684,969.7418,0.201366,-313.099736,-313.091536,-313.090592,-313.131387,33.036,-2084.420490642,-2098.8280972821,-2111.276620824,-1937.6680983571 +gdb_118132,COCC(C)C1CC1O,3.2776,0.78536,0.71139,2.0794,83.48,-0.2476,0.0788,0.3264,1690.0516,0.203235,-425.39799,-425.387146,-425.386201,-425.434421,39.074,-2094.3778034541,-2108.014201533,-2121.054466062,-1940.98573844 +gdb_132466,OC1=CC=C(F)OC1=N,3.30155,1.38838,0.97737,1.2467,67.32,-0.2061,-0.0404,0.1657,1076.6559,0.089436,-497.885956,-497.878919,-497.877975,-497.917455,27.313,-1392.6024857951,-1399.741028179,-1406.851960167,-1302.4934484131 +gdb_119492,CCCC12OC1C1OC21,4.21809,0.94583,0.88497,3.1663,75.05,-0.2463,0.0454,0.2917,1384.4361,0.156884,-422.934322,-422.925762,-422.924818,-422.968087,32.336,-1804.1072002701,-1815.6226179291,-1826.2915259471,-1675.7841198061 +gdb_60614,CC(C1OC1C)C(N)=O,2.74025,1.12498,0.90781,3.3645,75.78,-0.2406,0.0301,0.2707,1336.1153,0.169107,-440.311232,-440.301135,-440.300191,-440.346778,36.744,-1891.6748262021,-1903.113687763,-1914.375591786,-1757.475751462 +gdb_57912,CC(O)C(=O)C1CCC1,3.33094,0.98496,0.85216,3.0435,79.59,-0.2584,-0.0287,0.2296,1423.3924,0.181519,-424.238402,-424.228778,-424.227834,-424.273647,35.403,-1994.5775170761,-2007.202370647,-2019.057270675,-1853.81218816 +gdb_21064,Cn1ncc(=O)cn1,5.81337,1.63751,1.28831,4.1472,66.23,-0.2333,-0.0549,0.1784,883.3039,0.096606,-394.775415,-394.768511,-394.767567,-394.807406,24.361,-1299.4456372,-1306.667010772,-1313.778570269,-1211.89558152 +gdb_121563,CCCCC#CCCC,6.05427,0.38447,0.37651,0.1716,100.79,-0.238,0.0649,0.3029,3054.1959,0.226731,-352.350793,-352.338802,-352.337858,-352.391129,41.444,-2337.7703467931,-2352.4653525551,-2366.692236603,-2173.969789996 +gdb_55196,CC1=CCN(C1)C(=O)C,3.73696,1.04796,0.83535,3.7714,83.05,-0.2271,0.0166,0.2437,1397.8814,0.170264,-403.203659,-403.194206,-403.193262,-403.238177,34.279,-1960.847653308,-1972.691258174,-1983.953162197,-1826.259522988 +gdb_42372,O=C(CC#N)CC1CN1,3.64739,0.84981,0.72017,6.0532,73.86,-0.2674,-0.0425,0.2248,1512.4141,0.134903,-418.003162,-417.993946,-417.993001,-418.03868,32.155,-1686.772429905,-1696.0984686631,-1705.580757162,-1572.560144324 +gdb_86915,OC1CN(CC2CO2)C1,4.77503,0.76437,0.71574,0.5989,75.93,-0.2284,0.0743,0.3027,1580.3912,0.170225,-440.222247,-440.21326,-440.212316,-440.256891,33.08,-1835.835937837,-1847.971334388,-1859.233238411,-1701.070849979 +gdb_79988,CC1C2C=CC1(O)C2C,2.11519,1.63747,1.51363,1.2124,82.81,-0.225,0.0119,0.2369,1067.1849,0.181667,-387.060596,-387.051728,-387.050784,-387.093192,35.434,-2019.678504585,-2032.7783824691,-2044.633282497,-1877.5069280001 +gdb_116775,COC=NCC(C)OC,2.96302,0.76863,0.64973,2.0227,84.08,-0.2434,0.0273,0.2707,1803.6409,0.190375,-441.469195,-441.457618,-441.456674,-441.508142,38.898,-1990.4554104551,-2002.7426641841,-2015.190560217,-1845.0195320521 +gdb_123021,CCCOCC1CC1O,5.12648,0.54779,0.52474,1.0402,84.24,-0.2427,0.0799,0.3226,2184.9428,0.203445,-425.400426,-425.389537,-425.388593,-425.437986,38.504,-2095.9064153781,-2109.5145755521,-2122.55546759,-1943.2228080251 +gdb_52808,CC#CC1(C)OC1C=O,2.00965,1.12037,0.8079,3.1877,79.74,-0.2527,-0.0386,0.2141,1454.9781,0.131266,-421.794126,-421.783928,-421.782984,-421.83103,34.825,-1716.4755684201,-1725.1860208491,-1734.668936857,-1603.4932004791 +gdb_72134,CC12OC3CC1CC23O,2.16628,1.99868,1.75312,2.2547,74.17,-0.2362,0.0718,0.308,932.222,0.159432,-422.991387,-422.983637,-422.982692,-423.022994,31.434,-1839.916001355,-1851.9397013041,-1862.607981813,-1710.238756469 +gdb_117780,CCNC(C)(CN)C#N,1.90252,1.11028,1.02625,3.8242,83.15,-0.2425,0.0313,0.2737,1399.8025,0.193175,-400.531649,-400.520588,-400.519644,-400.567837,39.947,-2005.4466004651,-2018.057648838,-2030.505544871,-1858.175258237 +gdb_1808,CC(C)C1(C)CO1,3.48107,2.38418,1.82194,1.7246,66.69,-0.2584,0.0849,0.3432,801.5285,0.169765,-310.91014,-310.901848,-310.900904,-310.942327,30.885,-1732.9621123771,-1744.645074939,-1755.315237975,-1608.788121421 +gdb_86102,CC1CC(C)=CC1C=O,2.46648,1.22093,0.90535,3.2756,86.0,-0.2306,-0.024,0.2067,1349.7098,0.181146,-387.124838,-387.115233,-387.114289,-387.159645,35.328,-2059.9909377631,-2072.6283415141,-2084.483241542,-1919.2067835771 +gdb_9638,CCC1CC1(C)C#C,3.85306,1.17641,1.06709,0.9336,82.77,-0.2357,0.0578,0.2935,1210.7859,0.174529,-311.833708,-311.82423,-311.823286,-311.867524,35.188,-1917.828146304,-1929.6566909541,-1940.919222486,-1785.805272776 +gdb_93338,CC1CNC(=O)C1C=O,2.17771,1.65306,1.06726,4.1811,72.01,-0.2441,-0.0267,0.2174,1129.2251,0.147791,-439.143649,-439.134955,-439.134011,-439.17719,31.993,-1786.857605369,-1797.399756569,-1807.475668582,-1664.771336856 +gdb_8968,C(CC(=O)C#N)C#N,5.93583,0.91189,0.79815,1.0726,60.57,-0.3186,-0.1068,0.2117,1277.8943,0.082309,-377.555034,-377.546907,-377.545963,-377.588779,26.813,-1310.101367529,-1315.667372359,-1322.185935851,-1230.64555044 +gdb_34362,N#CC12OCC1N1CC21,3.09807,1.62089,1.33023,3.6014,68.96,-0.2584,-0.0202,0.2382,952.3758,0.113487,-416.728213,-416.721319,-416.720375,-416.759459,26.987,-1514.582077778,-1523.588086946,-1531.885010944,-1411.060035521 +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_83320,CC12COC(C1O)C2=O,2.27058,1.76107,1.45352,1.6391,67.62,-0.231,-0.0352,0.1958,974.9127,0.135342,-458.946014,-458.937909,-458.936965,-458.978329,31.032,-1675.1108026491,-1685.1340039061,-1694.616919914,-1558.992772235 +gdb_88099,CC1=CCOC11CC1O,2.45477,1.57458,1.15873,1.2781,79.56,-0.2057,0.0252,0.2309,1115.4954,0.157802,-423.012199,-423.003351,-423.002407,-423.045545,33.67,-1852.9757186631,-1864.31041373,-1874.979321748,-1724.389711928 +gdb_37745,C1N2C3C4CCOC13C24,3.3763,1.96744,1.50501,1.7944,74.41,-0.2375,0.077,0.3145,891.2213,0.150582,-401.847041,-401.840858,-401.839914,-401.877205,26.452,-1737.40926866,-1749.5277224681,-1759.603634481,-1613.459925926 +gdb_112252,CCC1C(CO)CC1=O,2.43665,1.10413,0.85298,2.7769,79.4,-0.2356,-0.0159,0.2197,1414.5996,0.180562,-424.233778,-424.223743,-424.222799,-424.269208,36.391,-1991.67591546,-2004.0428628321,-2015.8977628601,-1851.0266757091 +gdb_72324,CC12CN=C3OCC1N23,3.3203,1.82326,1.39638,3.6124,71.5,-0.2505,-0.0241,0.2264,932.8112,0.137627,-417.946277,-417.939345,-417.938401,-417.977265,27.744,-1651.07658044,-1661.835849754,-1671.318765762,-1534.021679089 +gdb_10086,C(C=O)C(CO)CO,3.08366,1.29819,1.05482,4.0641,64.7,-0.2523,-0.0273,0.225,1136.7487,0.151273,-422.074858,-422.065403,-422.064459,-422.109301,32.969,-1659.4670032791,-1669.5309926211,-1679.607532143,-1540.44046865 +gdb_76845,CC1C2CC(=O)C2N1C,2.24508,1.70448,1.34539,2.5286,79.46,-0.1985,-0.0223,0.1762,1059.6481,0.169913,-403.124206,-403.115397,-403.114453,-403.157619,33.43,-1910.9901807311,-1923.237901393,-1934.499805416,-1775.7086529661 +gdb_55497,CC(=O)CC#CCC=O,3.56425,0.60548,0.55889,2.2507,79.08,-0.2439,-0.0356,0.2083,1928.8781,0.130988,-421.828268,-421.817673,-421.816729,-421.867544,34.9,-1737.8999806981,-1746.361312054,-1755.844228062,-1626.406064105 +gdb_103931,CCC1(O)CC2(C)OC12,3.28246,1.10836,1.04469,1.7147,78.72,-0.246,0.0634,0.3094,1282.295,0.17956,-424.199479,-424.189779,-424.188835,-424.23346,36.989,-1970.1529842691,-1982.730147156,-1994.585047184,-1828.594483977 +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_74569,CC1=CC2C(C=O)N2C1,2.58046,1.6419,1.32789,1.4298,79.53,-0.2242,-0.0301,0.1941,1030.9338,0.14722,-401.940946,-401.932807,-401.931862,-401.973498,30.882,-1796.3355013051,-1807.2265475091,-1817.301832013,-1673.8846500631 +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_82865,OC1C2CC3OC1OC23,2.59108,2.13014,1.81845,1.7193,64.92,-0.2519,0.0785,0.3304,832.7518,0.139386,-458.954782,-458.948642,-458.947698,-458.984991,26.238,-1680.6128015611,-1691.8690580031,-1701.3519740111,-1563.173237193 +gdb_42463,C#CCC(=O)CCC#N,7.84957,0.59389,0.55773,3.2814,76.29,-0.2681,-0.0368,0.2313,1852.1348,0.120617,-400.748402,-400.738404,-400.73746,-400.785882,33.895,-1675.8550283231,-1683.8024298081,-1692.692349811,-1569.8675032051 +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_52259,N=COCC1CN=CO1,4.26969,0.93589,0.81241,2.0998,70.89,-0.256,0.0097,0.2657,1371.3758,0.136737,-455.148715,-455.140225,-455.139281,-455.183426,29.652,-1641.432394619,-1651.213377402,-1660.69629341,-1526.4576856031 +gdb_63885,CC1(O)CC2CC1C2=O,2.67848,1.59106,1.34124,2.8691,74.82,-0.2371,-0.0037,0.2334,1022.8542,0.159139,-423.034967,-423.026827,-423.025883,-423.067099,32.545,-1867.2628435751,-1879.0418150141,-1889.710723032,-1737.9150409141 +gdb_48455,O=CC1(COC1=O)C#N,1.89346,1.7258,1.28652,2.39,60.57,-0.3001,-0.0811,0.219,999.0028,0.076101,-472.651231,-472.643218,-472.642274,-472.684541,27.388,-1342.2128855861,-1347.850426442,-1354.3683624251,-1259.838524138 +gdb_93643,CC1OCC(C#N)C1O,3.32476,1.23016,1.00939,2.6321,72.59,-0.2627,0.017,0.2796,1180.4887,0.14763,-439.104621,-439.0957,-439.094756,-439.138528,32.682,-1762.3671841171,-1772.7668907741,-1782.842802787,-1640.510583898 +gdb_51260,O=CCC1=CC2NC2C1,4.76231,0.90458,0.83129,2.9128,79.12,-0.2327,-0.0297,0.203,1373.348,0.147805,-401.938809,-401.930604,-401.92966,-401.973096,30.356,-1794.9945145721,-1805.844145182,-1815.920057195,-1673.632391445 +gdb_76716,CC1C(CCC=O)N1C,3.14951,0.75006,0.71159,2.4962,84.14,-0.2202,-0.0225,0.1977,1683.3037,0.191227,-404.325758,-404.315072,-404.314127,-404.362676,37.555,-2037.1232547851,-2049.9702465421,-2062.417515066,-1890.6701842931 +gdb_81982,CC1(C#N)C2CC2C1O,2.45968,1.43501,1.30507,2.9718,75.89,-0.2703,0.0345,0.3049,1069.1991,0.147091,-401.933723,-401.925003,-401.924058,-401.966708,33.139,-1791.803003798,-1802.3294672731,-1812.404751777,-1669.623863953 +gdb_18907,OC12C3C4C1CC2N34,3.51015,2.75349,2.23897,2.2949,62.9,-0.2135,0.0597,0.2732,670.3617,0.119911,-362.566331,-362.560501,-362.559557,-362.595831,24.085,-1465.451888132,-1475.1255668761,-1483.423118383,-1363.583959599 +gdb_129182,N=C1NCC2=C1N=NO2,2.14518,1.9267,1.02259,3.6287,74.28,-0.2402,-0.0767,0.1635,1058.1346,0.089873,-448.939516,-448.931738,-448.930794,-448.97214,28.027,-1349.968269317,-1356.641200023,-1363.752132011,-1260.065682396 +gdb_110657,COC1C2C3CC=C1C23,3.57439,1.39084,1.21524,0.5159,82.85,-0.2089,-0.0296,0.1793,1087.001,0.159132,-385.778794,-385.771062,-385.770118,-385.811142,30.257,-1843.1878332811,-1855.223455901,-1865.892363919,-1714.2315962361 +gdb_13800,COC1CC1C(N)=O,2.80905,1.79879,1.34961,2.6733,65.08,-0.24,0.0262,0.2662,961.0081,0.141032,-401.003497,-400.994714,-400.99377,-401.037245,31.433,-1602.7590149491,-1612.356137595,-1621.839681112,-1489.9297592041 +gdb_27807,Cc1cc(oc(=O)n1)N,2.10354,1.80824,0.97846,7.0677,74.29,-0.2271,-0.0416,0.1856,1145.2051,0.111815,-454.025041,-454.016397,-454.015453,-454.059246,31.222,-1564.168466467,-1572.075707376,-1580.372631374,-1462.247199669 +gdb_46771,O=C1NCC2N=CNC12,2.69973,1.93399,1.31425,1.4011,68.31,-0.2266,0.0147,0.2413,939.5508,0.12903,-434.123951,-434.117073,-434.116129,-434.155483,26.636,-1613.964443162,-1623.868417709,-1632.758337712,-1503.628280674 +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_111765,COC12COC1C2CO,2.48023,1.24032,0.97261,1.8762,71.54,-0.2387,0.0605,0.2992,1261.3993,0.157397,-460.088606,-460.079245,-460.078301,-460.123443,33.766,-1764.2459460631,-1775.2581015041,-1785.9270095221,-1636.339531575 +gdb_109253,CCC1=NCC2CC2O1,3.50288,1.20171,1.01454,1.6542,80.36,-0.2386,0.0331,0.2717,1249.0881,0.172053,-403.15728,-403.148763,-403.147819,-403.191035,32.156,-1931.7444133971,-1944.175366687,-1955.43727071,-1796.67749371 +gdb_34302,N#CC12CC(CO1)CO2,3.41544,1.51094,1.34832,5.9078,68.17,-0.274,0.0162,0.2902,966.1192,0.126418,-437.896736,-437.889843,-437.888899,-437.927981,27.198,-1632.260095566,-1642.155284987,-1651.04520499,-1522.104028161 +gdb_6670,CC(=O)CCOC=O,7.04507,0.75262,0.70962,3.6149,63.35,-0.2616,-0.0276,0.2339,1523.2379,0.126949,-420.92046,-420.9111,-420.910156,-420.95688,30.488,-1562.9234886111,-1571.26998582,-1580.160533332,-1458.508501047 +gdb_1081,c1cn2c(n1)CC2,6.65405,2.97219,2.10967,3.7353,59.69,-0.2158,0.0431,0.259,596.5324,0.105012,-303.49932,-303.493938,-303.492994,-303.528757,19.872,-1315.3216149,-1323.498684679,-1330.610871685,-1229.174669344 +gdb_113718,CCC1CC1C(C)C#C,3.19426,0.8491,0.74919,0.8144,92.71,-0.2537,0.0573,0.311,1628.2843,0.203262,-351.117034,-351.106324,-351.10538,-351.153127,39.599,-2191.427090376,-2205.1488296791,-2218.189721717,-2038.334974664 +gdb_81608,OC1C2CC1C2CC#C,3.75973,0.94473,0.89988,1.4762,81.36,-0.2557,0.0552,0.3109,1351.2449,0.158522,-385.795784,-385.787219,-385.786274,-385.829324,33.349,-1853.8492111911,-1865.3621188141,-1876.030399323,-1725.640964874 +gdb_106971,COC12CC1C(C)(O)C2,3.41269,1.10092,1.01264,1.4902,79.4,-0.2388,0.0744,0.3132,1282.9737,0.180044,-424.187923,-424.178355,-424.177411,-424.221884,36.628,-1962.9014902651,-1975.5614843401,-1987.416384368,-1821.330439793 +gdb_34270,C#CC12CC=C3CN1C23,3.767,1.53497,1.24359,0.9205,83.98,-0.2174,-0.0435,0.1739,990.9023,0.123438,-363.450296,-363.443077,-363.442133,-363.481503,29.259,-1625.466683132,-1635.1585596371,-1644.04847964,-1515.798817729 +gdb_46713,O=C1CCC2C3CC2C13,2.95416,1.68724,1.26282,3.153,79.48,-0.231,-0.0113,0.2197,1020.8026,0.162368,-385.877914,-385.871067,-385.870123,-385.909171,28.097,-1905.386525361,-1917.9774934461,-1928.646401464,-1775.7456759971 +gdb_121352,CCCC1CCOC1C,3.03011,0.88195,0.74126,1.6272,88.95,-0.2373,0.0816,0.3189,1649.7525,0.229112,-389.511164,-389.50089,-389.499946,-389.547021,38.0,-2301.7287398691,-2317.5005510751,-2331.727435123,-2134.861546589 +gdb_13998,C#CC1NC11COC1,4.44704,1.43939,1.24979,1.764,68.14,-0.2477,0.0247,0.2723,966.0623,0.117839,-362.568295,-362.560811,-362.559867,-362.600289,27.652,-1466.684315808,-1475.320094666,-1483.617646173,-1366.381394721 +gdb_9538,OCC1(O)CNC1=O,2.88374,1.99658,1.57411,3.3444,57.68,-0.241,0.0194,0.2604,843.9689,0.118775,-436.947081,-436.939233,-436.938289,-436.979181,28.839,-1431.0242343561,-1439.43034492,-1447.727896427,-1330.275781879 +gdb_77701,CC1C2(CC2)OC13CC3,2.91218,1.34705,1.10115,1.5471,83.36,-0.2133,0.0787,0.292,1196.9107,0.18078,-387.045546,-387.03668,-387.035736,-387.079025,34.75,-2010.2344941351,-2023.3356270371,-2035.190527065,-1868.6170079971 +gdb_56141,CC(=O)NCC(C)(C)C,3.01007,0.88177,0.82615,3.3328,86.87,-0.2412,0.0355,0.2767,1569.5701,0.214213,-405.602503,-405.590816,-405.589872,-405.640538,42.018,-2210.440613076,-2224.436573812,-2238.070461855,-2051.317508365 +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_99233,CC(=O)CNC(=O)NC,4.5829,0.71055,0.64083,1.562,75.15,-0.2398,-0.0221,0.2177,1763.0519,0.156762,-456.406398,-456.395444,-456.394499,-456.444692,36.666,-1802.788176352,-1812.800082447,-1823.468362956,-1676.690870311 +gdb_73984,CC1=C2CC3N(C1)C23C,3.01352,1.53589,1.37642,1.0149,86.96,-0.1982,-0.0365,0.1617,1055.2971,0.169901,-365.903255,-365.894918,-365.893974,-365.935612,32.754,-1909.017292435,-1921.5618248541,-1932.823728877,-1773.3291388381 +gdb_109970,CCC1C(C)CC1C#C,1.76651,1.50116,1.10484,0.6764,91.05,-0.2517,0.0493,0.301,1284.9312,0.204222,-351.121812,-351.111645,-351.110701,-351.156648,38.505,-2194.425328378,-2208.4878050681,-2221.528697106,-2040.5444338531 +gdb_17093,N#CC1CN2CC1C2,4.82961,1.64292,1.57691,3.579,68.29,-0.2476,0.0286,0.2762,841.672,0.134143,-342.763211,-342.756991,-342.756047,-342.793562,24.56,-1576.724921557,-1587.0424245351,-1595.932972047,-1468.65343905 +gdb_118131,COCC(C)C1CC1C,3.19279,0.77189,0.70054,0.9284,90.58,-0.2495,0.0873,0.3368,1764.5988,0.226805,-389.475002,-389.46384,-389.462896,-389.511712,40.367,-2279.0367594111,-2294.2513426251,-2308.478226673,-2112.7048313081 +gdb_91883,CC1CN2CC2C(=N)O1,2.39727,1.71141,1.09076,2.7975,77.68,-0.2372,0.0141,0.2513,1126.099,0.160513,-419.196009,-419.18783,-419.186886,-419.229109,31.38,-1807.4430381141,-1819.1969091931,-1829.865817211,-1678.3424739991 +gdb_115090,COC1OC=NCC1=O,2.27721,1.65665,1.19147,2.6931,66.21,-0.2408,-0.0373,0.2035,1064.7623,0.123663,-475.033359,-475.024891,-475.023947,-475.067134,29.865,-1581.3164049101,-1590.222640147,-1599.11256015,-1472.491911603 +gdb_66560,CC12C3C1C1C3OC21C,2.34594,2.2115,1.58666,1.6383,77.52,-0.237,0.0882,0.3252,933.5961,0.158707,-385.821587,-385.813999,-385.813055,-385.853053,30.824,-1870.0408259181,-1882.1668098341,-1892.835717852,-1740.5311259351 +gdb_64946,C1CC1(C#CCC#N)O,4.02255,0.65652,0.64915,2.654,79.45,-0.2517,0.014,0.2657,1738.6171,0.122313,-400.711013,-400.701624,-400.70068,-400.747297,33.309,-1652.393094322,-1660.7226487881,-1669.612568791,-1545.6550684401 +gdb_34825,N#CC1C2CN1C21CC1,4.96111,1.12466,1.04043,4.5409,78.81,-0.2569,0.0052,0.2621,1152.0246,0.13673,-380.779622,-380.772213,-380.771269,-380.811327,29.216,-1683.174920808,-1693.6354958381,-1703.118411846,-1566.825967082 +gdb_108834,CCC1=CC(C)C2OC12,3.34846,1.11022,0.94633,1.7714,84.75,-0.2338,0.0075,0.2414,1342.8916,0.182184,-387.089492,-387.080483,-387.079539,-387.123373,34.135,-2037.8110046491,-2050.8224037641,-2062.677303792,-1896.4457771291 +gdb_132949,NC1=COC=C(F)C1=N,2.38305,1.80134,1.02688,2.3115,70.84,-0.2022,-0.029,0.1732,1051.6166,0.102069,-477.986863,-477.97945,-477.978505,-478.018552,28.961,-1443.6515979631,-1451.4427497071,-1459.146050191,-1346.924223158 +gdb_23522,CN1C2C(O)C1C2=NO,2.80664,1.29876,1.04363,1.6037,73.86,-0.2387,0.009,0.2477,1159.5775,0.134575,-455.008826,-455.000444,-454.9995,-455.041589,32.292,-1553.6507881181,-1563.499541873,-1572.982457881,-1437.45369157 +gdb_127937,CN=C1NN=CC(N)=C1,3.82788,1.15115,0.8906,3.137,85.17,-0.1904,-0.0358,0.1546,1277.8324,0.137756,-414.198442,-414.190018,-414.189074,-414.23116,32.123,-1648.437277586,-1658.259675963,-1667.742591971,-1532.107776639 +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_36122,N#CCC12CC1C=CC2,3.92189,1.11311,0.99106,3.8886,80.32,-0.2407,0.0088,0.2495,1204.8722,0.148988,-364.828416,-364.820565,-364.819621,-364.861131,30.36,-1862.397766298,-1873.470162603,-1883.546074616,-1740.305222695 +gdb_45657,C1C=C2C=CCN2C1=O,3.14206,1.72947,1.13108,3.6932,80.3,-0.202,-0.034,0.168,1020.5959,0.126688,-400.809727,-400.8028,-400.801856,-400.841087,27.17,-1714.3370177481,-1724.2114993721,-1733.101419375,-1604.5091375501 +gdb_62947,CC1(C)C2CC2C11CC1,2.00297,1.81351,1.40202,0.2713,89.24,-0.2405,0.0889,0.3294,1102.1347,0.204991,-351.119023,-351.110056,-351.109112,-351.151686,36.426,-2192.6752057771,-2207.4906932671,-2220.531585305,-2037.430734195 +gdb_50266,O=CN1CC2CC(C2)C1,3.61031,1.258,1.11434,4.0736,79.9,-0.2367,0.0299,0.2665,1141.5306,0.174321,-403.173861,-403.166274,-403.16533,-403.206415,29.788,-1942.149140126,-1955.163676786,-1966.425580809,-1806.32858213 +gdb_56936,CC(C#N)N1CC1C#N,2.18672,1.41373,1.02143,5.6828,74.23,-0.2813,-0.0062,0.2751,1179.7484,0.123368,-396.919648,-396.910683,-396.909738,-396.953853,31.879,-1622.438324698,-1631.033315471,-1639.922607965,-1514.035517439 +gdb_13048,N=COC1CNC1=O,4.15104,1.44154,1.12946,3.6351,61.11,-0.2512,0.0071,0.2583,1002.7058,0.107175,-415.864587,-415.856831,-415.855887,-415.897615,26.646,-1367.330188329,-1374.905476977,-1382.610032479,-1273.797461843 +gdb_54494,CC(=O)C12OC1CC2=O,2.5975,1.59463,1.09651,2.7492,67.05,-0.2509,-0.0485,0.2024,1070.3604,0.109164,-457.752007,-457.74347,-457.742526,-457.786156,30.3,-1553.7122840001,-1561.687295881,-1569.984219879,-1452.116066864 +gdb_66993,CC12C3C(CN13)NC2=O,2.54767,2.08644,1.41989,3.5917,71.98,-0.2417,0.007,0.2488,930.9457,0.137838,-418.002133,-417.994929,-417.993985,-418.033445,28.749,-1686.1267231441,-1696.7153100101,-1706.1982260181,-1569.275134709 +gdb_129451,c1(c(n[nH]n1)N)C(=O)N,2.84252,1.58185,1.01749,2.481,66.37,-0.2179,-0.0278,0.1901,1071.1156,0.10358,-466.233109,-466.224935,-466.223991,-466.265867,30.138,-1385.253727896,-1392.566090273,-1400.270018266,-1288.4416393761 +gdb_108561,OCC12CCC3CC1C23,3.16687,1.36746,1.19156,1.6785,81.04,-0.2525,0.0805,0.333,1120.4694,0.184916,-387.069934,-387.062102,-387.061158,-387.102078,31.73,-2025.538183627,-2039.288160835,-2051.143060863,-1883.0829729741 +gdb_85425,CC1NC(=O)OC1(C)C,2.25356,1.54832,1.22747,4.9956,74.67,-0.2572,0.058,0.3152,1125.6587,0.170491,-440.358072,-440.348957,-440.348013,-440.391326,35.174,-1921.067347762,-1933.122423161,-1944.384327184,-1785.430022394 +gdb_40062,C1OC11CC2CCC1C2,3.09775,1.49879,1.4047,1.8423,80.55,-0.253,0.0805,0.3335,1032.5011,0.185888,-387.096669,-387.089497,-387.088553,-387.128043,30.037,-2042.3146367421,-2056.47876989,-2068.333669918,-1899.376244159 +gdb_7435,CC(C)C(=O)N(C)C,3.09554,1.46375,1.17803,3.3552,76.85,-0.2338,0.0347,0.2685,1134.8218,0.186653,-366.299438,-366.289066,-366.288122,-366.334952,36.093,-1924.4552688531,-1936.610118183,-1948.46564572,-1786.24829413 +gdb_15282,C#CCC1NC1C#N,5.07896,1.12455,0.98831,4.4827,68.6,-0.2697,0.0082,0.2779,1125.9878,0.106349,-341.53227,-341.524338,-341.523394,-341.565165,28.355,-1432.149985502,-1439.616087584,-1447.320643086,-1339.045847663 +gdb_76516,CC1C(C)C11CN=CO1,2.78,1.25327,1.18741,2.0157,79.34,-0.2302,0.0267,0.2568,1175.6915,0.17084,-403.154669,-403.145719,-403.144775,-403.188348,33.311,-1930.1059873981,-1942.2652292911,-1953.527133314,-1794.9913770271 +gdb_84719,CC1=CC=CC(O)C=C1,2.6492,1.41857,1.16077,1.7969,87.83,-0.2207,-0.0371,0.1835,1144.2981,0.160132,-385.909132,-385.900571,-385.899626,-385.942128,33.0,-1924.9761013231,-1936.4915189821,-1947.159799491,-1796.4264901101 +gdb_7308,CC(NC=O)C(N)=O,2.94957,1.71742,1.21593,2.382,62.36,-0.2411,0.0065,0.2476,983.5233,0.130439,-417.126672,-417.118032,-417.117088,-417.159982,30.965,-1531.44826468,-1540.24594086,-1549.136488372,-1424.72153396 +gdb_98167,CC(C)(C#C)C(=O)OC,2.70795,1.18383,1.00933,2.1543,77.95,-0.2634,0.0122,0.2756,1270.3933,0.154948,-423.027723,-423.016979,-423.016035,-423.063866,38.077,-1862.717168379,-1872.862106382,-1883.5310144,-1735.886304317 +gdb_33888,N#CC12NC1C1CC2O1,3.55134,1.52505,1.33065,3.7232,69.48,-0.2604,0.0042,0.2646,947.558,0.114919,-416.746809,-416.740298,-416.739354,-416.777706,26.173,-1526.251235142,-1535.497580257,-1543.794504255,-1422.510192244 +gdb_76320,CC1(O)C(O)C(O)C1=O,2.2129,1.52393,1.29005,0.9976,64.53,-0.2441,-0.0424,0.2017,1059.2557,0.132505,-496.09152,-496.081929,-496.080985,-496.125462,35.298,-1629.7412744401,-1638.831369814,-1648.3142858221,-1514.388177497 +gdb_15697,COC1OCCC1=O,3.10444,1.90838,1.3469,2.4365,61.06,-0.2459,-0.0307,0.2152,926.6677,0.129819,-420.888059,-420.880162,-420.879218,-420.920946,27.809,-1542.5915695021,-1551.856112378,-1560.74665989,-1435.959592641 +gdb_21299,COc1cc(on1)N,7.32459,1.29958,1.11258,2.5287,61.48,-0.2153,0.0272,0.2425,1018.8305,0.107562,-415.84819,-415.840676,-415.839732,-415.87987,27.41,-1357.040923256,-1364.768069082,-1372.4726245841,-1262.662314638 +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_88268,CC1OC1C(=O)C(C)=O,3.16216,1.0356,0.93287,1.6753,70.83,-0.2442,-0.0929,0.1513,1316.5791,0.131866,-458.973034,-458.963291,-458.962347,-459.008851,33.738,-1692.0660958291,-1701.061437344,-1710.544353352,-1578.145601933 +gdb_5336,c1c(nc2n1CC2)O,6.48913,1.64071,1.3384,3.0015,64.77,-0.1938,0.0327,0.2266,868.4927,0.10958,-378.723993,-378.717537,-378.716593,-378.754647,24.437,-1415.782040746,-1424.173718603,-1431.878274105,-1321.015631566 +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_2130,CC1=CCNC1=O,3.89038,3.11025,1.76615,3.7808,60.24,-0.2407,-0.0171,0.2235,694.9269,0.114234,-324.635136,-324.628295,-324.627351,-324.666086,24.361,-1412.475695825,-1420.625782717,-1428.330965728,-1320.6447737471 +gdb_64285,CC1(C)CCC2OCC12,2.53548,1.55,1.27805,1.7558,83.84,-0.2409,0.0751,0.316,1120.3063,0.206827,-388.297152,-388.288484,-388.28754,-388.329836,34.72,-2167.776903675,-2182.7793888471,-2195.820280885,-2012.2895861101 +gdb_117957,CNC(=O)C(O)CCO,2.86109,0.79038,0.66206,3.2626,73.44,-0.2527,0.0195,0.2722,1705.9532,0.168999,-477.448046,-477.43709,-477.436146,-477.4854,37.803,-1840.850989765,-1851.750193586,-1863.012097609,-1707.530427625 +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_70599,CC12CC1COC2(C)C,2.03388,1.83346,1.43744,1.4586,84.47,-0.2432,0.0803,0.3236,1084.8448,0.205023,-388.301898,-388.292648,-388.291704,-388.334746,37.006,-2170.755061389,-2185.3923363231,-2198.433228361,-2015.3706553001 +gdb_115018,OCC1CC=CC11CN1,2.39984,1.43484,1.04081,2.2205,80.63,-0.2264,0.0219,0.2483,1193.3431,0.171865,-403.123877,-403.115238,-403.114294,-403.157363,33.126,-1910.7837302701,-1923.138127462,-1934.400031485,-1775.548010662 +gdb_99028,CC(C)(CC(=O)NC)O,3.37219,0.88587,0.84134,4.766,80.42,-0.2459,0.021,0.2669,1512.8784,0.191668,-441.534882,-441.523928,-441.522984,-441.571201,39.899,-2031.674594138,-2044.352785974,-2056.800682007,-1884.589622083 +gdb_69693,CC12NC1C1C2N1C=O,3.65533,1.33855,1.24588,5.465,73.91,-0.2289,0.031,0.2599,1050.4151,0.134989,-417.927062,-417.919236,-417.918291,-417.959204,30.232,-1639.018995005,-1649.2172712731,-1658.699559772,-1522.68823904 +gdb_119475,COCC12CC1C(C)O2,5.0909,0.84996,0.80205,1.1669,80.21,-0.2288,0.0767,0.3055,1520.7995,0.180444,-424.175776,-424.166163,-424.165219,-424.210683,35.111,-1955.2791384421,-1967.9108946121,-1979.76579464,-1814.3017114841 +gdb_38008,C1C2C=C3CN4C1C2C34,3.00581,2.26692,1.97453,1.1201,80.13,-0.1948,-0.0144,0.1803,798.9245,0.151115,-364.697118,-364.691354,-364.69041,-364.726716,25.675,-1780.007089616,-1792.3890972041,-1802.465009217,-1655.9586004601 +gdb_81765,OC1C2OC2(C#N)C1O,3.37161,1.30756,1.09446,3.9503,63.09,-0.2802,-0.0166,0.2636,1060.1078,0.099878,-473.779544,-473.771644,-473.7707,-473.812038,29.429,-1422.3878279891,-1429.87338285,-1437.577310843,-1326.130457425 +gdb_76994,OC1C(C=O)C2CC12O,2.8902,1.43152,1.21195,2.1218,68.28,-0.2455,-0.0404,0.2051,1046.7881,0.134448,-458.933042,-458.924609,-458.923665,-458.965783,32.118,-1666.9707559011,-1676.788134206,-1686.271050214,-1551.120044321 +gdb_102512,CCC(OC)C(C)C#C,1.91958,1.21992,0.93398,1.4787,87.95,-0.2436,0.0553,0.2989,1424.3466,0.201714,-388.253331,-388.241814,-388.24087,-388.290195,41.184,-2140.2788317861,-2153.493543817,-2166.534435855,-1987.414501841 +gdb_67490,CC12C3OC3C1C2C#C,2.53429,1.66358,1.26552,2.6557,78.83,-0.225,0.0376,0.2626,1039.8967,0.133337,-384.570289,-384.562134,-384.561189,-384.602528,31.997,-1712.6916891501,-1722.684769975,-1732.167058474,-1597.038015396 +gdb_13446,OC1C(O)C1OC=N,3.41736,1.78659,1.50366,2.9624,58.36,-0.2368,-0.0016,0.2352,861.7983,0.118404,-436.898992,-436.891432,-436.890488,-436.931202,27.958,-1400.8479540551,-1409.434787211,-1417.732338718,-1300.168527568 +gdb_102060,CCC(C=O)C(C)C#C,2.1528,1.20119,0.82254,2.8132,85.36,-0.245,-0.02,0.225,1436.8231,0.178218,-387.072376,-387.061337,-387.060392,-387.109207,39.109,-2027.0705606051,-2038.80811645,-2050.662388969,-1887.5564846351 +gdb_104129,CCC1(O)COC(=N)C1,2.94851,1.12055,1.07143,3.712,76.14,-0.2565,0.03,0.2864,1245.5781,0.170589,-440.310407,-440.301226,-440.300282,-440.344259,34.849,-1891.1571312771,-1903.170791082,-1914.432695105,-1755.895056291 +gdb_48414,O=CC1(CC2CO2)CN1,3.06073,1.04358,0.87056,1.4544,72.76,-0.2608,-0.0425,0.2182,1328.702,0.14645,-439.042397,-439.033558,-439.032613,-439.076917,31.806,-1723.3210641011,-1733.7722264961,-1743.8475110001,-1601.8491268991 +gdb_22430,ON=C1CC2CC(C2)C1,3.52228,1.227,1.07335,0.8243,81.36,-0.2365,0.0117,0.2481,1173.5884,0.172876,-403.115199,-403.107375,-403.106431,-403.14831,31.394,-1905.338207168,-1918.2040241951,-1929.465928218,-1769.867171685 +gdb_131314,c1nnc2n1nc([nH]2)O,5.66081,1.36176,1.0977,5.8091,60.85,-0.2383,0.0115,0.2498,977.8832,0.080851,-464.985299,-464.978938,-464.977994,-465.015937,24.48,-1230.09334252,-1236.766273226,-1243.284209209,-1145.321896692 +gdb_26413,CC(C)Oc1ccoc1,4.22775,0.94061,0.84542,1.1432,77.97,-0.2052,0.0254,0.2306,1407.8516,0.158488,-423.049536,-423.040662,-423.039717,-423.083435,33.258,-1876.4050221961,-1887.723402029,-1898.391682538,-1748.166027938 +gdb_55708,CC(=O)CC1(CN1)C#C,3.1048,1.0691,0.87309,3.6895,78.9,-0.2386,-0.0309,0.2077,1341.3906,0.144562,-401.905418,-401.895728,-401.894784,-401.940874,35.138,-1774.0413615531,-1783.9591412981,-1794.035053311,-1653.412796447 +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_22367,CC1CC(O)C(C1)=NO,3.16009,1.11594,0.87648,1.2089,78.38,-0.2496,-0.0016,0.248,1341.9085,0.170391,-440.263978,-440.25481,-440.253866,-440.297621,35.27,-1862.0225159161,-1874.0443333381,-1885.3062373611,-1726.629291549 +gdb_61429,CC(=O)CN(C)C(=O)N,2.80821,1.09256,0.94612,3.4303,72.94,-0.2266,-0.0107,0.216,1322.7574,0.156785,-456.400859,-456.390176,-456.389232,-456.437956,37.034,-1799.3124040011,-1809.494365035,-1820.163273053,-1672.463969687 +gdb_42423,C#CC(=O)NC1CCC1,4.44378,0.78228,0.74362,3.668,82.64,-0.252,-0.0249,0.2271,1559.7692,0.146908,-401.932344,-401.923199,-401.922255,-401.967422,33.311,-1790.937668887,-1801.1974410371,-1811.27335305,-1670.071905379 +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_114808,CCC1CC2CCC12C,2.5285,1.18987,1.05324,0.1485,92.45,-0.2531,0.0817,0.3348,1346.1654,0.229016,-352.344037,-352.334366,-352.333422,-352.378497,37.504,-2333.5308959891,-2349.6817226311,-2363.908606679,-2166.043096308 +gdb_2368,CC(C)N1CC1C,3.96968,2.01068,1.55766,1.1577,71.81,-0.2199,0.0852,0.3051,884.836,0.181779,-291.021228,-291.012742,-291.011798,-291.053457,31.53,-1790.399893674,-1802.849672234,-1814.112831275,-1659.514693963 +gdb_9771,CCC1(OCCO1)C,2.707,1.99768,1.62038,0.8597,70.32,-0.2473,0.0839,0.3312,929.9237,0.176192,-386.157019,-386.148374,-386.14743,-386.189978,32.113,-1847.357003077,-1859.707007706,-1870.969539238,-1714.284306992 +gdb_44425,O=C1NC2C3CC12CO3,3.66063,1.45368,1.43441,2.6461,69.57,-0.241,0.0005,0.2415,940.0659,0.126197,-437.795665,-437.789144,-437.788199,-437.826421,26.703,-1568.837133427,-1578.9657561961,-1587.85504869,-1458.374214121 +gdb_120291,OCCC1C2CC=CC12,3.1823,0.97421,0.93544,1.2758,83.12,-0.224,0.0218,0.2457,1368.5233,0.183485,-387.080499,-387.071742,-387.070798,-387.11457,33.349,-2032.167816212,-2045.337347595,-2057.192247623,-1890.921815402 +gdb_97738,CCC#CC1C(C)C1O,2.72119,0.83961,0.81497,1.5363,89.12,-0.2337,0.0429,0.2766,1593.2022,0.18008,-387.056796,-387.046016,-387.045072,-387.093929,38.173,-2017.2939703851,-2029.1940510611,-2041.048951089,-1877.9694021331 +gdb_123763,C1CC(O1)C1=NC=NO1,4.82454,1.11924,1.05209,2.4934,66.59,-0.2686,-0.0381,0.2305,1134.2498,0.11419,-453.919573,-453.912262,-453.911318,-453.953096,25.669,-1497.9863472551,-1506.730057661,-1515.026981659,-1395.637119319 +gdb_114641,OCC1OC2CC12CO,1.97814,1.7175,1.08865,1.7297,71.19,-0.241,0.0399,0.281,1138.1899,0.158708,-460.104724,-460.095944,-460.095,-460.138133,33.315,-1774.3601361251,-1785.736874295,-1796.405782313,-1645.557638785 +gdb_125032,Cc1cnn(c1N)C=O,3.40686,1.27876,0.93759,5.9597,76.26,-0.2245,-0.0375,0.1871,1198.5728,0.124823,-434.103111,-434.094417,-434.093473,-434.136609,31.206,-1600.887155602,-1609.6515738051,-1618.541493808,-1491.784675808 +gdb_110652,OCC1C2C3NC3C12O,2.45272,1.39963,1.07979,1.9712,71.32,-0.2128,0.0672,0.2799,1149.7814,0.146434,-438.970164,-438.96167,-438.960725,-439.00332,32.974,-1677.9942065041,-1688.661859504,-1698.737144008,-1555.666347026 +gdb_4640,c1c(oc(=O)o1)C=O,5.62468,1.50253,1.18577,4.6225,52.96,-0.2747,-0.0855,0.1892,889.3559,0.060056,-454.46467,-454.458458,-454.457514,-454.495506,21.741,-1141.2631684801,-1146.253120048,-1151.5856915301,-1073.201032304 +gdb_19432,C1NC11CCC2NC12,3.89098,1.93165,1.61157,2.1542,71.49,-0.2341,0.0739,0.308,850.4145,0.157023,-343.943773,-343.937143,-343.936198,-343.974302,26.94,-1689.686581701,-1701.523911477,-1711.59982349,-1568.355834024 +gdb_116375,OCC1CCCN=CO1,3.10031,1.16371,0.89229,1.8871,76.91,-0.2472,0.0116,0.2588,1305.8583,0.172289,-440.289841,-440.281081,-440.280137,-440.323721,32.832,-1878.2517811831,-1890.529622277,-1901.7915263,-1743.0072764491 +gdb_93685,CC1OCC(C)(C)C=C1,3.09014,1.17179,1.0916,1.0386,88.41,-0.2426,0.0217,0.2643,1277.5854,0.205065,-388.311517,-388.302023,-388.301079,-388.345045,37.254,-2176.79107046,-2191.275233198,-2204.316125236,-2021.833370491 +gdb_81619,CC1C2CC1N2CC=O,5.10447,0.81692,0.79644,3.2806,81.57,-0.2299,-0.0206,0.2093,1493.809,0.169248,-403.074104,-403.065259,-403.064314,-403.108418,32.97,-1879.550724813,-1891.7758551511,-1903.037131665,-1744.834582657 +gdb_20937,CCNc1cnoc1,7.34144,1.07057,0.94714,4.2172,67.47,-0.2095,-0.0015,0.208,1196.7438,0.131324,-379.904864,-379.897211,-379.896266,-379.937382,27.682,-1528.937601171,-1538.3552562431,-1547.245176246,-1421.969906995 +gdb_16950,CC1=CC2OCC1O2,3.93192,2.02378,1.87339,2.1993,64.31,-0.2359,0.0071,0.243,781.8011,0.131983,-383.733748,-383.727302,-383.726357,-383.764139,25.337,-1582.435880966,-1592.6115669101,-1601.501486913,-1474.493665313 +gdb_97207,CC1(C(=NC)OCO1)C,2.36343,1.46667,1.14297,1.1138,77.76,-0.2513,0.0274,0.2787,1179.516,0.169105,-440.307598,-440.297766,-440.296822,-440.342498,35.261,-1889.394458496,-1900.999609942,-1912.261513965,-1754.790012942 +gdb_111677,OCC1C2OCC(=O)C12,2.84366,1.22851,1.11879,1.2953,68.84,-0.2464,-0.0259,0.2205,1138.8411,0.13525,-458.950973,-458.94256,-458.941616,-458.984726,30.661,-1678.2226197801,-1688.0525482651,-1697.5354642731,-1563.0069473081 +gdb_27220,c1c2c(c(o1)N)CC=C2,3.40147,1.56609,1.08087,1.6989,79.78,-0.1778,-0.0003,0.1775,1060.1403,0.126887,-400.78066,-400.773431,-400.772487,-400.812068,28.678,-1696.097213645,-1705.7821875511,-1714.672107554,-1586.299453879 +gdb_98085,CN(C)C(=O)C(=O)OC,3.17622,1.06018,0.88342,2.8621,72.03,-0.2446,-0.0233,0.2213,1364.2282,0.144959,-476.269829,-476.259154,-476.25821,-476.306733,35.305,-1729.3608382261,-1738.659266588,-1748.735178601,-1609.128858808 +gdb_43767,O=C1CC2(NC12)C1CN1,3.87608,1.10714,0.99004,2.4344,74.17,-0.2382,-0.0227,0.2155,1195.8816,0.136376,-417.94257,-417.934744,-417.9338,-417.97553,29.805,-1648.750404577,-1658.948680845,-1668.431596853,-1532.932950974 +gdb_61839,CC1OC1C(O)CC=O,3.65988,0.78426,0.7371,2.6889,73.24,-0.2528,-0.023,0.2298,1570.778,0.155309,-460.147106,-460.136859,-460.135915,-460.183583,35.651,-1800.9552225631,-1811.4114050301,-1822.0803130481,-1674.0779228351 +gdb_121941,CCOCC(C)N1CC1,2.48662,0.96041,0.83641,1.7217,87.19,-0.2279,0.0857,0.3136,1551.73,0.215399,-405.512331,-405.501602,-405.500658,-405.54891,38.737,-2153.8568715281,-2168.453985886,-2182.087873929,-1993.820113713 +gdb_80175,CC1C2CC(=O)C(C)N12,2.1931,1.69849,1.40537,1.8546,77.97,-0.2201,-0.0205,0.1997,1049.3949,0.170625,-403.155009,-403.14634,-403.145396,-403.187936,33.394,-1930.3193404581,-1942.6549123801,-1953.916816403,-1794.732843319 +gdb_48150,C#CC(=O)NC(=O)C=O,2.89148,1.07801,0.78525,3.7529,65.81,-0.2681,-0.1069,0.1612,1316.2429,0.07451,-472.635335,-472.626547,-472.625602,-472.669933,29.774,-1332.238002522,-1337.389223903,-1343.9065323771,-1250.6718726661 +gdb_102916,CCC(OCC#C)C=O,2.17937,0.94244,0.69392,1.7041,79.59,-0.2486,-0.0359,0.2127,1611.7403,0.154241,-422.987265,-422.976548,-422.975604,-423.024501,36.867,-1837.3294092571,-1847.491290003,-1858.160198021,-1711.184412532 +gdb_131975,c1c(c([nH]n1)N(=O)=O)N,2.80151,1.68214,1.05177,3.2711,68.79,-0.2303,-0.0837,0.1467,1024.9433,0.090917,-486.001177,-485.993786,-485.992842,-486.033074,27.645,-1251.985249003,-1258.900398183,-1266.011330171,-1161.370439367 +gdb_24879,N=C1OC(=CC=C1)C#N,3.39339,1.31795,0.94927,3.5245,79.59,-0.2395,-0.091,0.1486,1131.2222,0.090767,-415.649799,-415.64263,-415.641686,-415.681741,26.717,-1465.719206966,-1472.775545671,-1479.886477659,-1376.004872745 +gdb_109058,OCC1=CC2OC2CC1,3.45764,1.13399,0.93818,1.0818,77.03,-0.2338,0.0034,0.2373,1260.7262,0.160314,-423.019336,-423.011183,-423.010238,-423.052082,31.571,-1857.4542503961,-1869.2250642181,-1879.893344727,-1728.491738261 +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_97238,CN=C1C(=O)OCCN1,2.9856,1.44579,1.01231,4.2526,74.3,-0.2303,-0.0448,0.1855,1154.6981,0.136948,-455.17611,-455.167654,-455.16671,-455.209625,30.911,-1658.623003674,-1668.4253217631,-1677.908237771,-1542.897793894 +gdb_110,C#CCC=O,24.42532,2.5579,2.40769,2.0711,41.41,-0.2583,-0.0337,0.2245,483.1343,0.065029,-229.918003,-229.912379,-229.911435,-229.946855,18.303,-919.453797196,-923.924171312,-928.665629316,-864.925147623 +gdb_75298,CC1=CCN2CC(=O)C12,2.27471,1.89258,1.15621,2.3037,78.29,-0.2273,-0.0257,0.2017,1069.9044,0.14774,-401.955557,-401.947598,-401.946654,-401.988197,30.292,-1805.504035304,-1816.5080331281,-1826.583945141,-1683.1084048541 +gdb_101957,OCC(C1CO1)C1CO1,2.23137,1.25703,0.89316,1.0537,71.31,-0.2621,0.0626,0.3247,1309.6984,0.15762,-460.098342,-460.088988,-460.088044,-460.133189,33.531,-1770.3553736871,-1781.371921691,-1792.0408297091,-1642.4552342891 +gdb_76407,CC1C(C)C1(O)C1CO1,2.54817,1.17981,1.11977,1.8985,78.94,-0.2463,0.0612,0.3075,1251.6991,0.17979,-424.19061,-424.180503,-424.179558,-424.225421,37.149,-1964.5876069481,-1976.9093736721,-1988.763646191,-1823.549939126 +gdb_3263,C1COCCC=C1,3.36273,3.28831,1.81274,0.9605,65.78,-0.2326,0.0203,0.2529,722.748,0.150653,-309.720734,-309.714274,-309.713329,-309.75101,24.77,-1614.450762637,-1625.506216199,-1634.989759716,-1502.4485637541 +gdb_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_79527,CC1C2C3CC2OC1C3,2.94031,1.70613,1.61886,1.5765,80.32,-0.2342,0.0844,0.3186,965.7672,0.186277,-387.098182,-387.091284,-387.09034,-387.128986,29.53,-2043.2640578591,-2057.6001284731,-2069.455028501,-1899.9679851461 +gdb_118710,COCC1(C)C2CN1C2,3.36813,1.11358,0.97707,1.2076,83.59,-0.2244,0.0749,0.2993,1315.7847,0.193941,-404.245952,-404.236729,-404.235785,-404.280379,34.631,-1987.0442715311,-2000.8093089551,-2013.257204988,-1839.02807612 +gdb_125730,Cc1cc(noc1=O)C,3.05755,1.38991,0.96692,5.3391,76.04,-0.2592,-0.0747,0.1844,1185.5194,0.122882,-437.912525,-437.904081,-437.903137,-437.9456,30.952,-1642.1678351671,-1651.0897581291,-1659.9796781321,-1533.1601092321 +gdb_131767,OCC1=NON=CC1=N,2.70978,1.50359,0.97281,3.2893,69.78,-0.2642,-0.0764,0.1878,1119.5615,0.099853,-469.91896,-469.910966,-469.910022,-469.951977,28.953,-1348.997512894,-1356.4234544,-1364.127382393,-1252.708139371 +gdb_14769,CCCCCNC=O,6.58029,0.62016,0.60081,3.7027,77.45,-0.2488,0.0346,0.2834,1891.7195,0.187945,-366.301622,-366.291563,-366.290618,-366.338387,34.476,-1925.8257485091,-1938.1770081561,-1950.031908184,-1788.4037875451 +gdb_27259,c1c2c(c(o1)N)CCN2,3.28433,1.50569,1.05455,2.4934,76.46,-0.1689,0.0489,0.2178,1099.2038,0.139327,-418.02403,-418.016396,-418.015452,-418.055861,29.98,-1699.867287717,-1710.186045713,-1719.668961721,-1583.341376453 +gdb_57527,CC(C)(O)CC1(C)CO1,2.66624,1.1609,1.05305,2.8479,81.39,-0.2491,0.0707,0.3198,1301.9779,0.202578,-425.420579,-425.410167,-425.409223,-425.455576,39.95,-2108.552604255,-2122.460086222,-2135.50097826,-1954.260691335 +gdb_126740,CCN1C=NC(=N)C=N1,4.59541,1.06437,0.92815,4.9229,82.64,-0.2223,-0.0434,0.1789,1270.7242,0.138025,-414.199626,-414.191459,-414.190514,-414.233204,29.884,-1649.180248242,-1659.163916432,-1668.646204931,-1533.390405035 +gdb_8429,CC1(O)CC2CC2C1,3.5844,1.67141,1.661,1.1932,73.44,-0.2555,0.0769,0.3324,910.6771,0.17775,-349.007726,-348.999977,-348.999032,-349.039086,31.364,-1890.350154703,-1903.263034905,-1914.524938928,-1756.530095399 +gdb_104991,CC(C#C)C1(CO)CO1,2.95668,1.13151,0.97182,1.5404,76.43,-0.2593,0.0452,0.3045,1266.9552,0.156386,-422.966479,-422.956723,-422.955778,-423.001144,36.304,-1824.2860071831,-1835.0509240781,-1845.7192045871,-1696.5276848191 +gdb_11215,O=CC1CNC(=O)O1,4.73245,1.49475,1.32459,3.2891,54.14,-0.2718,-0.0505,0.2213,889.951,0.096024,-435.790242,-435.783232,-435.782288,-435.822224,24.601,-1332.948970219,-1340.103827837,-1347.215387334,-1245.4974334521 +gdb_75890,CC1(O)COC(=O)C1N,2.38857,1.56473,1.2017,2.6903,66.9,-0.2457,0.0056,0.2513,1071.2731,0.147373,-476.260966,-476.251888,-476.250944,-476.294379,34.087,-1723.7992259591,-1734.099786194,-1744.175698207,-1601.376612622 +gdb_91576,OC1CN2CC12CC#N,2.80133,1.30335,1.04931,1.9962,71.95,-0.2549,0.0171,0.272,1148.5775,0.135897,-417.971154,-417.962685,-417.961741,-418.004905,31.301,-1666.6871218331,-1676.4819098141,-1685.964825822,-1551.3660278491 +gdb_84787,CC1N=COC11CCC1,2.6792,1.57364,1.22818,1.7742,78.43,-0.242,0.0259,0.2679,1086.9629,0.172185,-403.161669,-403.153521,-403.152577,-403.194801,31.583,-1934.498550398,-1947.161054509,-1958.422958532,-1799.040692604 +gdb_13565,CC1NC1C(O)C=O,4.18123,1.247,1.07175,2.4262,65.96,-0.2534,-0.0353,0.2181,1109.3943,0.140526,-400.979566,-400.970971,-400.970026,-401.013197,30.759,-1587.74209707,-1597.4571914081,-1606.940107416,-1474.839422772 +gdb_46719,O=C1CNC2C3OC2C13,3.09732,1.70228,1.26393,2.983,68.34,-0.2343,-0.0283,0.206,961.5136,0.125965,-437.82536,-437.818645,-437.817701,-437.856655,26.81,-1587.471013182,-1597.4778992051,-1606.367819208,-1477.346321227 +gdb_55147,[O-]C(=O)C1[NH2+]C2CC1C2,3.43188,1.34989,1.21472,5.2839,70.73,-0.2455,0.0207,0.2662,1056.5173,0.151074,-439.101103,-439.094049,-439.093105,-439.132859,28.212,-1760.1596074551,-1771.730873415,-1781.806785428,-1636.953235377 +gdb_128415,CNCc1ncnnn1,5.31964,0.93398,0.80647,3.399,74.27,-0.2346,-0.0916,0.1429,1380.9182,0.12464,-430.208867,-430.200574,-430.19963,-430.242675,29.052,-1506.374887567,-1515.39030937,-1524.280229373,-1397.106745397 +gdb_86848,CN1CC(OC1=O)C#C,3.55711,1.15069,0.92668,4.7062,72.29,-0.2524,0.0123,0.2647,1233.0103,0.123794,-437.897082,-437.888424,-437.88748,-437.930799,31.023,-1632.4772136801,-1641.264849716,-1650.154769719,-1523.872348523 +gdb_65047,CC1(CC1)C1(CO1)C#N,2.29185,1.54278,1.22539,3.8754,75.98,-0.2884,0.0035,0.2919,1094.4643,0.146085,-401.927664,-401.918792,-401.917847,-401.961158,33.246,-1788.0009267671,-1798.4320088741,-1808.507293378,-1666.1411890031 +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_124527,CC(C)c1nccnn1,3.49191,1.17131,1.08417,1.9898,80.27,-0.2329,-0.0697,0.1632,1198.2594,0.148194,-398.150087,-398.141614,-398.14067,-398.184023,31.025,-1766.698251235,-1777.3790819241,-1787.454993937,-1644.7556822831 +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_80681,OC1C2CC(C3CO3)C12,2.89762,1.47233,1.22999,3.5259,74.38,-0.2309,0.0807,0.3116,1067.0705,0.159897,-422.964554,-422.95669,-422.955746,-422.997238,30.9,-1823.0780523581,-1835.030216281,-1845.699124299,-1694.076634665 +gdb_62536,CC1(O)C(CC1=O)C#C,2.70472,1.30465,1.08906,1.237,75.52,-0.2379,-0.0328,0.2051,1150.4359,0.131779,-421.796178,-421.786603,-421.785658,-421.830505,35.282,-1717.7632168881,-1726.864607424,-1736.346895923,-1603.1637582541 +gdb_119414,CC12CCC1(CCO)N2,3.15268,0.9371,0.82679,0.5805,83.35,-0.2163,0.0755,0.2917,1481.9559,0.193368,-404.308726,-404.298886,-404.297942,-404.343668,36.653,-2026.4355214971,-2039.8133858681,-2052.261281901,-1878.7424932211 +gdb_131731,c1cc(=O)[nH]nc1CO,4.80938,1.02083,0.84653,4.7646,72.46,-0.2331,-0.0586,0.1745,1277.3215,0.113715,-453.972705,-453.964693,-453.963749,-454.006081,29.119,-1531.327155443,-1539.63098204,-1547.927906038,-1428.8856836841 +gdb_9161,C(C(=O)C#CC#N)O,8.10511,0.77585,0.71121,4.3077,67.85,-0.2916,-0.1057,0.1859,1424.5879,0.069765,-397.378532,-397.370235,-397.369291,-397.412228,27.207,-1211.6157125061,-1216.186488062,-1222.112055549,-1138.8667116091 +gdb_94015,OC1CCC(C=O)C=C1,3.39219,1.00209,0.91416,3.0648,78.42,-0.2414,-0.0311,0.2102,1314.4667,0.159171,-423.044956,-423.036138,-423.035194,-423.079087,32.771,-1873.5310309761,-1884.8845513131,-1895.553459331,-1745.437618806 +gdb_64414,CC1(C)OCCC2CC12,2.33242,1.6449,1.30356,1.2456,84.68,-0.2415,0.0803,0.3218,1119.7671,0.206547,-388.294709,-388.285859,-388.284915,-388.327563,35.66,-2166.2438991881,-2181.132177722,-2194.17306976,-2010.863258153 +gdb_59606,CC(C)C1CNC(=O)O1,3.02024,1.10782,1.00297,4.7909,75.01,-0.2594,0.0556,0.3149,1282.6918,0.171679,-440.349762,-440.340633,-440.339689,-440.383963,33.819,-1915.8527479721,-1927.8990382451,-1939.1609422681,-1780.809673627 +gdb_130769,C1Cc2noc(=O)n2C1,3.26307,1.64246,1.12267,6.3956,66.21,-0.2472,-0.0013,0.246,1017.1239,0.115599,-453.98047,-453.973598,-453.972654,-454.012055,25.892,-1536.1997628281,-1545.2189496851,-1553.515873683,-1432.63442245 +gdb_65122,C1CC1(C2=CCOC2)O,3.46159,1.16074,0.94897,1.4509,79.19,-0.223,0.0185,0.2415,1252.344,0.158775,-423.008545,-422.999952,-422.999008,-423.042128,32.512,-1850.6828007771,-1862.177510639,-1872.846418657,-1722.245513675 +gdb_88293,CN1CC1C(=O)C1CN1,3.97258,0.96519,0.90672,1.7526,80.28,-0.2351,-0.0402,0.1949,1352.2863,0.159228,-419.162522,-419.1536,-419.152656,-419.196803,32.659,-1786.4296442311,-1797.717276123,-1808.386184141,-1658.070168245 +gdb_116801,COC=NCCC(=O)N,6.2861,0.4988,0.4831,3.6094,78.48,-0.2397,0.0221,0.2618,2237.5082,0.156638,-456.371348,-456.360363,-456.359419,-456.410144,36.562,-1780.7939859021,-1790.7864392181,-1801.455347236,-1655.011689379 +gdb_23361,ON=C1C2C3CC1(O)C23,3.08061,1.61775,1.27813,1.0977,71.67,-0.2392,0.0178,0.2571,981.3185,0.123693,-437.786308,-437.778784,-437.777839,-437.817881,30.249,-1562.9655317141,-1572.464762956,-1581.35405545,-1453.015287261 +gdb_95707,CC1COC(=O)CCO1,3.09796,1.25436,0.9643,3.4122,72.38,-0.2608,0.0101,0.2709,1226.265,0.159613,-460.200047,-460.191549,-460.190605,-460.233286,32.093,-1834.1761765321,-1845.7298722401,-1856.3987802581,-1705.2670026621 +gdb_47444,O=C1NCCC1N1CC1,2.70809,1.46079,1.0664,3.0612,76.35,-0.2344,0.0284,0.2628,1152.8745,0.161454,-419.219349,-419.211155,-419.21021,-419.252568,30.916,-1822.0890981741,-1833.8335566181,-1844.501837127,-1693.0632076301 +gdb_76756,CC1C(O)C2(C)OCC12,2.34897,1.59653,1.3596,2.4173,77.58,-0.2431,0.0614,0.3045,1084.584,0.182075,-424.202656,-424.193741,-424.192797,-424.235917,34.603,-1972.1465803621,-1985.216337814,-1997.071237842,-1830.13627359 +gdb_112968,COC1CC(C1)C(C)O,3.97741,0.8298,0.79753,2.0942,83.07,-0.2364,0.0666,0.3031,1569.384,0.203707,-425.407656,-425.397223,-425.396279,-425.443261,38.297,-2100.443305448,-2114.337609726,-2127.378501764,-1946.5329180001 +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_12473,C1COC(=O)C=CN1,3.68873,1.95667,1.35105,6.756,65.92,-0.218,-0.0164,0.2016,871.6183,0.121303,-399.836535,-399.829504,-399.82856,-399.867883,26.134,-1498.3314772051,-1507.250890131,-1515.548441638,-1397.367161632 +gdb_7708,N=C1CCCC(=O)N1,3.30102,1.92768,1.27013,1.5395,68.06,-0.2569,-0.0121,0.2448,925.5078,0.133548,-379.988784,-379.981812,-379.980868,-380.020182,26.618,-1581.5981564511,-1591.443145152,-1600.333692664,-1473.927652195 +gdb_16651,CN1CC2NC2C1=O,3.40951,2.19855,1.49955,4.0554,65.62,-0.2321,0.0215,0.2537,843.1565,0.132632,-379.934648,-379.927536,-379.926592,-379.965954,26.458,-1547.627329227,-1557.384466668,-1566.27501418,-1439.899094143 +gdb_38361,C1C2CC1OC=NCC2,2.29848,2.02624,1.38247,2.248,78.59,-0.244,0.0108,0.2548,993.9861,0.173881,-403.135327,-403.127907,-403.126963,-403.16692,30.076,-1917.9687083201,-1931.088038983,-1942.349943006,-1781.545114175 +gdb_34577,C#CC1=CC=CC=CC1,3.48611,1.25259,0.99317,0.454,97.35,-0.2105,-0.0515,0.159,1183.0107,0.136827,-347.547329,-347.539503,-347.538559,-347.57942,30.896,-1834.959935273,-1845.1600940681,-1854.643010076,-1719.4694138591 +gdb_60783,CN(C=O)C(C#N)C#N,2.23391,1.21204,0.95513,1.2131,68.72,-0.2938,-0.0385,0.2553,1220.6726,0.099406,-432.891607,-432.882309,-432.881365,-432.926634,31.159,-1468.5091119801,-1475.117409259,-1482.821337252,-1373.737055219 +gdb_29782,Cn1cc(c(c1N)O)N,2.50729,1.50651,0.95626,1.8314,76.81,-0.1737,0.0483,0.2219,1209.4666,0.148225,-435.281091,-435.271179,-435.270235,-435.315978,35.69,-1712.228587508,-1722.0058052371,-1732.08171725,-1590.626755943 +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_100829,CC(OC=O)C(O)CO,2.42254,0.95723,0.72096,3.1694,69.67,-0.2759,0.005,0.2809,1527.3624,0.155853,-497.316004,-497.305418,-497.304473,-497.352557,36.846,-1770.2643848821,-1780.507214289,-1791.175494798,-1643.178752166 +gdb_2805,COC1COC1C,4.37528,2.12076,1.60088,2.1281,60.81,-0.2449,0.0757,0.3206,812.4726,0.14708,-346.824672,-346.816827,-346.815882,-346.857051,27.373,-1542.9969403161,-1553.182666404,-1562.666209921,-1432.058369188 +gdb_25459,c1cn(c(n1)C=O)C=O,2.76535,1.41785,0.93729,2.6615,71.29,-0.2678,-0.0938,0.174,1131.6546,0.089581,-452.799169,-452.791655,-452.790711,-452.831766,26.364,-1422.774373533,-1429.613594124,-1436.724526112,-1333.2150340351 +gdb_1663,CNC(=O)C(C)O,4.79153,1.77337,1.42129,4.1609,58.16,-0.2547,0.0223,0.277,875.3358,0.135383,-362.950092,-362.941543,-362.940598,-362.983502,29.409,-1473.094947752,-1481.949727251,-1490.840274763,-1369.18071237 +gdb_67339,CC12C3CC1C3OC2=O,2.88072,1.94011,1.35535,4.2008,71.3,-0.2621,0.0035,0.2656,941.0208,0.137255,-421.826669,-421.819658,-421.818714,-421.857909,28.0,-1736.8965938071,-1747.6069174191,-1757.089833427,-1620.3600148901 +gdb_110881,CCN1C2CC(O)CC12,2.33926,1.39387,1.18419,2.1326,81.74,-0.2144,0.0699,0.2843,1189.3409,0.1951,-404.327835,-404.318835,-404.317891,-404.361551,34.749,-2038.426590978,-2052.331562909,-2064.779458942,-1889.9642366681 +gdb_48957,O=CC12CC3OC1CC23,3.20921,1.65809,1.40893,2.5055,72.31,-0.2497,-0.0359,0.2138,939.4892,0.136918,-421.789915,-421.783036,-421.782092,-421.821384,27.319,-1713.8331280211,-1724.6262828211,-1734.109198829,-1597.440248665 +gdb_72393,CC12CC(O)(CO1)C=C2,3.16349,1.50596,1.40358,1.3046,75.12,-0.2393,0.007,0.2463,1008.6916,0.159093,-423.026056,-423.018128,-423.017184,-423.057638,32.529,-1861.6711108761,-1873.583114223,-1884.252022241,-1731.978178265 +gdb_77217,CC1C(CC1C#N)C=O,3.12475,1.00365,0.88128,3.5756,77.67,-0.2616,-0.0415,0.2201,1329.1646,0.146428,-401.967018,-401.957844,-401.9569,-402.0018,32.714,-1812.6959159531,-1822.9374903421,-1833.013402355,-1691.6444097811 +gdb_46142,C1CC(=O)CCC1C#N,4.01484,0.98837,0.85089,2.5429,76.35,-0.2527,-0.0292,0.2235,1315.7277,0.149259,-402.006068,-401.99785,-401.996905,-402.039209,30.864,-1837.2001424031,-1848.0416153961,-1858.1168999,-1715.1188939621 +gdb_81370,CC1C2CC1C(C)CC2,2.25112,1.52526,1.20339,0.0886,91.63,-0.2683,0.0829,0.3512,1213.489,0.231771,-352.367789,-352.359086,-352.358142,-352.400361,35.624,-2348.4354897571,-2365.1937451111,-2379.420629159,-2179.762953084 +gdb_93628,CC1CCC(C#C)C1C,3.07698,1.13381,0.94787,0.8046,91.18,-0.2538,0.054,0.3079,1337.9823,0.205505,-351.146596,-351.136809,-351.135865,-351.180763,37.754,-2209.977511434,-2224.2784415441,-2237.319333582,-2055.6768133881 +gdb_93432,CC1CCC(=N)OC1=O,2.84934,1.3989,0.98364,3.291,74.46,-0.2722,-0.0163,0.2559,1188.0829,0.148247,-439.149645,-439.141224,-439.140279,-439.183268,31.444,-1790.6201493331,-1801.3336104901,-1811.4088949941,-1668.5853365581 +gdb_103363,COC1(C)C2OC1C=C2,3.13945,1.50844,1.31561,2.5803,75.36,-0.2314,-0.0022,0.2292,1039.0362,0.157635,-422.95942,-422.951022,-422.950078,-422.992262,32.544,-1819.8564211521,-1831.473495269,-1842.142403287,-1690.9541498811 +gdb_68258,CC12CC(C1)C2(C)C#N,2.29049,1.50553,1.4363,4.0504,83.76,-0.2926,0.0308,0.3235,1074.3457,0.170673,-365.989298,-365.980509,-365.979565,-366.022197,34.059,-1963.0100493221,-1975.2709476731,-1986.532851696,-1827.6620056031 +gdb_68116,OC12CC(C1)(C2)N1CC1,4.41922,1.06036,1.04413,0.3595,79.95,-0.2303,0.0776,0.3079,1221.7473,0.171014,-403.06582,-403.057674,-403.05673,-403.098465,32.568,-1874.352440257,-1887.0161993861,-1898.278103409,-1738.58898558 +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_130298,c1c[nH]c2c1onc2N,3.47733,1.65056,1.12144,4.9245,70.65,-0.2123,0.0003,0.2126,997.5538,0.104412,-432.86656,-432.859677,-432.858733,-432.897555,27.182,-1452.791894057,-1460.915625571,-1468.619553564,-1355.489721008 +gdb_126182,CCC(O)C1=NON=C1,4.00096,0.97137,0.84835,2.8765,70.04,-0.2821,-0.0507,0.2314,1354.4119,0.134967,-455.105275,-455.096455,-455.095511,-455.139779,31.421,-1614.1734036591,-1623.7473084721,-1633.23022448,-1499.0688002801 +gdb_124515,Cc1c(c[nH]n1)C(C)C,2.46753,1.31935,0.9874,1.8741,84.63,-0.2269,0.0318,0.2587,1286.875,0.182899,-383.310707,-383.301037,-383.300093,-383.345554,35.756,-2015.750298245,-2028.3462864021,-2040.20118643,-1874.6310542531 +gdb_76745,OC1C(O)C2(O)CC12O,2.12787,1.75957,1.17539,1.9667,64.26,-0.2379,0.0546,0.2925,1053.2912,0.133322,-496.048839,-496.039627,-496.038682,-496.082229,34.946,-1602.9585628111,-1612.286484096,-1621.768772595,-1487.2590809001 +gdb_125307,CC1=CCc2c1c[nH]n2,3.17045,1.59732,1.07628,1.9682,81.88,-0.2028,0.0047,0.2075,1087.9219,0.13886,-380.907517,-380.90017,-380.899226,-380.939027,28.954,-1763.430184363,-1773.9296649511,-1783.412580959,-1646.9588663821 +gdb_32091,CCc1cc(cnc1)C,2.94533,1.15094,0.89087,2.4696,89.75,-0.2429,-0.0182,0.2247,1372.9404,0.172061,-366.088499,-366.079443,-366.078499,-366.123498,32.988,-2025.259569631,-2037.3529230791,-2048.614827102,-1891.229294812 +gdb_97381,CN=COC1(C)CC1C,2.70183,0.98412,0.82956,2.9073,87.38,-0.2432,0.0278,0.271,1514.0498,0.191027,-404.338233,-404.327714,-404.32677,-404.373709,38.385,-2044.95142956,-2057.90321532,-2070.351111353,-1897.59349109 +gdb_91816,CC12CC1CC(O)C=C2,3.24423,1.22845,1.04357,1.385,84.17,-0.2328,0.0186,0.2514,1224.1531,0.183089,-387.091469,-387.082769,-387.081825,-387.124336,34.503,-2039.0515899421,-2052.2568893381,-2064.111789366,-1897.0500682961 +gdb_23594,ON=C1C2CC2N2CC12,3.08851,1.5025,1.15653,0.9151,75.97,-0.2363,-0.0059,0.2304,1055.5286,0.137206,-417.919853,-417.912577,-417.911633,-417.951397,29.351,-1634.495282624,-1645.0386888421,-1654.52160485,-1517.789276277 +gdb_46585,O=C1CCC23CC12CO3,2.72244,1.79821,1.42844,2.2706,71.43,-0.2363,-0.0196,0.2167,943.4777,0.13711,-421.797065,-421.790023,-421.789079,-421.828388,28.259,-1718.319817371,-1729.0106882041,-1738.493604212,-1601.8353217011 +gdb_56124,CC(=O)CNC(=N)C=O,4.81237,0.7026,0.61892,3.3778,73.48,-0.2398,-0.0675,0.1723,1722.6725,0.132744,-455.177704,-455.167556,-455.166612,-455.214782,34.303,-1659.6232530201,-1668.363825881,-1677.846741889,-1546.1338578071 +gdb_30047,Cn1cncc(c1=O)N,2.4535,1.8872,1.07478,1.0709,76.74,-0.2008,-0.0241,0.1766,1066.0663,0.126675,-434.139652,-434.131585,-434.130641,-434.172146,30.387,-1623.816961971,-1632.974828317,-1641.86474832,-1514.084463141 +gdb_89929,CC1CC2(OCC12)C#N,3.25525,1.29301,1.09676,4.7944,76.51,-0.2698,-0.0013,0.2685,1140.7224,0.147749,-401.929386,-401.921114,-401.92017,-401.96258,31.131,-1789.0814972651,-1799.889084772,-1809.964996785,-1667.033506801 +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_44614,O=C1OC2C3CCN1C23,2.88853,2.08219,1.59217,4.629,65.94,-0.2606,0.0171,0.2777,852.9755,0.127949,-437.907414,-437.901255,-437.900311,-437.93791,25.136,-1638.9606366681,-1649.316417695,-1658.206337698,-1528.334565022 +gdb_66853,CC12C3CC1C1C(C3)N21,2.49132,2.06963,1.83061,1.5292,80.52,-0.2218,0.0843,0.3062,903.4372,0.173839,-365.975803,-365.968978,-365.968034,-366.006429,29.073,-1954.541815367,-1968.0351413941,-1979.297045417,-1817.7674436911 +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_20646,CC1=CC(=O)ON=N1,4.11877,1.88,1.30117,4.7289,60.09,-0.2764,-0.1039,0.1725,863.7057,0.082269,-414.645094,-414.638176,-414.637232,-414.676385,24.801,-1229.938975306,-1236.263011008,-1242.7815745,-1148.687227459 +gdb_24938,c1coc2c1NC(=O)C2,4.99165,1.29092,1.03225,3.0184,68.61,-0.2024,-0.0045,0.1978,1059.428,0.102969,-436.739811,-436.732888,-436.731944,-436.771429,26.394,-1534.130865655,-1542.230124318,-1549.934052311,-1437.5798208791 +gdb_22138,CC(=NO)C#CCC#C,5.24312,0.58894,0.53293,0.1964,87.35,-0.2305,-0.027,0.2035,1966.0021,0.119945,-400.646097,-400.635665,-400.63472,-400.684049,35.768,-1611.657720078,-1619.332782657,-1628.222075151,-1505.966379208 +gdb_132477,c1c(oc(=O)c(n1)O)F,3.25749,1.4385,0.99785,3.1409,58.36,-0.2402,-0.0738,0.1664,1029.7679,0.065253,-533.832116,-533.825275,-533.824331,-533.863677,25.547,-1222.4841683861,-1227.967969537,-1233.8929095151,-1145.5289746621 +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_18463,COC1C2OC(=O)C12,4.09196,1.65743,1.54719,4.6717,57.98,-0.2678,-0.0005,0.2672,855.2092,0.106059,-419.650916,-419.643767,-419.642822,-419.682806,25.625,-1394.1248226291,-1402.0816367491,-1409.7855647421,-1300.2381810671 +gdb_74174,NC1=CC(=[NH2+])O[C-]1C=O,2.32125,1.49045,0.90895,6.3229,78.18,-0.1942,-0.0217,0.1725,1203.8603,0.113048,-453.988312,-453.979898,-453.978954,-454.021048,31.785,-1541.120688406,-1549.172256385,-1557.469180383,-1438.277610887 +gdb_40399,C1OC1C12OC1C1NC21,4.12685,1.26201,1.15111,1.8204,67.78,-0.2265,0.0484,0.2749,1068.7271,0.123181,-437.744817,-437.7375,-437.736556,-437.777273,28.172,-1536.9295557951,-1546.5586814,-1555.448601403,-1427.533401789 +gdb_14259,OC1CC2C1OC2=N,4.06181,1.79733,1.60188,1.6613,61.82,-0.2654,0.0166,0.282,823.4852,0.119878,-399.776813,-399.770131,-399.769187,-399.807749,25.839,-1460.8553847071,-1469.993798274,-1478.291349781,-1359.632535426 +gdb_77517,OC1C2(O)CC1(O)C=C2,2.46225,1.78885,1.31511,3.6842,68.76,-0.2378,0.0047,0.2425,981.7777,0.133789,-458.914097,-458.905588,-458.904643,-458.946418,33.609,-1655.0825978961,-1664.8522855171,-1674.3345740161,-1538.968332536 +gdb_93539,CC1CCC(=O)OC=N1,3.2138,1.25158,0.98566,3.0649,74.78,-0.2589,-0.0219,0.237,1203.2329,0.148115,-439.129246,-439.120865,-439.119921,-439.162686,31.215,-1777.8195932421,-1788.558154759,-1798.634066772,-1655.6699463201 +gdb_29643,CN1C(=N)OC(N)=C1O,2.45077,1.67259,1.00579,3.5505,70.06,-0.1756,0.0567,0.2324,1127.4601,0.124371,-471.220012,-471.210815,-471.20987,-471.255333,32.953,-1537.567732448,-1546.015886115,-1554.905178609,-1429.353177889 +gdb_45265,O=C1NC2CN3CC3C12,3.18091,1.63545,1.34029,2.9146,71.05,-0.2262,0.0259,0.2521,960.899,0.138778,-418.003908,-417.996961,-417.996017,-418.035313,27.661,-1687.2405516191,-1697.990408298,-1707.473324306,-1570.447321521 +gdb_68821,CC12CC1(O)CN2C=O,2.90455,1.26666,1.04336,4.1934,74.74,-0.2306,0.0232,0.2538,1176.1911,0.145866,-439.070562,-439.061532,-439.060587,-439.104284,33.395,-1740.9948550861,-1751.326163262,-1761.401447766,-1619.022165702 +gdb_16108,C#CC12CC1OCC2,4.46814,1.63766,1.44274,1.0112,70.98,-0.2274,0.0485,0.2759,891.2049,0.130809,-346.558188,-346.551118,-346.550174,-346.589158,27.743,-1608.946253689,-1618.731001526,-1627.621549038,-1501.6233894191 +gdb_65666,CC1(OC=N)C2CC1C2,3.30385,1.24289,1.05901,3.4776,81.68,-0.2568,0.0258,0.2826,1196.3791,0.170968,-403.09452,-403.08609,-403.085146,-403.127673,32.622,-1892.361948557,-1904.84749513,-1916.109399153,-1756.917268452 +gdb_96861,CN=C1OC(C)C1C=O,2.70571,1.19602,0.92163,1.5908,76.22,-0.2525,-0.0357,0.2167,1297.2366,0.144936,-439.091753,-439.082067,-439.081123,-439.127175,33.428,-1754.292398305,-1764.212060577,-1774.28797259,-1633.386474221 +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_128863,c1c(nn[nH]1)C#CC#N,9.8307,0.6763,0.63277,7.1262,82.34,-0.2667,-0.0681,0.1986,1580.1995,0.06804,-410.57373,-410.566636,-410.565692,-410.606126,25.008,-1257.4527349201,-1262.7784038031,-1268.703343781,-1181.0340613911 +gdb_98255,CN(C(=O)N)C(=O)OC,3.30643,1.1571,0.86649,2.8907,67.44,-0.2637,0.0127,0.2764,1290.6816,0.134954,-492.366474,-492.356544,-492.3556,-492.401944,34.344,-1641.4022741871,-1650.2790165011,-1659.761932509,-1526.64782083 +gdb_4516,c1c(c([nH]c1O)O)N,3.72132,1.71506,1.18065,0.5265,60.51,-0.1588,0.0619,0.2208,942.9464,0.107097,-415.872417,-415.864174,-415.86323,-415.904386,30.5,-1372.243583799,-1379.513275564,-1387.217831066,-1278.046325282 +gdb_119389,OCCC12CC(O1)C2O,3.23875,0.99101,0.87886,0.8045,71.79,-0.2509,0.0743,0.3252,1353.634,0.158124,-460.089199,-460.080383,-460.079438,-460.123232,33.313,-1764.6180589001,-1775.972206746,-1786.640487255,-1636.207127176 +gdb_55695,CC1(CCC1)OC(=O)N,3.24033,1.08029,1.0559,2.2436,75.31,-0.2602,0.0582,0.3185,1258.5707,0.170073,-440.330813,-440.321406,-440.320462,-440.364881,35.626,-1903.9620799311,-1915.8339227021,-1927.0958267251,-1768.8355468891 +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_1441,C#CCC(=O)CO,8.90421,1.31044,1.16982,4.03,56.49,-0.2491,-0.0164,0.2327,951.6106,0.097813,-344.419977,-344.411819,-344.410875,-344.45308,27.616,-1289.732425389,-1296.167530184,-1303.27971719,-1205.990094321 +gdb_33716,C#CC12CC(C1)(C2)C#C,6.21028,0.91763,0.91762,0.0004,89.8,-0.255,0.0295,0.2846,1289.9511,0.134573,-347.442187,-347.434014,-347.43307,-347.474573,32.491,-1768.982383995,-1778.9647971671,-1788.447713175,-1653.6769777361 +gdb_132799,c1c(c(c(cn1)N)F)N,2.31339,1.85958,1.03293,2.9666,73.69,-0.2039,0.0007,0.2045,1070.6622,0.114221,-458.14672,-458.138848,-458.137904,-458.178594,30.796,-1531.692365681,-1540.084043538,-1548.380967536,-1428.343515908 +gdb_70601,CC12CC1OCC2(C)O,2.06612,1.83448,1.41815,2.6267,76.99,-0.2242,0.0611,0.2853,1051.2935,0.181244,-424.218451,-424.209349,-424.208405,-424.251301,35.947,-1982.0580850171,-1995.010498286,-2006.8653983141,-1839.789872046 +gdb_13530,OC1C[NH2+]C1C([O-])=O,3.15242,1.97206,1.46783,4.7926,56.59,-0.2519,0.0088,0.2606,853.4386,0.119698,-436.945241,-436.937833,-436.936889,-436.977629,27.06,-1429.8696177961,-1438.5518323201,-1446.849383827,-1329.301887911 +gdb_63833,CC1(C)CC2NC(=O)C12,2.68975,1.49521,1.21334,3.6129,78.98,-0.2418,0.0279,0.2697,1102.6333,0.170767,-403.165572,-403.156939,-403.155995,-403.198479,33.694,-1936.947718025,-1949.3058802711,-1960.567784294,-1801.3486707061 +gdb_123787,c1cnoc1NC2CC2,5.26947,0.99033,0.86643,3.8594,76.7,-0.2075,0.017,0.2245,1314.099,0.137099,-417.981535,-417.973633,-417.972689,-418.014947,29.587,-1673.2012927621,-1683.3518783461,-1692.834794354,-1557.6674732271 +gdb_105865,OCC12C(O)C1NC2=O,2.21321,1.5577,1.2689,2.8208,65.21,-0.2537,-0.0021,0.2517,1046.0467,0.123837,-474.998978,-474.990452,-474.989508,-475.03245,31.418,-1559.7420179811,-1568.611857696,-1577.501777699,-1450.727389447 +gdb_47399,C1CC(=O)C2(C1)CCC2,2.58494,1.52085,1.16958,2.6722,82.1,-0.2319,-0.0158,0.2161,1137.3451,0.183916,-387.121457,-387.113176,-387.112231,-387.154563,32.237,-2057.8693298341,-2071.3375555011,-2083.19182802,-1916.017782839 +gdb_100520,COC(C)C(=O)C(C)=O,2.16022,1.35934,0.94735,0.8074,73.76,-0.2363,-0.077,0.1593,1299.3545,0.154211,-460.183561,-460.17259,-460.171646,-460.220675,37.208,-1823.8310631581,-1833.8329291091,-1844.5018371271,-1697.3534866631 +gdb_133265,CN=c1cconc1F,3.14686,1.46864,1.0076,1.5068,72.22,-0.2379,-0.0604,0.1775,1092.4972,0.099552,-477.933211,-477.925399,-477.924455,-477.966211,28.349,-1409.984485095,-1417.5252607481,-1425.2291887411,-1314.079774589 +gdb_97012,CN=C1CN=C(N1)C#C,3.69868,1.05747,0.83087,3.3562,83.08,-0.2286,-0.0428,0.1857,1336.7093,0.123168,-396.915734,-396.906734,-396.90579,-396.949923,32.144,-1619.982254472,-1628.55528243,-1637.445202433,-1511.569407069 +gdb_111229,COC1C2CC=CC1O2,2.66551,1.53322,1.45264,1.7062,75.39,-0.2357,0.0052,0.2409,1024.2083,0.160093,-422.997699,-422.989842,-422.988898,-423.030141,30.413,-1843.8768381631,-1855.833394649,-1866.502302667,-1714.723563292 +gdb_24103,c1c[nH]cc1OCC#N,7.24619,0.77444,0.70276,5.9763,73.06,-0.211,0.0094,0.2205,1491.62,0.113516,-416.832792,-416.824665,-416.823721,-416.866339,29.439,-1580.206341489,-1588.43863206,-1596.735556058,-1478.128197441 +gdb_120408,COCC1CC(=O)C1O,2.81752,0.97327,0.87294,1.5586,72.81,-0.2514,-0.0292,0.2222,1402.7759,0.156578,-460.149771,-460.139937,-460.138993,-460.18523,34.64,-1802.6275340481,-1813.342877732,-1824.0117857501,-1675.111430158 +gdb_21083,CN1N=CC=NC1=N,3.46288,2.49998,1.46502,2.3603,69.35,-0.2218,-0.0742,0.1476,806.339,0.109519,-374.907536,-374.900821,-374.899877,-374.938532,24.889,-1370.081815294,-1378.310340811,-1386.014896313,-1275.169824026 +gdb_30208,CC1CC2=COC=C2N1,3.74702,1.32737,1.12977,2.0838,77.97,-0.1885,0.0283,0.2168,1105.2664,0.15052,-401.972335,-401.964942,-401.963998,-402.004071,29.638,-1816.0323813061,-1827.3915492241,-1837.467461237,-1693.0694827201 +gdb_73209,CC12CNC1CN=CO2,2.42905,1.7884,1.45592,3.2563,75.6,-0.2266,0.0357,0.2622,993.8199,0.161123,-419.200131,-419.192248,-419.191303,-419.232428,30.678,-1810.029630212,-1821.9692439551,-1832.637524464,-1680.4251763701 +gdb_25935,c1cn(c(n1)O)C(=O)N,2.95355,1.66852,1.06839,5.9697,64.91,-0.2185,-0.0225,0.196,1028.5763,0.102801,-470.084584,-470.077085,-470.076141,-470.11671,28.504,-1452.92806351,-1460.664621971,-1468.368549964,-1356.079579468 +gdb_93299,OC1CCC(=O)C11CC1,2.21014,1.83222,1.12655,3.4869,76.2,-0.2372,-0.0137,0.2236,1092.828,0.159415,-423.050077,-423.041629,-423.040684,-423.08306,32.614,-1876.744504565,-1888.3302032321,-1898.998483741,-1747.930712063 +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_10125,OCC(CC=O)C=O,3.06409,1.31983,1.10054,3.3591,61.66,-0.2516,-0.0269,0.2247,1091.9366,0.126954,-420.887053,-420.877884,-420.876939,-420.922005,30.76,-1541.960295448,-1550.426646876,-1559.316566879,-1436.6241246721 +gdb_9678,CCC1(O)CC1OC,3.00106,1.39149,1.23134,0.8127,71.86,-0.2352,0.0719,0.3071,1111.8812,0.174173,-386.113928,-386.104332,-386.103388,-386.14804,34.86,-1820.317012758,-1832.070256328,-1843.33278786,-1687.96783455 +gdb_108288,COC12CNC1C(=O)C2,2.85513,1.37259,1.08516,3.7927,72.4,-0.2232,-0.022,0.2012,1139.5093,0.146252,-439.042149,-439.03356,-439.032616,-439.075554,32.02,-1723.165441869,-1733.773481514,-1743.849393527,-1600.9938321321 +gdb_14785,C(CCOC=O)CO,9.99249,0.56349,0.55382,3.8475,66.77,-0.2745,0.0088,0.2833,1906.7398,0.151657,-422.093245,-422.083557,-422.082613,-422.129516,32.069,-1671.0050112621,-1680.9227910071,-1690.999330529,-1553.125563085 +gdb_125603,Cc1c(c([nH]n1)C#C)N,3.39685,1.26928,0.93045,1.9179,84.35,-0.1959,-0.008,0.1879,1212.9736,0.124221,-396.925658,-396.916531,-396.915587,-396.959203,33.656,-1626.209653788,-1634.7029881031,-1643.592908106,-1517.392690589 +gdb_47316,C1COC(=O)COC1=O,3.04286,1.3548,1.0345,3.7642,62.51,-0.2781,-0.0221,0.2559,1099.1937,0.113105,-494.95169,-494.943925,-494.942981,-494.984861,28.113,-1542.3393108841,-1550.798132204,-1559.095056202,-1439.8733662741 +gdb_57557,CC(C)(CNCC#N)O,3.87071,0.68096,0.66323,4.9616,80.7,-0.2424,0.0271,0.2696,1758.4199,0.180076,-420.414827,-420.403994,-420.40305,-420.450979,39.027,-1944.410682562,-1956.276250243,-1968.131150271,-1803.854314143 +gdb_105466,OCC1(CCC#C)CN1,2.86086,0.86531,0.72558,1.8188,81.43,-0.2475,0.0542,0.3017,1575.3449,0.168904,-403.080497,-403.070297,-403.069353,-403.116619,36.964,-1883.56238985,-1894.937245493,-1906.199149516,-1749.9807839661 +gdb_29442,OC1=COC(OC=N)=N1,6.99571,0.88166,0.78608,2.6487,64.58,-0.2216,-0.0165,0.2051,1339.8885,0.089117,-489.900646,-489.892791,-489.891847,-489.934017,27.903,-1349.7762515631,-1356.400864076,-1363.511796064,-1260.446580359 +gdb_39503,C1C2COCOCCN12,2.38888,1.75972,1.20658,1.8108,74.64,-0.2261,0.0809,0.307,1064.0422,0.173522,-440.229791,-440.222026,-440.221082,-440.261887,30.756,-1840.5698657331,-1853.472078282,-1864.733982305,-1704.205884943 +gdb_9566,CC1(NC1C#N)C#C,4.50726,1.32104,1.23044,4.4409,70.25,-0.2667,-0.0072,0.2596,987.1647,0.10553,-341.538147,-341.530024,-341.52908,-341.57047,29.489,-1435.837855895,-1443.1841037581,-1450.88865926,-1342.374782908 +gdb_37736,C1C2C3C4OCCC13C24,3.41261,1.88132,1.47392,1.3465,78.48,-0.2355,0.0949,0.3304,918.9765,0.16242,-385.814696,-385.808416,-385.807472,-385.84491,27.128,-1865.7166613991,-1878.6634270871,-1889.332335105,-1735.4213201481 +gdb_67645,CC12C3OC4CC(C13)C24,3.26033,1.76605,1.58006,1.5327,77.59,-0.2202,0.0887,0.3089,931.1972,0.161352,-385.847374,-385.840625,-385.83968,-385.878062,28.431,-1886.2224005011,-1898.874864468,-1909.543144977,-1756.224498516 +gdb_70869,CC12CC3(O)CC1(C)C23,2.66493,1.56594,1.18045,1.1438,83.0,-0.2303,0.0802,0.3105,1125.9693,0.180782,-387.05232,-387.043241,-387.042297,-387.085203,35.705,-2014.4852401011,-2027.4527135861,-2039.307613614,-1872.493758599 +gdb_82732,OC1C2CC3C2N3C1=O,2.79958,1.9492,1.48933,3.1781,66.94,-0.2558,-0.0214,0.2344,889.1003,0.125815,-437.8667,-437.859919,-437.858975,-437.897752,27.257,-1613.4122352421,-1623.377705671,-1632.267625674,-1503.1350586001 +gdb_44523,N=C1OC2C3OC3C2=C1,4.5556,1.37496,1.23646,3.6906,70.8,-0.251,-0.0512,0.1998,975.1872,0.101841,-436.620792,-436.614389,-436.613444,-436.65166,25.309,-1459.445371984,-1467.870935327,-1475.574235811,-1362.423695458 +gdb_116031,CC1C=CCOC1CO,2.42636,1.39022,1.00279,2.2665,80.06,-0.2495,0.0176,0.2671,1238.0142,0.18316,-424.230438,-424.221464,-424.220519,-424.263895,34.452,-1989.5800354001,-2002.6127698211,-2014.4670423401,-1847.692720392 +gdb_61292,CN(CC#N)CC(=O)N,4.09739,0.76488,0.74547,0.4194,73.71,-0.2457,0.004,0.2496,1526.474,0.146559,-435.295491,-435.285502,-435.284558,-435.331171,35.28,-1721.2647171081,-1730.993616644,-1741.069528657,-1600.16050018 +gdb_84106,CC1=CC(O)C2(O)CC12,2.48982,1.47796,1.11973,1.8052,77.18,-0.2268,0.0098,0.2366,1145.8561,0.158165,-423.019924,-423.011064,-423.01012,-423.052831,34.521,-1857.8232256881,-1869.150390647,-1879.819298665,-1728.9617425021 +gdb_16729,N#CC1CC2CC2N1,3.71527,1.76854,1.725,3.2365,67.38,-0.2342,0.0271,0.2613,827.8536,0.133476,-342.783249,-342.776526,-342.775582,-342.814083,26.066,-1589.298946899,-1599.30081285,-1608.191360362,-1481.530551239 +gdb_83565,OC1C2CCC1C2C=O,2.79699,1.41401,1.19925,3.6831,75.1,-0.252,-0.027,0.2249,1089.4604,0.16025,-423.021361,-423.013347,-423.012402,-423.053983,31.06,-1858.7249561211,-1870.5829936941,-1881.251274203,-1729.6846328701 +gdb_131557,OC1COC2=C1NN=N2,3.1717,1.64697,1.1683,6.2628,63.74,-0.2263,-0.0161,0.2102,980.5813,0.103206,-469.971984,-469.964904,-469.963959,-470.003916,26.382,-1382.2705501101,-1390.270034842,-1397.973335326,-1285.3003293221 +gdb_57052,CC(C#N)C1COC1C,2.36764,1.31962,0.92826,2.9203,78.63,-0.2556,0.0294,0.2851,1282.1691,0.169997,-403.151367,-403.141679,-403.140735,-403.186688,34.753,-1928.03395268,-1939.7300929311,-1950.991996954,-1793.949712087 +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_16817,CC1NC(=O)C2NC12,3.58349,2.00607,1.48299,4.2656,64.94,-0.2319,0.0222,0.2542,855.9073,0.132596,-379.939646,-379.932626,-379.931682,-379.970734,27.052,-1550.763619209,-1560.5784874781,-1569.46903499,-1442.898587163 +gdb_91897,OC1CN2CC2C(=O)C1,2.37065,1.60365,1.06391,1.7078,72.7,-0.2383,-0.024,0.2143,1116.2935,0.148357,-439.076621,-439.068557,-439.067613,-439.109285,31.064,-1744.796932117,-1755.7344139871,-1765.810326,-1622.1603382111 +gdb_104784,CCC1(CC2OC12)OC,2.33116,1.43864,1.15831,1.3186,77.74,-0.2432,0.0809,0.3242,1178.3537,0.180378,-424.176534,-424.167136,-424.166192,-424.210451,35.306,-1955.7547902641,-1968.5214608691,-1980.3763608971,-1814.156129396 +gdb_45225,O=C1OC2CC3CN1C23,3.07235,1.97132,1.53011,5.0709,66.66,-0.2526,0.0176,0.2701,867.7402,0.127545,-437.89055,-437.884366,-437.883422,-437.921143,25.047,-1628.3783248921,-1638.718418194,-1647.608338197,-1517.813121619 +gdb_18861,OC1C2C3C1N=CN23,4.52823,2.25501,1.88496,1.1795,59.59,-0.2416,-0.0124,0.2292,702.1567,0.10911,-378.662638,-378.65684,-378.655896,-378.692218,23.292,-1377.2812260511,-1386.08580483,-1393.790360332,-1281.8408722051 +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_28452,Cc1cc(c(nc1)C)O,3.09167,1.33166,0.94168,1.092,83.95,-0.2225,-0.0143,0.2082,1243.4154,0.147641,-402.025356,-402.016513,-402.015569,-402.058954,32.874,-1849.303535995,-1859.752815863,-1869.828727876,-1727.5090591671 +gdb_42484,O=C(OCC1CN1)C#N,4.51757,0.75543,0.67403,4.3081,68.77,-0.2691,-0.0724,0.1967,1582.3147,0.112003,-453.939645,-453.930867,-453.929922,-453.974883,29.999,-1510.5817079031,-1518.4048626061,-1526.701159095,-1409.3086579021 +gdb_27912,c1c(nc(nc1O)O)N,2.07276,1.86894,0.98316,1.726,68.41,-0.226,0.0051,0.2311,1104.7507,0.1038,-470.100565,-470.09317,-470.092225,-470.132155,29.121,-1462.9562848391,-1470.758104236,-1478.46140472,-1365.771455973 +gdb_16111,C#CC12CCCC1O2,4.6283,1.63023,1.4225,1.8835,71.03,-0.2509,0.0272,0.278,900.9724,0.130654,-346.569743,-346.562674,-346.56173,-346.600728,27.648,-1616.1971201841,-1625.9824955301,-1634.873043042,-1508.8836685491 +gdb_121186,CCOC1CCC1C#C,2.46519,1.08992,0.83547,1.6037,85.6,-0.2425,0.0522,0.2948,1458.9829,0.180325,-387.040485,-387.030535,-387.029591,-387.075985,36.338,-2007.058671086,-2019.479584232,-2031.33448426,-1866.709380637 +gdb_133725,CN=COCC(F)(F)F,3.8293,0.77274,0.74464,2.6711,59.25,-0.2631,0.015,0.2781,1508.731,0.107012,-585.443361,-585.434082,-585.433138,-585.478953,31.663,-1411.898387545,-1419.40653273,-1427.703456728,-1310.9052065581 +gdb_79580,CC1C2N3CC3(C)C12C,2.04146,1.69473,1.49214,1.6475,86.02,-0.2243,0.0872,0.3115,1090.9625,0.193137,-367.1634,-367.154143,-367.153199,-367.196529,35.999,-2071.918001326,-2085.662330953,-2098.110226986,-1923.343322905 +gdb_131904,c1c(nc(o1)N(=O)=O)N,4.53057,1.16192,0.92555,5.8548,65.53,-0.2382,-0.0966,0.1416,1143.7018,0.077706,-505.873724,-505.866348,-505.865403,-505.906156,26.645,-1184.278282921,-1190.314291992,-1196.831600466,-1100.736754733 +gdb_31432,COc1ccoc(=O)n1,3.06629,1.40998,0.97175,4.7842,67.81,-0.2595,-0.055,0.2045,1131.3852,0.101328,-473.885313,-473.877645,-473.876701,-473.917942,27.706,-1488.75882741,-1496.389964359,-1504.0938923521,-1392.586170561 +gdb_60319,CC(O)CNC(=N)C#N,3.78223,0.75133,0.64175,4.617,77.6,-0.2461,-0.0355,0.2106,1692.4766,0.146477,-435.2822,-435.27202,-435.271076,-435.318302,35.91,-1712.924494989,-1722.533540306,-1732.609452319,-1592.0850868591 +gdb_27362,CC1=NC(=N)C=C(O)O1,2.02776,1.87911,0.98124,5.3247,73.48,-0.2208,-0.0246,0.1962,1139.2926,0.112708,-453.991552,-453.98343,-453.982486,-454.024302,30.142,-1543.153817566,-1551.388618173,-1559.685542171,-1440.319525173 +gdb_121526,C(CC#CC(=O)N)CO,5.66418,0.46119,0.42991,5.2415,80.42,-0.2493,-0.0151,0.2342,2420.5034,0.145092,-439.084783,-439.073638,-439.072693,-439.124734,36.868,-1749.9186605751,-1758.922787216,-1768.99807172,-1631.854724752 +gdb_42782,O=C1C2CC3OCC13O2,2.56,1.97931,1.61132,2.2714,65.0,-0.2556,-0.0269,0.2287,868.7819,0.112766,-457.67423,-457.667564,-457.66662,-457.705172,26.432,-1504.9065165071,-1514.0555977271,-1522.3525217251,-1401.297878008 +gdb_49916,N=C1C(CN1C=O)C=O,3.30368,1.11364,0.95389,3.4631,70.23,-0.2636,-0.0484,0.2152,1205.776,0.111741,-453.96855,-453.960075,-453.959131,-454.00265,29.295,-1528.719855548,-1536.733145478,-1545.030069476,-1426.732700305 +gdb_43765,O=C1CC2(CN12)C1CO1,3.55796,1.2305,1.14383,4.2317,68.77,-0.2526,-0.0145,0.2381,1091.2605,0.123657,-437.837557,-437.82989,-437.828946,-437.870275,28.734,-1595.124740455,-1604.53423791,-1613.424157913,-1485.8929938071 +gdb_97612,CCC#CC(C)OC=O,2.16111,0.80071,0.61257,4.3942,82.89,-0.2642,0.0049,0.2691,1838.2986,0.155798,-423.029123,-423.018285,-423.017341,-423.067906,36.433,-1863.5956809791,-1873.6816331361,-1884.350541154,-1738.4214406771 +gdb_65189,CC1(CN1)C1NC1C=O,2.59755,1.17275,1.07534,4.2235,77.17,-0.235,-0.0168,0.2182,1227.5756,0.158428,-419.160904,-419.151812,-419.150868,-419.19543,33.543,-1785.414334669,-1796.595290031,-1807.264198049,-1657.208598388 +gdb_37378,C1C2C3C4NC4C1CN23,2.87842,2.03793,1.83368,1.9211,76.29,-0.2238,0.0699,0.2937,853.9903,0.165084,-382.039387,-382.033438,-382.032494,-382.069214,26.458,-1845.837176279,-1858.9910199371,-1869.659927955,-1714.938798879 +gdb_110685,COC1C2C3CCN2C13,4.78091,1.12917,1.07032,1.1574,79.48,-0.2327,0.0886,0.3213,1202.8511,0.17253,-403.07734,-403.069667,-403.068722,-403.109635,30.02,-1881.5813439371,-1894.5419148231,-1905.803191337,-1745.5982611101 +gdb_97014,CN=C1CN=C(N1)C=O,3.10058,1.15499,0.85044,0.6004,76.04,-0.2381,-0.0856,0.1525,1299.4337,0.123739,-434.097077,-434.088304,-434.087359,-434.131285,30.722,-1597.100766296,-1605.815611288,-1614.704903782,-1488.443817892 +gdb_122503,OCCCC1CC1C=O,4.21569,0.57058,0.52667,2.7772,81.67,-0.2452,-0.0166,0.2286,2052.2564,0.18059,-424.219752,-424.209462,-424.208518,-424.25629,36.327,-1982.8744742261,-1995.0814068031,-2006.936306831,-1842.920514447 +gdb_15036,C1CC1C(C=O)C=O,2.20765,1.84078,1.10367,3.2673,66.89,-0.2497,-0.0538,0.1958,1057.4334,0.127669,-383.736135,-383.727565,-383.726621,-383.77083,29.265,-1583.933744949,-1592.776601777,-1601.667149289,-1478.692328032 +gdb_914,N=C1NC=NC=N1,6.10992,2.93275,1.98159,2.5204,55.13,-0.2379,-0.0605,0.1774,590.8998,0.082644,-335.656557,-335.651353,-335.650409,-335.685593,19.148,-1116.780904845,-1123.29131072,-1129.217505716,-1043.137076114 +gdb_12962,CC1C2CC(C)C12C,2.1738,2.09161,1.69436,0.2278,82.25,-0.2384,0.0842,0.3226,978.876,0.199627,-313.05229,-313.043399,-313.042455,-313.084843,34.248,-2054.6476986281,-2068.6216965491,-2081.070220091,-1908.461319461 +gdb_46132,O=C1OCC(CC#N)O1,3.47322,1.08854,0.89266,6.0257,62.04,-0.3085,0.0103,0.3187,1222.6672,0.101728,-473.883656,-473.875843,-473.874899,-473.917334,27.223,-1487.7190449971,-1495.2591931411,-1502.963121134,-1392.2046450891 +gdb_48054,O=CC(=O)C(=O)C1CN1,3.13484,1.08796,0.94035,1.2163,65.46,-0.2545,-0.1213,0.1332,1229.8123,0.098364,-473.808685,-473.799814,-473.79887,-473.84382,29.747,-1440.6740677581,-1447.5503113801,-1455.2542393731,-1346.073948463 +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_73178,CC12OCC1OC2C#C,2.46874,1.51482,1.38595,1.5634,74.14,-0.2445,0.0154,0.2599,1034.4864,0.1337,-421.747928,-421.739521,-421.738577,-421.7809,31.7,-1687.4859076381,-1697.3202286861,-1706.803144694,-1572.036174309 +gdb_47884,C1COC(=O)C(=O)CO1,2.38462,1.75593,1.13135,4.6128,62.47,-0.2556,-0.0825,0.1731,1030.4836,0.112095,-494.911892,-494.90382,-494.902876,-494.945488,28.627,-1517.3657077021,-1525.631883759,-1533.928807757,-1415.1664544171 +gdb_90485,CC1CN2C(C3CO3)C12,2.65291,1.48813,1.24363,1.2777,78.35,-0.2258,0.0793,0.3052,1099.0458,0.171302,-403.068683,-403.060327,-403.059383,-403.10171,31.969,-1876.1489985241,-1888.680980763,-1899.942884786,-1740.6252522851 +gdb_38140,C1OC2C3OC3C=CC12,2.81632,1.948,1.41667,2.8484,71.95,-0.2439,-0.0103,0.2336,923.2036,0.138367,-421.792361,-421.78567,-421.784726,-421.823431,26.804,-1715.3680150351,-1726.279141527,-1735.762057535,-1598.7247595881 +gdb_130241,NC1=NOC(=N)NC1=N,3.2605,1.48133,1.01944,2.5041,70.93,-0.2291,-0.0469,0.1822,1078.3505,0.102472,-466.178933,-466.171114,-466.17017,-466.211365,29.833,-1351.257800312,-1358.792928384,-1366.496856377,-1254.241143858 +gdb_121274,OCCC1CCC2CC12,3.81967,0.85161,0.7634,1.4581,85.15,-0.2604,0.0818,0.3422,1555.8255,0.207427,-388.289702,-388.28061,-388.279666,-388.323866,34.963,-2163.101961625,-2177.8383829811,-2190.879275019,-2008.54335738 +gdb_87435,CC1NC11C2C3CN2C13,4.45406,1.21533,1.12071,2.6526,81.17,-0.226,0.0782,0.3042,1146.7273,0.159814,-381.936348,-381.928827,-381.927883,-381.96819,30.039,-1781.179276428,-1793.3466759381,-1804.015583956,-1651.545329663 +gdb_127879,CN=c1ncnncn1,3.28926,1.48622,1.20586,2.0838,73.38,-0.2423,-0.1252,0.117,1016.8891,0.10064,-428.986318,-428.978596,-428.977652,-429.018805,27.759,-1367.06600704,-1374.662630994,-1382.366558987,-1270.339887253 +gdb_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_39095,C1C2CCC11OCCC21,3.26193,1.65623,1.41286,1.354,80.65,-0.238,0.0819,0.3198,999.634,0.186859,-387.079424,-387.072547,-387.071603,-387.110503,29.181,-2031.4932440371,-2045.8424923401,-2057.697392368,-1888.3697362991 +gdb_92354,OC1CC2COC(C2)C1,2.80706,1.47804,1.3142,0.5092,76.66,-0.2395,0.0777,0.3171,1063.7355,0.186035,-424.246595,-424.239003,-424.238059,-424.278249,31.241,-1999.7186983131,-2013.618650172,-2025.4735502,-1856.699984578 +gdb_62591,CC1(O)C2C3C2C(=O)C13,2.96616,1.61228,1.34369,2.4005,71.65,-0.2355,0.0059,0.2414,978.9475,0.134684,-421.795007,-421.787228,-421.786283,-421.82679,30.99,-1717.0284038491,-1727.2568005491,-1736.739089048,-1600.832562319 +gdb_44228,O=C1CC2N1CC21CC1,3.64548,1.28306,1.19684,3.7425,76.28,-0.2389,-0.0017,0.2371,1087.2508,0.148357,-401.922348,-401.914812,-401.913868,-401.954495,29.582,-1784.665088923,-1795.934523054,-1806.010435067,-1661.960096536 +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_88811,OC1CC1C1CCC1=O,2.99338,1.09775,0.89514,2.3015,76.93,-0.2304,-0.0119,0.2185,1320.3789,0.15786,-423.013132,-423.004175,-423.00323,-423.047822,33.24,-1853.5611845601,-1864.8274811461,-1875.495761655,-1725.8185499211 +gdb_32329,Cn1c(coc1=O)CO,3.27339,1.22454,0.90631,4.0658,66.87,-0.2132,0.0215,0.2348,1218.0988,0.124015,-475.066988,-475.058186,-475.057242,-475.100927,31.162,-1602.418905071,-1611.115552302,-1620.005472305,-1493.69732324 +gdb_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_24943,c1c[nH]c2c1CC(=O)N2,4.91449,1.28187,1.02324,4.0514,73.09,-0.1814,0.0156,0.197,1082.7669,0.115136,-416.873596,-416.866211,-416.865267,-416.905709,28.186,-1605.8112187251,-1614.509120974,-1622.806044972,-1502.8332267711 +gdb_61193,NC(CC#C)C(O)C#N,3.74094,0.85652,0.79698,3.991,74.83,-0.2743,0.0159,0.2901,1426.9528,0.134569,-417.976586,-417.966867,-417.965923,-418.011431,35.318,-1670.095750721,-1679.106152452,-1688.58906846,-1555.4611515831 +gdb_119998,OCCC1C(O)C1CO,3.0907,0.78776,0.77205,3.0809,75.06,-0.2493,0.0532,0.3024,1580.5727,0.181723,-461.328629,-461.318434,-461.317489,-461.364582,37.157,-1914.5199188561,-1926.785837279,-1938.640109798,-1773.94284264 +gdb_90580,CC1CN2C1=NCC2=O,3.40324,1.34047,1.03886,3.7008,75.41,-0.2405,-0.0111,0.2294,1146.6296,0.137073,-418.031986,-418.023991,-418.023046,-418.065118,29.373,-1704.859749321,-1714.9519765681,-1724.434265067,-1589.150227266 +gdb_13067,CC#CC1NCC1=O,4.29906,1.1272,0.94877,2.2525,72.13,-0.2351,-0.0274,0.2077,1221.6241,0.117024,-362.624751,-362.616244,-362.6153,-362.65977,28.987,-1502.110963912,-1510.104801063,-1518.40235257,-1403.70625755 +gdb_102518,CNC(CO)C(N)C#N,2.09959,1.19656,0.89297,4.9412,76.15,-0.2389,0.0317,0.2707,1361.6507,0.17053,-436.45114,-436.440427,-436.439483,-436.487206,37.896,-1818.5932455351,-1829.644934043,-1840.906838066,-1684.360285309 +gdb_74967,CC1=CC2COC1C2=O,2.51563,1.65874,1.44903,2.7379,74.19,-0.2275,-0.0106,0.2169,991.1323,0.136759,-421.840588,-421.833092,-421.832148,-421.87242,29.086,-1745.6308915781,-1756.0368733251,-1765.5197893331,-1629.465797989 +gdb_61290,C[NH+](CC#C)CC([O-])=O,4.05868,0.77891,0.76167,4.7996,74.91,-0.2498,0.0085,0.2583,1514.8841,0.145269,-439.068628,-439.058883,-439.057939,-439.103942,34.943,-1739.7812526801,-1749.6638919211,-1759.739803934,-1618.8075576241 +gdb_126914,CCNc1c(nno1)O,3.4091,1.03356,0.80462,4.2747,71.51,-0.199,-0.0155,0.1835,1381.57,0.122675,-471.176039,-471.166795,-471.165851,-471.211094,32.33,-1509.974279191,-1518.392939935,-1527.282859938,-1401.592807238 +gdb_61901,CC(NCC#N)C(N)=O,3.43932,0.77127,0.70075,6.5211,73.84,-0.2411,0.013,0.2541,1597.4435,0.146623,-435.300193,-435.289949,-435.289005,-435.336507,35.846,-1724.215264426,-1733.784149167,-1743.86006118,-1603.508888204 +gdb_79606,CC1C2C3CN3C(=O)N12,2.31675,1.97727,1.59004,4.8101,70.87,-0.2414,-0.0058,0.2356,922.6097,0.13738,-417.975742,-417.968301,-417.967357,-418.007678,28.692,-1669.5661331251,-1680.0060003581,-1689.488916366,-1553.106110306 +gdb_13104,CCN=C1OCC1N,4.06328,1.20021,1.01016,0.8743,71.99,-0.2404,0.0229,0.2633,1206.6986,0.153942,-381.109796,-381.100973,-381.100029,-381.144182,31.019,-1657.191655645,-1667.652230675,-1677.728770197,-1538.025186509 +gdb_13765,CC(C)C1OC1C#N,3.15447,1.45989,1.20047,3.6578,68.96,-0.2952,-0.0029,0.2923,1052.4555,0.140367,-363.86027,-363.851586,-363.850642,-363.893768,30.953,-1649.5586361691,-1659.218509715,-1668.702053232,-1536.8285268461 +gdb_132548,Cc1cnc(cc1F)O,3.14897,1.338,0.94449,0.9615,71.87,-0.2345,-0.0178,0.2167,1158.5409,0.113029,-461.991248,-461.983549,-461.982605,-462.023521,29.095,-1595.007396272,-1603.508260695,-1611.805184693,-1492.269112756 +gdb_110578,CCC1C2C3CC2C13C,2.99918,1.2593,1.0444,0.2568,90.45,-0.2743,0.093,0.3673,1277.9284,0.205487,-351.093523,-351.084671,-351.083727,-351.126819,34.806,-2176.673726277,-2191.5613773021,-2204.60226934,-2021.8264678921 +gdb_120640,CCOC1CC1(C)CO,3.62377,0.77748,0.74999,1.8254,83.2,-0.2372,0.0673,0.3045,1651.9609,0.20283,-425.403878,-425.39291,-425.391966,-425.440329,39.597,-2098.0725764461,-2111.6311634091,-2124.672055447,-1944.6930616121 +gdb_96891,CN=C1CC(CC=O)O1,4.24941,0.77776,0.68788,1.3939,76.83,-0.2549,-0.0328,0.2221,1607.1879,0.145252,-439.089794,-439.080218,-439.079274,-439.125854,32.784,-1753.063108174,-1763.0517964361,-1773.127708449,-1632.5575348321 +gdb_132078,OC1=C(F)N=COC1=N,2.47466,1.86805,1.06449,1.6852,62.87,-0.2242,-0.0529,0.1712,992.1157,0.077407,-513.932131,-513.924998,-513.924054,-513.96383,26.761,-1272.9735425261,-1279.162663793,-1285.680599776,-1189.3673809111 +gdb_107075,CCC12CC(C#N)C1N2,4.46012,0.92779,0.90183,4.1564,80.44,-0.2697,0.023,0.2926,1356.7777,0.159744,-382.053232,-382.044446,-382.043501,-382.08709,32.627,-1854.525038384,-1865.8986390091,-1876.566919518,-1726.1561497631 +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_122660,OCCCC1CCC=C1,5.13857,0.61687,0.57282,1.364,88.53,-0.2345,0.0284,0.263,1963.088,0.2062,-388.3012,-388.291334,-388.29039,-388.337021,36.048,-2170.317060107,-2184.567789497,-2197.608681535,-2016.798238275 +gdb_35939,N#CC1CCOC=NC1,2.39321,1.49749,1.27227,4.0372,73.18,-0.2569,0.0044,0.2612,1053.6092,0.138149,-418.025195,-418.017176,-418.016232,-418.058209,29.514,-1700.598335702,-1710.675502733,-1720.158418741,-1584.814767585 +gdb_110393,CCN1C2C3C1C2N3C,5.58633,0.97117,0.95831,1.1563,83.98,-0.2095,0.0744,0.2839,1343.0557,0.18159,-383.143031,-383.134559,-383.133615,-383.175983,33.028,-1910.532099161,-1923.8798431001,-1935.734743128,-1768.223725614 +gdb_91768,OC1CC2CC1CCC2,2.2272,1.74022,1.53006,1.3287,83.3,-0.2572,0.0712,0.3284,1039.4745,0.210331,-388.322821,-388.315077,-388.314133,-388.354428,32.648,-2183.884432196,-2199.466735684,-2212.507627722,-2027.7212874381 +gdb_122176,COCCC1(C)CC1O,2.92203,0.7775,0.69409,2.1083,83.57,-0.247,0.0818,0.3288,1734.9515,0.202853,-425.398877,-425.387906,-425.386962,-425.435498,39.471,-2094.9344039371,-2108.491108373,-2121.532000411,-1941.661565633 +gdb_17680,CC1OC1(C)C1CN1,3.87759,1.51273,1.28065,2.4125,71.32,-0.2409,0.0906,0.3315,1021.8764,0.164276,-365.02435,-365.015686,-365.014742,-365.057319,31.947,-1752.1776929751,-1763.627222189,-1774.296757716,-1625.744669619 +gdb_70986,CC12CC3(OCC13)C=C2,3.21248,1.57552,1.44858,2.0395,80.32,-0.2266,0.0045,0.2311,989.2364,0.159033,-385.762318,-385.755001,-385.754057,-385.793331,30.891,-1832.848994997,-1845.145033852,-1855.81394187,-1703.0550334371 +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_832,Cc1cc([nH]c1)C,6.81068,1.91942,1.52577,1.7549,68.34,-0.1894,0.0527,0.2421,823.6177,0.137355,-288.690999,-288.683565,-288.682621,-288.722372,26.956,-1583.863463941,-1593.419170993,-1602.310346014,-1479.1830400701 +gdb_45475,O=C1OC2COC2C=C1,3.52739,1.48093,1.18439,3.0543,66.9,-0.2688,-0.06,0.2088,1000.3141,0.114272,-457.778445,-457.771518,-457.770574,-457.810239,26.206,-1570.302366942,-1579.287668313,-1587.584592311,-1467.2283661111 +gdb_12192,CC1C(CN1C)C#N,3.37263,1.45375,1.15182,3.7189,73.96,-0.2338,0.0255,0.2594,1072.4777,0.153426,-343.982838,-343.974359,-343.973414,-344.015733,30.755,-1714.200220786,-1724.877286421,-1734.953198434,-1594.3541594031 +gdb_101722,CCC(O)CC1CC1O,3.16443,0.78507,0.7191,1.9293,82.8,-0.2491,0.0741,0.3233,1695.9895,0.20353,-425.410915,-425.400148,-425.399204,-425.447447,39.573,-2102.4883572791,-2116.173073551,-2129.213965589,-1949.159670674 +gdb_124711,CC(=Nc1ccno1)N,4.70377,1.05344,0.86541,4.4681,82.13,-0.205,-0.0209,0.1841,1279.6132,0.124419,-434.080915,-434.072328,-434.071384,-434.11545,31.124,-1586.958965838,-1595.7905275041,-1604.680447507,-1478.507212877 +gdb_16339,CCC12NC1CC2O,3.09026,1.82644,1.43902,2.6208,71.08,-0.2318,0.0702,0.302,950.6943,0.165805,-365.024247,-365.016157,-365.015212,-365.056631,30.878,-1752.113059548,-1763.9227789281,-1774.591686946,-1625.312943427 +gdb_29058,NC1=NC=CN=CC1=N,2.74098,1.76164,1.0724,1.6473,87.51,-0.212,-0.0679,0.144,1048.1124,0.115524,-413.011587,-413.004217,-413.003273,-413.043669,28.426,-1531.526703305,-1540.23339068,-1548.530314678,-1428.169068406 +gdb_72600,OC12CCC1(O)C(=O)C2,2.24143,1.6463,1.42612,2.4003,68.89,-0.2366,-0.025,0.2115,1000.4233,0.133843,-458.951968,-458.94331,-458.942366,-458.985195,32.734,-1678.8469912351,-1688.523180015,-1698.006096023,-1563.301249029 +gdb_69839,OC12CC1C1CN1CC2,2.89927,1.59277,1.28295,2.2612,77.52,-0.2162,0.0719,0.2882,1038.9145,0.172932,-403.107785,-403.100177,-403.099232,-403.139244,31.741,-1900.685855442,-1913.6872144131,-1924.948490927,-1764.1781750911 +gdb_98476,CNC(=O)C1(CO)CO1,2.2318,1.43731,0.97649,2.5947,69.72,-0.2418,0.012,0.2538,1227.5799,0.146519,-476.224786,-476.215118,-476.214174,-476.260088,34.171,-1701.095950339,-1711.0262802641,-1721.102192277,-1579.858701503 +gdb_18597,CC1OC2CCCC12,3.25392,2.02791,1.68048,1.6034,73.69,-0.2394,0.0833,0.3227,879.3338,0.179259,-349.013868,-349.006631,-349.005686,-349.045026,28.784,-1894.204314981,-1907.438479791,-1918.700383814,-1760.257498859 +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_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_121799,CCCCC(C)(C)C#C,3.11011,0.70682,0.66842,0.6832,95.85,-0.256,0.0627,0.3187,1861.4084,0.225532,-352.338599,-352.326904,-352.32596,-352.37549,43.137,-2330.118502047,-2344.9992504731,-2359.226134521,-2164.1561767451 +gdb_6373,CCC(=O)OC(C)C,4.59083,1.04378,0.95333,1.7317,72.44,-0.2641,0.0218,0.2858,1323.8277,0.174071,-386.197733,-386.187694,-386.18675,-386.233754,34.905,-1872.9054045031,-1884.3806615861,-1895.6431931181,-1741.754140976 +gdb_103089,CC1C(C#C)C1(C)CO,2.20919,1.22801,1.00634,2.1122,86.25,-0.2349,0.0522,0.2871,1305.2891,0.179001,-387.0466,-387.035854,-387.03491,-387.081892,39.447,-2010.8958886211,-2022.8173046031,-2034.672204631,-1870.4160763001 +gdb_129013,c1cc-2n[nH]nnc2c1,4.02445,1.7547,1.22193,1.8823,78.56,-0.2185,-0.0788,0.1397,914.6844,0.092805,-411.761946,-411.756083,-411.755139,-411.792034,23.708,-1375.21734895,-1383.0925869,-1390.203518888,-1283.979422877 +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_15094,C1CN1C(CO)CO,2.71479,1.73106,1.45809,1.8869,67.23,-0.2302,0.0709,0.3012,962.5183,0.16579,-402.150283,-402.141841,-402.140897,-402.183249,31.627,-1694.5259311091,-1706.114139812,-1716.783675339,-1567.835001554 +gdb_93477,OC1CCC(=O)NC1=O,2.97099,1.37096,0.97151,1.4317,66.53,-0.2734,-0.0363,0.2371,1141.6532,0.125875,-475.108024,-475.10023,-475.099286,-475.140555,29.646,-1628.1693643951,-1637.498540698,-1646.388460701,-1518.564249892 +gdb_131603,C(C(=O)n1nnnn1)O,4.74343,1.08779,0.88974,4.5407,57.84,-0.3121,-0.1024,0.2097,1176.2373,0.075729,-502.064023,-502.056082,-502.055138,-502.097585,26.595,-1142.817508273,-1148.49834725,-1155.016283233,-1059.6248750891 +gdb_57626,CC(C)(CC1CO1)C#C,3.12559,0.93963,0.89948,1.5217,84.9,-0.2594,0.0562,0.3156,1411.8477,0.179134,-387.038044,-387.027784,-387.02684,-387.073316,38.185,-2005.5269216171,-2017.7533069731,-2029.608207001,-1865.0345591161 +gdb_77466,CC1C2(C)CC(O)C12C,1.929,1.46605,1.3656,1.3486,86.79,-0.2356,0.0738,0.3094,1185.9462,0.203737,-388.275107,-388.264847,-388.263903,-388.309251,39.021,-2153.9434677701,-2167.9469586141,-2180.987850652,-1999.3723133451 +gdb_52228,O=CNCC1NC1C=O,4.10949,0.70028,0.64691,4.0803,72.83,-0.2581,-0.0373,0.2208,1669.5472,0.135201,-455.146055,-455.136763,-455.135819,-455.18224,32.034,-1639.763220679,-1649.040941244,-1658.523857252,-1525.713459929 +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_129492,NC(=O)N1C=NNC1=N,2.9248,1.6529,1.05608,3.0469,65.15,-0.2214,-0.0062,0.2152,1034.618,0.103117,-466.242156,-466.234361,-466.233417,-466.274615,28.997,-1390.930801819,-1398.480990107,-1406.1849181,-1293.931088108 +gdb_96944,CN=C1OC2C1C2(C)C,3.96254,1.04194,1.00245,2.2995,83.79,-0.2428,0.0239,0.2667,1307.2074,0.168706,-403.124,-403.114478,-403.113533,-403.158186,35.157,-1910.860913877,-1922.661220622,-1933.922497136,-1776.064450569 +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_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_131833,c1cnn(c1O)CCO,2.97834,1.29829,0.94111,4.4184,71.39,-0.2275,0.0257,0.2532,1204.4413,0.137425,-455.158666,-455.150272,-455.149328,-455.192378,31.052,-1647.676736678,-1657.517960325,-1667.0008763331,-1532.075146171 +gdb_75000,CC1=NC2COC2CO1,3.136,1.49938,1.20686,1.3832,73.36,-0.2453,0.0231,0.2684,1065.7194,0.148945,-439.086539,-439.078694,-439.07775,-439.119155,29.426,-1751.0205663791,-1762.09547272,-1772.171384733,-1628.353852041 +gdb_124504,CC(C)c1cc(n[nH]1)N,4.05338,0.9148,0.89268,2.1725,82.66,-0.1957,0.0378,0.2335,1419.033,0.172149,-399.36226,-399.352706,-399.351762,-399.396989,35.662,-1899.4960983781,-1911.2756973261,-1922.537601349,-1764.6801822911 +gdb_88789,CC1CN1C1CCC1=O,2.82509,1.29536,1.07241,1.4478,80.66,-0.2149,-0.025,0.19,1205.4233,0.169931,-403.125077,-403.116206,-403.115262,-403.158804,33.52,-1911.53674107,-1923.745556174,-1935.007460197,-1776.452251131 +gdb_40630,C1OC1C1C2CC1OC2,4.10592,1.17793,1.15862,1.756,74.58,-0.2371,0.0872,0.3244,1125.0731,0.160848,-422.970215,-422.962909,-422.961965,-423.00246,28.858,-1826.6303808071,-1838.9326947521,-1849.60160277,-1697.353486663 +gdb_67986,OC12CC(=O)C3C1NC23,3.27542,1.64057,1.2547,2.3447,68.32,-0.2345,-0.0227,0.2118,963.7457,0.125724,-437.841939,-437.835247,-437.834303,-437.872834,27.591,-1597.8744848931,-1607.895803623,-1616.785723626,-1487.4987893381 +gdb_98256,NC(=O)C(O)C(=O)CO,2.31896,1.2732,0.97438,1.7925,62.67,-0.2516,-0.0466,0.205,1213.3428,0.122463,-512.198346,-512.1887,-512.187756,-512.234023,34.228,-1548.1713795301,-1556.3377816561,-1565.2277016591,-1440.284384669 +gdb_94290,CC1OCC11C2COC12,2.98467,1.43098,1.1772,2.0697,74.92,-0.2356,0.0665,0.3022,1095.3791,0.15873,-422.953458,-422.945314,-422.94437,-422.986396,30.9,-1816.1152124941,-1827.8916738971,-1838.560581915,-1687.2731820871 +gdb_100187,CN(C)C(C)(CO)C=O,2.02828,1.41546,1.05507,3.1648,78.59,-0.221,-0.0183,0.2027,1255.0196,0.190097,-441.46596,-441.454723,-441.453779,-441.501981,40.406,-1988.42541884,-2000.9260256291,-2013.373921662,-1841.153449103 +gdb_107792,CCC12CC3C(C1O)N23,2.52243,1.61005,1.28441,1.6542,77.29,-0.2495,0.0589,0.3084,1073.029,0.171249,-403.097699,-403.089273,-403.088329,-403.130535,32.751,-1894.3567996681,-1906.8448562771,-1918.1067603,-1758.7131992101 +gdb_60243,CC(O)CC1COC1=O,3.07109,0.93904,0.85915,3.2816,71.7,-0.2676,0.0134,0.2809,1415.6224,0.157986,-460.191386,-460.181908,-460.180963,-460.226467,34.05,-1828.7413210831,-1839.6800579711,-1850.34833848,-1700.988018791 +gdb_97406,CN=COC1CC1C#C,2.68778,1.02422,0.80021,2.6811,82.8,-0.241,0.0213,0.2623,1455.3832,0.144481,-401.888931,-401.879265,-401.878321,-401.924174,34.697,-1763.69562067,-1773.628460631,-1783.704372644,-1642.933396147 +gdb_77491,CC1C2(C)OC1(C)C2=O,1.94416,1.92176,1.19988,2.848,76.96,-0.242,-0.001,0.241,1111.3241,0.15561,-422.995237,-422.98565,-422.984706,-423.029048,35.339,-1842.331911005,-1853.2028769211,-1863.8717849391,-1714.037695955 +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_3832,N=C1C=NNN=C1,5.90058,2.85157,1.92249,2.3366,57.98,-0.2273,-0.0463,0.181,604.1432,0.08158,-335.590859,-335.585462,-335.584518,-335.620063,19.911,-1075.554818563,-1081.944115201,-1087.870310197,-1002.016411344 +gdb_36121,C#CCC12CC=CC1O2,4.07974,1.13653,1.00582,1.9712,77.71,-0.2455,-0.0007,0.2448,1187.0165,0.134774,-384.64427,-384.636216,-384.635272,-384.677125,31.117,-1759.1154324791,-1769.1718917131,-1778.654807721,-1643.8483042691 +gdb_68119,CC12CC(O1)(C=O)C2=O,2.92793,1.33393,1.12178,4.3938,69.49,-0.2575,-0.0469,0.2106,1101.3014,0.108832,-457.716138,-457.70759,-457.706646,-457.749561,30.601,-1531.2041636791,-1539.172272961,-1547.469196959,-1429.1523750091 +gdb_132077,OC1=C(F)C(=N)OC=N1,2.43009,1.90187,1.06689,4.0869,63.44,-0.2241,-0.0529,0.1712,995.341,0.077577,-513.933782,-513.926651,-513.925707,-513.965504,26.697,-1274.009559885,-1280.19993617,-1286.717872153,-1190.4178309771 +gdb_28652,C#Cc1ncc(cn1)N,6.00001,1.03996,0.88694,4.1421,85.77,-0.221,-0.0377,0.1832,1230.0973,0.101963,-395.745726,-395.738038,-395.737094,-395.777716,29.462,-1513.643324314,-1521.262538592,-1528.966466585,-1417.221546392 +gdb_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_28333,c1c(nc2n1CCN2)O,4.84605,1.25957,1.0182,3.7683,71.56,-0.1731,0.0527,0.2258,1114.2306,0.128302,-434.102718,-434.09552,-434.094576,-434.134201,28.081,-1600.640544565,-1610.3437162321,-1619.233636235,-1490.273634136 +gdb_24053,C#CCCc1[nH]ccn1,6.98095,0.74053,0.67952,3.4537,81.1,-0.2204,0.0289,0.2493,1588.8105,0.136665,-380.881032,-380.872395,-380.87145,-380.916041,31.419,-1746.810608498,-1756.500602476,-1765.982890975,-1632.5349445081 +gdb_29891,Cn1ccc(=O)[nH]c1=O,3.26063,1.43003,1.00037,4.4076,71.28,-0.2434,-0.0398,0.2036,1111.3964,0.114761,-454.047693,-454.039805,-454.038861,-454.080921,28.631,-1578.382800335,-1586.764438048,-1595.061362046,-1475.848457244 +gdb_7493,CCCC1(CCC1)O,3.53677,1.19864,1.08768,1.4179,78.14,-0.2511,0.074,0.3251,1227.0471,0.199247,-350.203784,-350.194479,-350.193535,-350.237647,34.917,-2013.035694311,-2026.7492759971,-2039.197799539,-1867.415328262 +gdb_39894,C1OC11C2COC1C=C2,2.82662,1.83669,1.62979,1.1733,71.38,-0.2379,0.0027,0.2406,893.7899,0.137626,-421.78871,-421.782072,-421.781128,-421.819397,27.383,-1713.076979676,-1724.021364145,-1733.504280153,-1596.1933882821 +gdb_119566,CCCC12CC1CC2C,2.75946,0.99793,0.85463,0.2848,93.24,-0.2404,0.0818,0.3222,1525.4164,0.228543,-352.342223,-352.332178,-352.331234,-352.377266,38.275,-2332.392594663,-2348.3087329391,-2362.535616987,-2165.2706327291 +gdb_66114,NC1(CCC2NC12)C#N,2.60921,1.4868,1.3282,4.1921,74.84,-0.2449,0.0257,0.2706,1039.3342,0.150293,-398.123201,-398.115179,-398.114235,-398.155506,31.426,-1749.827044261,-1760.7908815091,-1770.866793522,-1626.86100813 +gdb_2850,COC1CC1C=O,3.93714,2.04339,1.49925,2.9278,59.33,-0.2424,-0.0177,0.2247,816.2708,0.123194,-345.636611,-345.629092,-345.628148,-345.668551,26.219,-1425.3295901811,-1433.942778715,-1442.240957731,-1327.486504374 +gdb_17206,C1CC11CC2OCC12,4.35582,1.76663,1.55096,1.7187,71.38,-0.239,0.0733,0.3123,874.0302,0.154702,-347.751229,-347.744395,-347.743451,-347.782251,27.028,-1729.7385986441,-1741.4485440931,-1751.525083615,-1609.07740307 +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_46998,O=C1NCC2CC1CO2,2.71862,1.76212,1.42017,3.0627,71.02,-0.2413,0.0312,0.2725,956.9199,0.151894,-439.136943,-439.129871,-439.128927,-439.168481,28.029,-1782.649530015,-1794.209500813,-1804.285412826,-1659.306360975 +gdb_96506,CC1COCCCC1=O,2.28751,1.54674,1.10078,3.1114,78.72,-0.2386,-0.014,0.2246,1180.7242,0.183396,-424.252016,-424.243069,-424.242125,-424.285596,33.777,-2003.1204246021,-2016.170101766,-2028.025001794,-1861.310293201 +gdb_21533,C(#N)c1c([nH]nn1)N,3.70874,1.99807,1.30024,7.225,60.08,-0.2461,-0.0181,0.228,834.7801,0.074412,-389.771391,-389.764697,-389.763752,-389.802265,24.334,-1136.388051059,-1141.963468524,-1147.888408502,-1061.147839432 +gdb_61898,CC(CCC#N)C(N)=O,3.24253,0.72453,0.67687,5.8427,76.9,-0.2552,0.0176,0.2728,1674.0323,0.157856,-419.265921,-419.25525,-419.254305,-419.303605,36.667,-1851.313447322,-1861.5035659731,-1872.171846482,-1725.0893844631 +gdb_48784,O=CC12OC1CC1CC21,2.97206,1.5027,1.25533,2.6653,72.46,-0.2569,-0.0371,0.2198,1028.2724,0.136314,-421.814342,-421.807077,-421.806133,-421.846027,28.639,-1729.1612903641,-1739.71222669,-1749.195142698,-1612.903952952 +gdb_33025,c1cnccc1CCO,4.69486,0.84526,0.76334,2.3173,80.92,-0.2507,-0.021,0.2297,1471.4059,0.149774,-402.003694,-401.995357,-401.994413,-402.03767,30.474,-1835.7104360371,-1846.477235459,-1856.553147472,-1714.153157611 +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_54956,CC1(CN1C(N)=O)C#C,2.39898,1.38854,1.12393,3.4132,76.04,-0.2469,0.0304,0.2773,1151.5802,0.133545,-417.986562,-417.977042,-417.976098,-418.020741,35.3,-1676.355780505,-1685.491056527,-1694.973972535,-1561.303260373 +gdb_123119,CC(=O)COCCOC,2.87098,0.8294,0.7066,3.3745,77.1,-0.2306,-0.0114,0.2192,1650.3923,0.178469,-461.357124,-461.346123,-461.345179,-461.394863,37.481,-1932.4007878111,-1944.16093398,-1956.015834008,-1792.944442669 +gdb_107378,OCC12CC1OC(=N)N2,4.15135,1.13777,1.01641,3.587,69.6,-0.228,0.0498,0.2778,1169.9841,0.136667,-455.136555,-455.128395,-455.127451,-455.169393,31.276,-1633.8018851791,-1643.7899459321,-1653.2728619401,-1517.6518518061 +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_90020,OC1CC2(CCC2=O)C1,2.83251,1.48047,1.16447,3.8796,75.87,-0.2494,-0.0348,0.2146,1096.7919,0.158833,-423.024876,-423.016597,-423.015652,-423.057973,32.117,-1860.9306502561,-1872.6223979441,-1883.290678453,-1732.18839378 +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_114867,CCC1CC2OCC2O1,2.73259,1.35876,1.25944,0.9306,77.4,-0.2483,0.0814,0.3297,1136.581,0.183653,-424.220927,-424.212588,-424.211644,-424.25398,32.101,-1983.6117973011,-1997.042999937,-2008.897899965,-1841.4709686571 +gdb_24073,c1c([nH]cn1)NCC#N,7.03818,0.74597,0.70459,1.9893,72.37,-0.2318,0.0076,0.2395,1504.5017,0.115098,-413.019121,-413.011015,-413.010071,-413.053425,28.624,-1536.254356111,-1544.499196862,-1552.79612086,-1434.29104621 +gdb_127559,Cc1c(=O)cnn(n1)C,3.07798,1.45933,1.00228,3.7847,78.57,-0.2288,-0.0499,0.179,1146.0659,0.124097,-434.076086,-434.067496,-434.066552,-434.111023,30.344,-1583.928724877,-1592.758404016,-1601.648324019,-1475.729230534 +gdb_15495,C1C=CN(C1=O)C=O,3.58084,1.98708,1.28806,3.3822,62.22,-0.2453,-0.0383,0.207,869.5272,0.096147,-398.668608,-398.661919,-398.660975,-398.699663,24.435,-1393.298393276,-1400.655308792,-1407.766868289,-1305.521179338 +gdb_59883,CC(C)NC(=O)N1CC1,3.60605,0.8884,0.79028,2.893,81.39,-0.2413,0.0415,0.2828,1539.8991,0.181327,-420.426017,-420.415739,-420.414795,-420.462934,36.651,-1951.432508272,-1963.646343448,-1975.5012434761,-1811.356184238 +gdb_22629,CC12CC1C(C=C2)=NO,4.06189,1.10072,0.98814,1.309,84.55,-0.2177,-0.0319,0.1859,1233.9497,0.147594,-401.914694,-401.906469,-401.905525,-401.947085,32.27,-1779.8621350371,-1790.6992154671,-1800.77512748,-1657.3102548461 +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_111373,COC1C2CN2C1C#C,2.07172,1.79414,1.1574,1.675,77.96,-0.2333,0.0255,0.2588,1101.6345,0.14618,-401.849164,-401.840428,-401.839484,-401.88256,32.636,-1738.741470267,-1749.257893598,-1759.333805611,-1616.8202366211 +gdb_36036,C#CCC1(CO1)C1CC1,2.51349,1.24488,0.99432,1.2197,80.26,-0.2595,0.0469,0.3064,1254.0494,0.157259,-385.822263,-385.813198,-385.812253,-385.856441,34.225,-1870.4650220021,-1881.6641751251,-1892.332455634,-1742.6571264271 +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_2017,OCC12CC(C1)C2,5.35352,2.03795,1.95908,1.3849,64.86,-0.2638,0.0744,0.3382,733.8702,0.149398,-309.662433,-309.655798,-309.654854,-309.692957,25.419,-1577.866360428,-1588.811999915,-1598.296170941,-1466.019783777 +gdb_67311,CC12C3CN1C3C2C#C,3.23756,1.44265,1.22394,1.9393,83.08,-0.231,0.044,0.275,1066.7071,0.14645,-364.683667,-364.675703,-364.674758,-364.715809,31.46,-1771.566466057,-1782.567953845,-1792.643238349,-1649.114359797 +gdb_100657,COC(C)C(C)(O)C#N,2.09346,1.20248,1.18015,4.0136,75.69,-0.2687,0.0195,0.2882,1245.2676,0.166828,-440.289213,-440.278218,-440.277274,-440.32518,39.098,-1877.8577055311,-1888.73306401,-1899.994968033,-1743.92281208 +gdb_30862,Cc1cc([nH]c1OC)C,2.58116,1.26342,0.90081,1.9724,84.95,-0.1818,0.0534,0.2352,1350.6141,0.169496,-403.185183,-403.17498,-403.174036,-403.220661,36.187,-1949.2537970241,-1960.6267701401,-1971.888674163,-1815.268075344 +gdb_65096,CC1(CN1)C12CCC1N2,2.96934,1.28806,1.24562,1.0554,82.03,-0.2402,0.0818,0.322,1149.6663,0.183503,-383.205928,-383.197348,-383.196404,-383.239206,33.463,-1950.000532734,-1963.280505701,-1975.135405729,-1807.8967271211 +gdb_10763,CCC(C)(C)C1CO1,3.27635,1.38349,1.27389,1.6293,77.63,-0.2607,0.0782,0.3388,1106.356,0.198227,-350.191924,-350.182334,-350.18139,-350.225751,35.842,-2005.593437571,-2019.1281791921,-2031.576702734,-1859.9504811981 +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_8120,CC12CC1CC(=N)O2,3.90295,1.85113,1.50355,3.1311,69.39,-0.2446,0.0276,0.2722,881.624,0.142866,-363.878529,-363.87134,-363.870396,-363.909746,28.061,-1661.0163230001,-1671.614322501,-1681.097866018,-1546.8548656481 +gdb_957,c1cncnc1O,6.19703,2.7938,1.92566,1.3708,53.65,-0.2607,-0.0323,0.2284,601.9424,0.082009,-339.501781,-339.49673,-339.495786,-339.530512,19.055,-1180.5326817,-1187.139723961,-1193.065918957,-1107.05765289 +gdb_121991,COCCC(C)CC=O,5.71282,0.51598,0.49217,2.9347,84.61,-0.2493,-0.0213,0.228,2230.3256,0.201988,-425.429548,-425.418072,-425.417128,-425.467894,39.126,-2114.1807324761,-2127.420544867,-2140.461436905,-1961.9903471971 +gdb_3596,CC1NC1C1CN1,5.15813,2.00978,1.76047,2.7926,64.15,-0.2324,0.0699,0.3023,775.2679,0.149965,-305.846541,-305.839468,-305.838524,-305.877501,26.345,-1532.520677561,-1543.190840597,-1552.675011623,-1420.587504668 +gdb_109894,CN1C(CO)C2OCC12,2.38807,1.51412,1.11959,2.7895,75.23,-0.2239,0.0627,0.2866,1147.7109,0.171058,-440.222395,-440.213718,-440.212774,-440.25591,32.701,-1835.9288091691,-1848.25873351,-1859.5206375331,-1700.45526365 +gdb_97257,CN=C1COCCCO1,3.32229,1.1866,0.93888,3.0898,79.19,-0.2419,0.0209,0.2628,1287.682,0.171582,-440.280927,-440.271909,-440.270965,-440.315345,32.883,-1872.6581659571,-1884.774109729,-1896.036013752,-1737.751261065 +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_51922,N=COCC#CC1CO1,3.95763,0.62211,0.56583,3.363,77.62,-0.2662,-0.0009,0.2653,1889.9193,0.122282,-437.813773,-437.804327,-437.803383,-437.850856,31.608,-1580.2000663991,-1588.493225343,-1597.383145346,-1473.707396536 +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_17106,OCC1=CC2CC1C2,4.93291,1.42808,1.34315,1.5242,73.39,-0.2109,0.0265,0.2374,975.4394,0.155054,-347.763645,-347.756437,-347.755493,-347.795266,27.93,-1737.529750388,-1749.005007471,-1759.081546993,-1617.244432705 +gdb_30382,CN=c1nccccn1,3.03846,1.4956,1.1795,4.6147,81.77,-0.2372,-0.0875,0.1498,1067.5529,0.125303,-396.933383,-396.925499,-396.924555,-396.966085,28.987,-1631.057160813,-1640.330488815,-1649.220408818,-1521.711207527 +gdb_9058,OC(CCC#C)C#N,5.09027,0.90255,0.79988,2.7374,67.91,-0.2723,0.0054,0.2777,1343.0857,0.116552,-362.636303,-362.627401,-362.626457,-362.670297,31.253,-1509.3599478801,-1517.1059189761,-1525.403470483,-1410.3120447931 +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_51203,O=CCC12CC3C1OC23,3.85083,1.11074,0.99964,1.9467,72.96,-0.2413,-0.0268,0.2145,1184.6457,0.134343,-421.737152,-421.729441,-421.728497,-421.770361,28.895,-1680.7238706541,-1690.9949379661,-1700.477853974,-1565.4228569581 +gdb_20471,C1OC1C1=CON=C1,6.37307,1.38805,1.22636,2.8055,59.42,-0.2577,-0.0182,0.2395,928.0532,0.096413,-398.561931,-398.55557,-398.554626,-398.59316,22.935,-1326.3576156831,-1333.9203541511,-1341.031913648,-1238.6895883111 +gdb_64667,OC1(CC#N)C2CCC12,3.95427,1.04092,1.0333,3.269,75.83,-0.2637,0.0264,0.2901,1219.4431,0.147535,-401.932189,-401.923733,-401.922788,-401.965394,32.129,-1790.840404992,-1801.5325308431,-1811.607815347,-1668.799317127 +gdb_111450,OCC1C2OC2C2CN12,3.04409,1.49576,1.20597,2.2836,70.0,-0.2356,0.0616,0.2973,1043.5018,0.148838,-439.029834,-439.022301,-439.021357,-439.061893,29.668,-1715.4376685341,-1726.7083576831,-1736.784269696,-1592.421431683 +gdb_105349,CCC1(CC2OC12)C=O,2.0354,1.62995,1.14687,2.0096,74.83,-0.251,-0.0283,0.2227,1139.9752,0.15699,-422.994629,-422.985653,-422.984709,-423.028721,33.058,-1841.950385533,-1853.2047594481,-1863.8736674661,-1713.8325005121 +gdb_110612,CCN1C2C3CC3(C)C12,3.05262,1.26142,1.112,1.2775,86.42,-0.2311,0.0848,0.316,1227.3581,0.193944,-367.154781,-367.1459,-367.144956,-367.188127,34.644,-2066.509501255,-2080.489774266,-2092.937670299,-1918.070992287 +gdb_29635,Cc1ncnc(=O)n1C,2.45931,1.92767,1.09547,5.145,73.07,-0.2591,-0.0584,0.2007,1053.2244,0.12538,-434.143509,-434.135262,-434.134318,-434.177058,29.566,-1626.237264184,-1635.28217891,-1644.172098913,-1517.166787349 +gdb_19692,COC1C2C3C1CN23,5.38391,1.60848,1.46186,2.2238,67.5,-0.2332,0.0805,0.3137,894.3936,0.142879,-363.772473,-363.765617,-363.764673,-363.803554,26.222,-1594.465228496,-1605.272188494,-1614.755732011,-1480.21842992 +gdb_74505,CC1=NC2(CC2O1)C#C,3.71283,1.25116,1.06179,1.5567,76.87,-0.2396,0.0128,0.2524,1143.4275,0.122943,-400.719948,-400.71184,-400.710896,-400.752421,31.072,-1657.999887237,-1667.1332807321,-1676.023200735,-1548.8704245561 +gdb_31422,COC1=CC(=N)OC=N1,4.12163,1.17438,0.91927,3.4412,75.33,-0.2171,-0.0481,0.169,1209.1044,0.113281,-453.976417,-453.968481,-453.967537,-454.009331,28.813,-1533.6564688511,-1542.0079861321,-1550.3049101301,-1430.9250879341 +gdb_16689,OC1C2CC1C(=O)N2,4.46452,1.7351,1.62135,4.1812,60.96,-0.2427,0.0201,0.2628,811.4191,0.120568,-399.799562,-399.793045,-399.792101,-399.82988,25.948,-1475.1305869481,-1484.3725395,-1492.670091007,-1373.5199371051 +gdb_128208,CNc1cc(nn1C)O,2.55195,1.33986,0.88961,3.2359,76.68,-0.1923,0.0454,0.2378,1286.5036,0.148357,-435.281621,-435.272326,-435.271381,-435.315803,33.726,-1712.561167278,-1722.7255580601,-1732.800842564,-1590.516941868 +gdb_29986,Cn1cnc2c1cc[nH]2,3.43805,1.67216,1.13304,2.0184,78.02,-0.184,0.024,0.2079,1026.7698,0.128074,-396.977379,-396.970039,-396.969095,-397.009127,28.109,-1658.665046777,-1668.279739675,-1677.169659678,-1548.720449905 +gdb_54867,NC(=O)C1C=CC2CC12,3.24462,1.30974,1.2143,3.3904,76.69,-0.2295,0.0188,0.2483,1088.725,0.148926,-401.97793,-401.969707,-401.968763,-402.01132,31.383,-1819.543294161,-1830.381629609,-1840.457541622,-1697.618295461 +gdb_11831,CC1CC2(CO2)C1O,3.15258,1.91944,1.55605,1.9839,67.57,-0.2548,0.066,0.3209,892.2163,0.15296,-384.908067,-384.900149,-384.899205,-384.940074,30.311,-1691.4800024231,-1702.5091006071,-1712.585640129,-1571.180879542 +gdb_16359,CC1OC(=O)C11CC1,2.56018,2.36791,1.45452,4.3697,65.2,-0.268,0.0109,0.2789,884.2974,0.130095,-383.761316,-383.753801,-383.752857,-383.793064,27.881,-1599.7350490781,-1609.239927901,-1618.130475413,-1492.644363138 +gdb_62064,CC(CCC1CC1)C=O,3.50183,0.64949,0.5779,2.8369,87.67,-0.2436,-0.0174,0.2262,1954.8692,0.203598,-388.293215,-388.282594,-388.28165,-388.330578,37.766,-2165.306400742,-2179.0833608371,-2192.124252875,-2012.7551977881 +gdb_77052,CN1C(CC#N)CC1=O,3.39942,1.07284,0.86359,2.6405,74.46,-0.2561,0.0171,0.2733,1289.9315,0.135565,-418.048563,-418.039434,-418.03849,-418.083219,31.9,-1715.261966014,-1724.6425980551,-1734.125514063,-1600.508767675 +gdb_81544,CC1C2OC1C21CCC1,4.02907,1.19407,1.05586,1.8447,83.13,-0.2309,0.0845,0.3155,1220.9473,0.182319,-387.011271,-387.00308,-387.002136,-387.043836,32.544,-1988.7266231601,-2002.251324637,-2014.106224665,-1846.535593796 +gdb_130405,[NH3+]CC1=C([O-])C(O)=NN1,3.03603,1.33527,0.95128,5.8435,67.96,-0.1925,0.0273,0.2198,1175.832,0.126044,-471.209154,-471.200398,-471.199454,-471.242409,32.363,-1530.7542397261,-1539.4791248621,-1548.3690448651,-1421.2432515731 +gdb_129192,N=C1NN=C(N=C1)C#C,5.88766,1.07515,0.90913,1.9847,82.47,-0.2283,-0.0809,0.1474,1186.2414,0.090182,-411.751462,-411.744064,-411.74312,-411.783465,27.973,-1368.638544594,-1375.550556229,-1382.661488217,-1278.602298256 +gdb_4959,Cc1ccccc1N,3.23593,2.19067,1.31873,1.6624,79.32,-0.1966,0.0129,0.2095,919.4567,0.14457,-326.802543,-326.795242,-326.794297,-326.833506,28.96,-1750.0102768891,-1760.538622891,-1770.021538899,-1635.9454559231 +gdb_31883,CCc1cnc([nH]1)C#N,4.11047,0.95817,0.81617,6.2161,81.65,-0.2406,-0.0369,0.2037,1379.5907,0.126099,-396.99175,-396.983395,-396.98245,-397.025594,30.016,-1667.6829786161,-1676.660749879,-1685.550042373,-1559.0536406081 +gdb_70595,CC1(O)CCC2CC12O,2.09363,1.84162,1.42617,2.2014,77.28,-0.2297,0.0614,0.2911,1041.7189,0.182072,-424.232487,-424.223612,-424.222668,-424.26499,35.953,-1990.8658013411,-2003.960659153,-2015.815559181,-1848.3798427471 +gdb_130603,O=C1C=CON=NC1=O,3.54932,0.8623,0.71121,4.456,56.0,-0.2675,-0.1129,0.1546,1428.9005,0.061177,-488.758762,-488.749074,-488.74813,-488.800256,28.841,-1261.085384521,-1264.782667549,-1270.7076075271,-1190.2239306961 +gdb_81522,OC1C2NC1C2(O)C#C,3.73667,1.28638,1.07548,3.1587,71.74,-0.2499,0.0197,0.2696,1092.3379,0.123056,-437.767765,-437.759681,-437.758737,-437.79991,31.986,-1551.329632327,-1560.477458529,-1569.367378532,-1441.738323022 +gdb_1988,C1CC1CC(=O)N,6.47582,1.54091,1.31938,3.8081,60.83,-0.236,0.0379,0.2738,899.1938,0.136643,-325.800699,-325.792947,-325.792003,-325.833231,27.748,-1516.025348478,-1525.380880159,-1534.27205518,-1411.816183866 +gdb_62694,CC1(C)C2C3CC=C1C23,3.08296,1.61714,1.37126,0.8636,89.13,-0.2055,-0.0268,0.1786,1040.1091,0.182068,-349.862257,-349.854266,-349.853322,-349.893886,33.171,-2031.894849797,-2045.5456805831,-2057.400580611,-1889.3724956811 +gdb_108218,CC12COC1(CO)C2O,2.25862,1.53647,1.1862,1.0155,71.57,-0.226,0.0503,0.2763,1118.0503,0.157681,-460.10937,-460.100211,-460.099267,-460.142986,34.546,-1777.2755429391,-1788.414455198,-1799.083363216,-1648.602939962 +gdb_114446,CCC1CC2C3CC2C13,4.27388,1.09797,1.02106,0.1375,89.56,-0.2834,0.0935,0.3769,1290.6122,0.208368,-351.128904,-351.120991,-351.120047,-351.161294,32.169,-2198.875622206,-2214.3525041821,-2227.39339622,-2043.4598406671 +gdb_70107,CC12CC1C=CC2C#N,2.38886,1.64022,1.24073,4.1714,80.47,-0.2493,-0.0037,0.2455,1062.9259,0.148461,-364.829733,-364.821696,-364.820752,-364.862132,31.19,-1863.224195651,-1874.1798752821,-1884.255787295,-1740.933359204 +gdb_116564,CCN=C1CC(O1)C=O,3.42263,0.88657,0.78659,3.0114,77.4,-0.2549,-0.0399,0.2149,1501.4755,0.145418,-439.086405,-439.076998,-439.076054,-439.122481,32.567,-1750.9364801731,-1761.0312174561,-1771.107129469,-1630.440946975 +gdb_37842,C1N=C2NC3C4NC13C24,3.18025,2.354,1.74255,3.386,73.38,-0.2116,-0.0524,0.1592,786.4558,0.127159,-396.736093,-396.730441,-396.729497,-396.765621,24.918,-1507.255910203,-1517.929838293,-1526.819758296,-1395.918243351 +gdb_36507,C1CN(CC=C1)CC#N,3.43764,1.07332,0.97395,3.2914,81.28,-0.2347,0.0167,0.2514,1261.8272,0.161267,-382.084254,-382.075916,-382.074972,-382.117508,31.371,-1873.991622582,-1885.646347239,-1896.315255257,-1745.243718525 +gdb_100541,COC(C)C(=O)C(C)O,2.35142,1.16754,0.86011,3.7053,75.88,-0.2602,-0.0286,0.2315,1404.5463,0.178292,-461.372823,-461.361778,-461.360834,-461.409584,38.998,-1942.2520516021,-1953.984587375,-1965.839487403,-1802.1820026581 +gdb_100372,CCC(C)(NC=O)C#C,2.22047,1.27271,1.08598,3.1358,81.59,-0.2526,0.0215,0.2741,1237.7349,0.167728,-403.146328,-403.135751,-403.134806,-403.181472,38.674,-1924.871934829,-1936.0102195791,-1947.271496093,-1790.676625143 +gdb_84386,CC1C=CC(C)C1C#N,2.17247,1.63259,1.14904,3.9084,83.79,-0.2575,0.0072,0.2648,1138.5225,0.171394,-366.049005,-366.039951,-366.039007,-366.082585,34.092,-2000.4767291851,-2012.5713376511,-2023.833241674,-1865.5560190951 +gdb_32686,OCC1CN2C=CC=C12,3.41014,1.27376,0.9907,1.9755,79.77,-0.2038,0.0421,0.2459,1185.8443,0.149682,-401.942789,-401.934803,-401.933858,-401.976061,30.065,-1797.492000392,-1808.479055473,-1818.554339977,-1675.49295563 +gdb_32098,CCc1nccc(n1)C,3.0063,1.22661,0.94249,1.802,85.25,-0.2404,-0.0311,0.2092,1302.7024,0.160052,-382.147254,-382.138258,-382.137314,-382.183047,32.155,-1913.524689582,-1924.7665133171,-1935.435421335,-1786.370030876 +gdb_96111,CC12NC1CCCC2O,2.18551,1.71589,1.19437,2.012,81.13,-0.2415,0.0715,0.313,1134.0087,0.196287,-404.349974,-404.341315,-404.340371,-404.382691,34.732,-2052.319012729,-2066.4379652291,-2078.885861262,-1903.2297769281 +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_65294,NC1(CC11CCC1)C#N,2.54061,1.37082,1.13777,3.1775,81.02,-0.2663,0.0293,0.2957,1154.4523,0.159791,-382.057317,-382.048469,-382.047525,-382.090861,33.596,-1857.088412649,-1868.4231077161,-1879.092015734,-1728.5224862021 +gdb_86719,OC1CC(C=O)C2OC12,3.49337,1.12392,0.95635,3.1136,68.64,-0.2478,-0.0277,0.2201,1206.8523,0.135217,-458.954367,-458.946116,-458.945172,-458.987792,30.476,-1680.3523853261,-1690.2839702691,-1699.7668862771,-1564.9308899021 +gdb_102708,C(C=O)OC(CO)CO,2.76587,0.85067,0.76669,3.0116,68.89,-0.2602,-0.0315,0.2287,1522.4332,0.156298,-497.281992,-497.271746,-497.270802,-497.318594,35.475,-1748.9215487741,-1759.377731241,-1770.046639259,-1621.866663999 +gdb_50315,O=CC1CC2CC2C=C1,3.85709,1.08775,0.92141,2.9372,81.93,-0.2428,-0.0217,0.221,1268.5504,0.160233,-385.897589,-385.889515,-385.88857,-385.93099,30.787,-1917.732764936,-1929.5537794781,-1940.222059987,-1789.437294868 +gdb_51064,N=COC12C3CC1CC23,4.05217,1.11236,1.05012,3.0796,78.34,-0.2511,0.0176,0.2687,1195.6592,0.1484,-401.88521,-401.877566,-401.876622,-401.917991,29.373,-1761.360659681,-1772.56232284,-1782.638234853,-1639.053508 +gdb_32594,CCn1cc(cc1O)N,2.83671,1.2123,0.91488,1.1823,79.82,-0.1603,0.0678,0.2282,1304.7812,0.159269,-419.234354,-419.224608,-419.223664,-419.269103,36.003,-1831.504870719,-1842.275435195,-1852.944343213,-1703.439068945 +gdb_13786,CC(=O)C1OC1CO,3.65374,1.22669,1.20034,1.3557,61.59,-0.2543,-0.0312,0.223,1065.1649,0.127506,-420.863385,-420.854539,-420.853595,-420.897782,30.557,-1527.1084124361,-1535.777449271,-1544.667996783,-1421.4239741651 +gdb_123993,C1NC1C1=CN=NC=N1,4.62987,1.16185,0.9949,4.5302,74.3,-0.2335,-0.0668,0.1667,1147.598,0.115298,-412.966909,-412.959857,-412.958913,-412.999043,26.121,-1503.490856203,-1512.39709144,-1520.694015438,-1400.165851772 +gdb_110018,CC1OCC(=O)C1CO,2.37801,1.4461,1.03442,2.2732,70.75,-0.2547,-0.0377,0.2171,1179.2658,0.158702,-460.182364,-460.173502,-460.172558,-460.215998,33.172,-1823.0799348851,-1834.405217317,-1845.074125335,-1694.4186270701 +gdb_96810,CN=C1OC(=O)CC1C,2.1853,1.50229,0.92581,2.5608,75.84,-0.2612,-0.0085,0.2527,1258.042,0.146851,-439.149214,-439.140144,-439.139199,-439.183654,32.451,-1790.349692954,-1800.65590077,-1810.731185274,-1668.827555032 +gdb_42520,O=C1C(NC1C#N)C#C,3.88137,1.05543,0.89523,5.1192,71.4,-0.2692,-0.0622,0.207,1220.8633,0.087525,-415.562593,-415.554244,-415.5533,-415.596311,29.659,-1410.996657112,-1417.312535197,-1424.423467185,-1322.3967788751 +gdb_70325,OC12CC1OC1CC1C2,3.0011,1.5368,1.27549,2.1212,73.99,-0.22,0.0775,0.2975,1036.5091,0.159842,-422.985274,-422.977453,-422.976509,-423.017304,31.633,-1836.0800388381,-1848.0591856481,-1858.728093666,-1706.668230259 +gdb_74769,CC1=CC2CC1C2C=O,3.63919,1.17094,1.07837,2.4997,81.8,-0.2208,-0.027,0.1938,1186.8689,0.159031,-385.870145,-385.86202,-385.861075,-385.902905,31.239,-1900.51140794,-1912.3004195231,-1922.968700032,-1771.813704603 +gdb_16682,CC1C2CC1C(=O)O2,4.32401,1.73802,1.62722,4.5408,64.16,-0.2599,0.0154,0.2753,842.7862,0.13209,-383.758402,-383.751873,-383.750929,-383.788896,25.666,-1597.9064878521,-1608.0300905491,-1616.920638061,-1490.0289056261 +gdb_109792,CN1C(CO)C1C1CC1,2.90975,0.99049,0.86336,1.4147,83.73,-0.2149,0.0726,0.2875,1438.6847,0.193193,-404.288704,-404.278686,-404.277742,-404.324138,36.759,-2013.871536299,-2027.137704068,-2039.585600101,-1866.487242451 +gdb_91153,OC1C[NH+]2C=CC(=O)[C-]12,2.43864,2.07767,1.27558,7.2779,72.4,-0.1881,-0.0388,0.1493,954.2771,0.125975,-437.821036,-437.813951,-437.813007,-437.852478,28.216,-1584.757664266,-1594.532371959,-1603.422291962,-1474.7252161341 +gdb_14356,C1C2CC11N=COC21,4.52478,2.33703,2.064,1.5657,64.34,-0.2552,0.0037,0.2589,691.1071,0.1217,-362.583851,-362.578526,-362.577582,-362.612917,22.446,-1476.445845812,-1486.4364166011,-1494.733968108,-1374.305578373 +gdb_44860,O=C1CN2CC1C1CC21,3.27519,1.66676,1.49321,2.2057,73.68,-0.2096,-0.012,0.1976,929.8933,0.151278,-401.937845,-401.931435,-401.930491,-401.96839,27.286,-1794.389595896,-1806.3656051611,-1816.441517174,-1670.679334091 +gdb_64194,CC1(C)CCC11CCO1,2.40031,1.4258,1.34397,1.4616,85.0,-0.2341,0.0798,0.3139,1148.4225,0.204819,-388.274958,-388.265565,-388.264621,-388.308873,36.334,-2153.8499689291,-2168.3975100761,-2181.438402114,-1999.1351149431 +gdb_69896,CC12NC1C1CC21C=O,2.90536,1.51237,1.14932,3.9291,77.9,-0.2175,-0.022,0.1955,1080.3298,0.146412,-401.8813,-401.873131,-401.872187,-401.913722,31.711,-1758.907099491,-1769.7793204251,-1779.855232438,-1636.374672079 +gdb_90095,CC1CC23CN(C2C)C13,2.72705,1.44026,1.27302,1.9501,88.02,-0.2031,0.057,0.2601,1138.6253,0.194286,-367.057944,-367.049453,-367.048509,-367.090441,34.155,-2005.7434122221,-2019.9684137431,-2032.416309776,-1856.7721481131 +gdb_45763,N=C1CN=CN1CC#C,3.13018,1.23515,0.93325,0.7485,77.81,-0.2267,-0.007,0.2197,1216.5825,0.12467,-396.912891,-396.904477,-396.903533,-396.947245,30.538,-1618.198246385,-1627.138994617,-1636.02891462,-1509.888937967 +gdb_56827,OC(C#C)C1C(O)C1O,2.53361,1.22564,0.96057,2.582,70.51,-0.2381,0.0344,0.2725,1231.5532,0.132594,-458.882495,-458.872712,-458.871768,-458.917517,35.884,-1635.2520584781,-1644.222299633,-1653.705215641,-1520.8326949271 +gdb_66593,OC12C3C1C1C3OCC21,3.05142,1.88836,1.60679,0.3574,69.54,-0.237,0.0675,0.3045,872.382,0.137808,-421.770225,-421.763734,-421.762789,-421.800719,27.244,-1701.4774758111,-1712.514104103,-1721.996392602,-1584.47277518 +gdb_112365,CCC1NC(=O)NC1=O,2.39383,1.36634,0.90968,2.5667,70.07,-0.2615,-0.0079,0.2536,1252.1958,0.136965,-455.243925,-455.235265,-455.23432,-455.277731,31.632,-1701.177526509,-1710.8518327621,-1720.3341212611,-1585.634921848 +gdb_132611,c1cc(nc(c1O)F)N,3.15956,1.3909,0.96656,2.0874,69.54,-0.1995,-0.0155,0.184,1114.9331,0.101953,-478.039928,-478.032439,-478.031495,-478.071583,29.358,-1476.950363048,-1484.693824108,-1492.3977521011,-1380.201652937 +gdb_82790,OC1C2OC3C4C3C2C14,3.09433,1.95106,1.80074,2.2834,68.66,-0.2313,0.0796,0.3109,830.5997,0.138723,-421.772878,-421.766803,-421.765859,-421.803012,26.201,-1703.142257188,-1714.439929224,-1723.922845232,-1585.911653317 +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_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_75369,CC1=CCC2OCC1O2,2.74539,1.71839,1.37611,1.5145,76.06,-0.2361,0.0186,0.2547,1008.2991,0.161303,-423.046534,-423.039053,-423.038109,-423.07825,29.671,-1874.5212401781,-1886.7137400481,-1897.3826480661,-1744.9123937731 +gdb_91316,CC1(C)CN2CC(O)C12,2.46392,1.52959,1.20939,1.4896,81.68,-0.2093,0.0539,0.2632,1141.273,0.193651,-404.300034,-404.290847,-404.289903,-404.333738,35.777,-2020.981213269,-2034.768841017,-2047.21673705,-1872.511328851 +gdb_113615,CCN1CC1C#CC=O,3.78276,0.67922,0.60479,3.6675,89.16,-0.2463,-0.0636,0.1827,1815.2007,0.145151,-401.895984,-401.886149,-401.885205,-401.932172,33.879,-1768.121441647,-1777.948232587,-1788.0241446,-1647.952213129 +gdb_126141,CCC(C)C1=CN=NN1,3.69011,0.96846,0.83289,5.0031,80.71,-0.2481,0.0042,0.2523,1423.6395,0.171973,-399.340724,-399.331568,-399.330624,-399.375593,33.429,-1885.9820645541,-1898.0114120841,-1909.273316107,-1751.2539997271 +gdb_100387,CC(CO)(OC=N)C=O,2.83616,1.02572,0.92792,3.1307,71.64,-0.2608,-0.0549,0.2059,1317.7544,0.143974,-476.217868,-476.207728,-476.206783,-476.253536,35.632,-1696.7548430771,-1706.388988754,-1716.464273258,-1575.747262535 +gdb_70942,CC12NC3(C=O)C1NC23,3.76711,1.36849,1.15179,1.9741,74.15,-0.2324,-0.044,0.1884,1068.2587,0.135232,-417.901522,-417.893552,-417.892608,-417.934072,30.114,-1622.992415145,-1633.100330117,-1642.583246125,-1506.917682852 +gdb_7630,CC(C)C1CC(=N)O1,4.15022,1.30686,1.26536,2.8419,72.81,-0.2588,0.0298,0.2886,1065.4792,0.164859,-365.074992,-365.066481,-365.065537,-365.108123,31.546,-1783.9560037531,-1795.5015418441,-1806.171077371,-1657.6246368551 +gdb_82862,OC1C2CC3CC1CC23,2.42794,1.97777,1.69234,1.658,79.6,-0.2504,0.0699,0.3203,933.4633,0.186767,-387.10119,-387.094251,-387.093307,-387.132022,29.817,-2045.151604931,-2059.461947676,-2071.316847704,-1901.8731024701 +gdb_77284,CC1C(OC=O)C1C=O,2.05229,1.17844,0.88832,4.208,71.8,-0.2561,-0.0351,0.221,1330.3405,0.132807,-458.974833,-458.965269,-458.964325,-459.010698,32.732,-1693.1949845201,-1702.302650146,-1711.785566154,-1579.304611056 +gdb_87061,CN1CC1(C#N)C1CN1,2.26957,1.48342,1.15397,2.5867,77.12,-0.2499,0.0086,0.2585,1132.3784,0.147705,-398.08116,-398.072299,-398.071355,-398.114775,32.546,-1723.445938392,-1733.883295589,-1743.959207602,-1601.301939051 +gdb_56136,C(C(=O)C=O)OC(=O)N,4.47264,0.82332,0.81442,3.7381,59.54,-0.2544,-0.0999,0.1544,1388.9304,0.097689,-511.005144,-510.995747,-510.994803,-511.041073,31.652,-1427.278005626,-1433.823552005,-1441.527479998,-1332.920104805 +gdb_10279,CCC(C#C)C(C)=O,2.5237,1.66602,1.08407,2.1028,73.98,-0.2432,-0.0176,0.2255,1120.1355,0.149719,-347.797945,-347.78818,-347.787236,-347.833171,34.326,-1759.0533090881,-1768.9240256581,-1779.00056518,-1641.0301613501 +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_88590,CC1C(O)C1C1CC1O,2.73734,1.05028,0.93184,1.335,79.58,-0.2351,0.0756,0.3107,1361.7972,0.180767,-424.184444,-424.174512,-424.173567,-424.219664,36.997,-1960.7183864541,-1973.149967253,-1985.004239772,-1819.9373698131 +gdb_75336,CC1=CCC2NC2C1=O,2.59827,1.66341,1.14392,3.4674,79.37,-0.2341,-0.0427,0.1915,1089.1858,0.148959,-401.966635,-401.958645,-401.957701,-401.99913,30.67,-1812.455580006,-1823.440125051,-1833.516037064,-1689.968960751 +gdb_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_50137,N=C1N(CC11CC1)C=O,3.82265,1.15388,0.95926,4.658,77.89,-0.2545,-0.025,0.2296,1215.4024,0.13621,-418.013844,-418.00551,-418.004566,-418.047182,30.504,-1693.475481043,-1703.3549827391,-1712.837898747,-1577.895225842 +gdb_27826,Cc1[nH]c(=O)cc(n1)O,1.966,1.88102,0.96708,4.6327,72.08,-0.2285,-0.0334,0.1951,1146.1839,0.114166,-454.041732,-454.033884,-454.032939,-454.074384,29.37,-1574.6422191861,-1583.048957259,-1591.345253748,-1471.746430911 +gdb_61813,CC(OC=O)C1(C)CN1,2.71671,1.0943,0.9,3.546,76.51,-0.2491,-0.0005,0.2487,1348.6499,0.168731,-440.287408,-440.277441,-440.276497,-440.323166,35.774,-1876.7250517861,-1888.2454895171,-1899.50739354,-1742.6590089541 +gdb_59353,CC(C)C1CC(C)C1C,2.77512,1.01652,0.84521,0.1114,96.03,-0.2731,0.0759,0.349,1545.6532,0.25096,-353.56426,-353.553351,-353.552407,-353.59955,41.796,-2471.380190582,-2488.5312665701,-2503.944142628,-2291.0422615991 +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_133213,Cc1c(=O)cc(on1)F,3.24998,1.36374,0.96632,0.6275,64.15,-0.2594,-0.0686,0.1908,1102.2578,0.08725,-497.85176,-497.844163,-497.843219,-497.88411,27.832,-1371.1441880311,-1377.931325375,-1385.042257363,-1281.5691608081 +gdb_93025,CC1OC=NC2CC12O,2.27077,1.95538,1.26654,2.8269,72.0,-0.2328,0.0151,0.2479,1014.9827,0.147675,-439.082096,-439.073885,-439.072941,-439.114481,31.935,-1748.232543892,-1759.077781939,-1769.153693952,-1625.420874975 +gdb_22419,CC(=NO)C12CN(C1)C2,3.62579,1.0783,0.95596,1.8014,79.69,-0.2312,0.0009,0.2322,1269.4326,0.158738,-419.087705,-419.078954,-419.07801,-419.121901,32.697,-1739.4813033781,-1750.876239309,-1761.545147327,-1611.068489127 +gdb_124321,Cc1cnn(c1)C(=O)C,4.21394,1.09159,0.87636,1.9355,78.8,-0.2498,-0.0387,0.2111,1307.6949,0.135783,-418.069975,-418.061172,-418.060227,-418.104064,31.281,-1728.698188722,-1738.2833886971,-1747.765677196,-1613.58919278 +gdb_53326,CC#CC1CC2CC12C,2.95749,0.95949,0.87002,0.2172,92.34,-0.2363,0.0564,0.2927,1479.0949,0.181192,-349.912108,-349.902296,-349.901352,-349.947932,35.806,-2063.176800956,-2075.6849378531,-2087.539837881,-1923.286847095 +gdb_61066,OC(C=O)C1CCC=C1,3.51764,1.05841,0.87906,2.4146,77.95,-0.2455,-0.0369,0.2086,1316.0365,0.15892,-423.044948,-423.036232,-423.035288,-423.079047,32.349,-1873.526010904,-1884.943537159,-1895.612445177,-1745.412518446 +gdb_99696,COC(C#CC)C(N)=O,2.17021,1.02318,0.80353,2.7514,78.41,-0.2319,0.0157,0.2475,1505.6216,0.144186,-439.079872,-439.068809,-439.067865,-439.118496,37.156,-1746.8369638761,-1755.8925462551,-1765.968458268,-1627.94032361 +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_70706,CC12OC1CNCC2=O,2.32263,1.86418,1.22198,2.6202,71.84,-0.2238,-0.0296,0.1942,1040.741,0.148345,-439.087066,-439.078884,-439.07794,-439.119683,31.256,-1751.351263622,-1762.21469943,-1772.290611443,-1628.6851767931 +gdb_32408,Cc1c(c[nH]c1N)CO,3.09389,1.15125,0.85171,1.13,79.3,-0.1869,0.0605,0.2475,1339.2884,0.159039,-419.235648,-419.225487,-419.224543,-419.271633,36.059,-1832.316867365,-1842.827015606,-1853.495923624,-1705.0266667151 +gdb_60521,CN(C1CC1)C(=O)C=O,3.27592,1.07716,0.87124,2.7843,76.67,-0.2399,-0.0728,0.1671,1323.7136,0.145936,-439.090378,-439.080866,-439.079922,-439.126333,33.363,-1753.42957343,-1763.4584222681,-1773.534334281,-1632.858111643 +gdb_33528,C#CC1(CCC1)N2CC2,2.42165,1.48385,1.17566,0.6484,85.41,-0.2359,0.0397,0.2756,1148.6461,0.169941,-365.932931,-365.924079,-365.923135,-365.966377,34.23,-1927.6392495191,-1939.8606148031,-1951.122518826,-1792.6344532231 +gdb_4190,ON=C1C=CC2NC12,4.96122,1.64538,1.3335,1.7672,68.84,-0.228,-0.0398,0.1882,881.553,0.108648,-378.656024,-378.649541,-378.648597,-378.686504,25.33,-1373.130881525,-1381.505616639,-1389.210172141,-1278.255285779 +gdb_127819,CN=C(c1ccno1)N,4.39401,1.06072,0.87037,5.085,77.19,-0.2416,-0.0398,0.2019,1293.5713,0.124582,-434.060558,-434.052107,-434.051162,-434.09412,30.709,-1574.184765125,-1583.101668015,-1591.990960509,-1465.122445907 +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_47651,C1CC(=O)NCCC=C1,2.19174,1.67495,1.14601,3.5827,80.55,-0.2348,0.0135,0.2483,1126.175,0.174107,-403.18479,-403.176455,-403.17551,-403.217883,32.133,-1949.0071859871,-1961.5523459151,-1972.813622429,-1813.524855342 +gdb_71154,CC12CC3C(N13)C21CC1,2.61164,1.81969,1.46451,1.6011,82.28,-0.2294,0.0815,0.3109,993.9548,0.171433,-365.945181,-365.937449,-365.936505,-365.976826,31.519,-1935.326234769,-1948.2504101331,-1959.512314156,-1799.1912947641 +gdb_50420,N=CN1C=NCC1C=O,2.14521,1.75169,1.0894,3.8029,74.49,-0.2287,-0.0434,0.1853,1092.3636,0.124915,-434.083618,-434.075316,-434.074372,-434.11746,29.199,-1588.655122665,-1597.665524396,-1606.555444399,-1479.768505967 +gdb_107385,CC1=CC2(CO)CN2C1,3.08535,1.18418,0.96656,0.9224,81.75,-0.2126,0.0206,0.2332,1282.3804,0.170541,-403.128924,-403.119934,-403.11899,-403.162571,34.02,-1913.9507681931,-1926.0849097261,-1937.346813749,-1778.8160775341 +gdb_70213,CC12COC(=O)CC1N2,3.57423,1.31433,1.11866,3.6941,71.78,-0.2578,0.0044,0.2622,1109.102,0.148605,-439.108551,-439.100479,-439.099534,-439.141139,30.812,-1764.8332944871,-1775.765756285,-1785.841040789,-1642.149009897 +gdb_113186,CC(C)C1(C)NC1CO,2.42548,1.02157,0.92015,2.3198,85.45,-0.2424,0.0712,0.3136,1452.9167,0.215826,-405.530324,-405.519387,-405.518443,-405.56647,40.6,-2165.147640965,-2179.6142334511,-2193.248121494,-2004.839171753 +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_81240,CC1C2OC11CCCC21,2.83444,1.50359,1.38597,2.0972,82.09,-0.2309,0.0756,0.3065,1066.5724,0.183644,-387.013707,-387.005835,-387.00489,-387.045979,31.833,-1990.2552350841,-2003.980111932,-2015.834384451,-1847.880345583 +gdb_3560,C1C2C1C1CC2C1,5.04331,2.94204,2.89961,0.1781,66.56,-0.2489,0.0989,0.3478,591.5789,0.152218,-272.542567,-272.537534,-272.53659,-272.570884,22.032,-1639.325219397,-1651.276755811,-1660.760926837,-1526.349754055 +gdb_49121,O=CC1=CC(=O)C2CC12,3.60273,1.2328,0.97794,0.8316,75.17,-0.2545,-0.1011,0.1534,1142.3832,0.112857,-420.655591,-420.648192,-420.647248,-420.687787,27.774,-1629.8862290191,-1638.575973651,-1646.872897649,-1527.320510478 +gdb_126976,CCNCc1ncon1,5.98366,0.71867,0.65078,1.1889,74.53,-0.2266,-0.0235,0.2031,1697.5851,0.148165,-435.257489,-435.24864,-435.247696,-435.292461,30.961,-1697.41812009,-1707.8623798861,-1717.938291899,-1575.86962679 +gdb_90463,CC1CC2C(O1)C2C#C,2.71028,1.38208,1.201,1.4741,81.14,-0.2241,0.0466,0.2707,1128.0231,0.158748,-385.850881,-385.842372,-385.841428,-385.883976,32.937,-1888.4230745641,-1899.9711226911,-1910.640030709,-1759.9355867421 +gdb_9902,CCC#CC1(C)CO1,4.91131,0.90577,0.81828,2.027,78.36,-0.2436,0.0358,0.2795,1446.7985,0.151258,-347.764641,-347.755334,-347.75439,-347.799685,32.709,-1738.154749352,-1748.3128650441,-1758.389404566,-1620.0173949761 +gdb_57740,C(=O)C(C=O)N=C(N)N,2.69758,1.10507,0.84158,4.3766,69.94,-0.2277,-0.0378,0.1899,1320.525,0.12199,-471.225617,-471.215957,-471.215013,-471.260526,34.286,-1541.084920393,-1549.242537393,-1558.132457396,-1432.611832126 +gdb_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_59788,CC(O)C1CCCCO1,3.00722,1.10072,0.97895,2.2417,81.91,-0.2499,0.0815,0.3314,1341.5762,0.206865,-425.446944,-425.437724,-425.43678,-425.480635,35.973,-2125.09687904,-2139.752351735,-2152.793243773,-1969.9854393661 +gdb_56345,[O-]C(=O)C[NH2+]CCC=O,4.59107,0.569,0.55706,3.3713,70.07,-0.2586,-0.0383,0.2203,1926.8554,0.146066,-476.254331,-476.244534,-476.24359,-476.291241,33.383,-1719.635703744,-1729.4850850081,-1739.560997021,-1599.4074893801 +gdb_83440,OC1C2OCC12C1CO1,3.10183,1.28507,1.12248,1.9927,67.94,-0.2411,0.0509,0.292,1111.1145,0.135217,-458.878794,-458.870837,-458.869893,-458.911638,30.041,-1632.9296476691,-1643.045720258,-1652.528636266,-1517.143569516 +gdb_123103,CCOCCNC(=O)C,3.48309,0.64145,0.56691,3.7286,82.11,-0.2386,0.0399,0.2784,2008.1782,0.191717,-441.520783,-441.509397,-441.508453,-441.560192,38.5,-2022.827344747,-2035.234452695,-2047.682348728,-1877.681375502 +gdb_28153,CC1=Cc2ccoc2C1,4.96867,1.20625,0.98239,0.7522,82.24,-0.1903,-0.0014,0.1889,1181.5273,0.13741,-384.727828,-384.720427,-384.719482,-384.759498,28.933,-1811.5488295011,-1822.0150521121,-1831.497340611,-1695.5381031261 +gdb_17703,OC12C3C1N1CC3C21,5.15479,2.07544,2.01579,0.2384,63.1,-0.2179,0.0709,0.2887,708.1332,0.120361,-362.554619,-362.548958,-362.548014,-362.583925,23.793,-1458.102502724,-1467.8822304891,-1476.179781996,-1356.1128374451 +gdb_107100,CCC12CC1C(O2)C=O,2.74259,1.27075,1.0169,3.08,76.65,-0.24,-0.029,0.211,1231.3315,0.156861,-422.994328,-422.985303,-422.984359,-423.028698,32.971,-1841.7615053241,-1852.9851312981,-1863.654039316,-1713.8180678051 +gdb_61858,CC(=O)CC(O)CC=O,4.21313,0.70318,0.66457,2.698,73.59,-0.2459,-0.0326,0.2134,1684.8793,0.154619,-460.189701,-460.179035,-460.178091,-460.227036,36.593,-1827.6839684181,-1837.877224614,-1848.546132632,-1701.3450714121 +gdb_115328,CC1C(O)CCC1CO,3.08052,1.02738,0.87391,0.4443,80.84,-0.2564,0.0704,0.3268,1396.1704,0.205714,-425.433472,-425.423328,-425.422384,-425.468435,37.904,-2116.6430777921,-2130.7187321711,-2143.759624209,-1962.329829566 +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_82072,CC1C2CC2N1C(C)=O,2.55912,1.46281,1.0369,3.9464,81.32,-0.2227,0.0359,0.2586,1197.0082,0.169658,-403.147724,-403.138437,-403.137493,-403.182331,34.192,-1925.747937393,-1937.6957087531,-1948.957612776,-1791.215655374 +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_98875,COC(=O)C1OCC=C1,4.03898,1.06358,0.96202,2.5449,70.95,-0.2379,-0.0039,0.2341,1257.8909,0.135063,-458.989375,-458.980553,-458.979608,-459.02421,30.643,-1702.3202203981,-1711.893497702,-1721.375786201,-1587.783512664 +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_36006,C#CCC(C#C)C1CO1,2.25835,1.1939,0.85137,1.4506,79.3,-0.2592,0.0383,0.2975,1340.2647,0.132549,-384.591909,-384.582428,-384.581484,-384.626764,34.496,-1726.2584337301,-1735.4194376211,-1744.902353629,-1612.2463235201 +gdb_100263,CCC(C)(CC)C(=O)C,1.90617,1.25352,1.14139,2.4642,88.37,-0.2355,-0.008,0.2275,1340.7909,0.225393,-389.524178,-389.512513,-389.511569,-389.560911,42.712,-2309.8951419951,-2324.7940881821,-2339.02097223,-2143.577646599 +gdb_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_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_55709,CC(=O)CC1(CN1)C#N,3.12933,1.07206,0.87092,5.1599,73.45,-0.261,-0.0445,0.2165,1316.39,0.134273,-418.012362,-418.003031,-418.002087,-418.047426,33.058,-1692.5455127051,-1701.7993879281,-1711.282303936,-1578.0483380381 +gdb_97914,CCC#CCC(C)CO,5.27371,0.5031,0.48093,1.2494,92.44,-0.2396,0.0565,0.2961,2355.3054,0.20295,-388.271567,-388.259841,-388.258897,-388.310212,40.788,-2151.7220859101,-2164.8056485601,-2177.846540598,-1999.9753494941 +gdb_64187,CC1(C)OCC1(C)C=O,2.18455,1.46141,1.31091,3.0579,78.51,-0.2488,-0.0288,0.22,1132.5245,0.17878,-424.228739,-424.218586,-424.217642,-424.263902,37.339,-1988.5138976091,-2000.8067989191,-2012.661698947,-1847.697112955 +gdb_6882,CC1(C)C(O)C1C=O,2.63774,1.57288,1.32462,2.8827,70.41,-0.2397,-0.0179,0.2219,1023.1601,0.150918,-384.938592,-384.929504,-384.92856,-384.97185,33.176,-1710.6347146481,-1720.9296273021,-1731.006166824,-1591.1206055261 +gdb_58856,CC(O)C12CN1CC2=O,2.40206,1.51598,1.27508,2.0628,72.52,-0.2531,-0.031,0.2221,1072.9939,0.146333,-439.056444,-439.047728,-439.046783,-439.090004,32.748,-1732.135683024,-1742.664029026,-1752.73931353,-1610.0613371821 +gdb_84571,CC1C=CC2C3OC3C12,2.62612,1.92507,1.46173,1.663,78.7,-0.237,0.0243,0.2613,959.9225,0.160502,-385.85803,-385.850741,-385.849797,-385.88943,29.642,-1892.909136405,-1905.2227455121,-1915.89165353,-1763.3580208281 +gdb_109612,CCC1C(O)C1(C)C#N,2.48821,1.0692,0.97225,3.6795,81.24,-0.2603,0.0335,0.2938,1344.812,0.1691,-403.155979,-403.145707,-403.144762,-403.19122,37.143,-1930.9280241881,-1942.2576991831,-1953.518975697,-1796.793582875 +gdb_44304,O=C1OC2C3C4C3C1C24,3.94209,1.76639,1.56295,4.5771,66.15,-0.2501,0.007,0.2571,841.6763,0.115689,-420.61694,-420.611311,-420.610367,-420.646841,23.745,-1605.6323786601,-1615.432814222,-1623.72973822,-1501.626526964 +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_107586,CCC12OC1CNC2=O,2.69592,1.58642,1.13811,3.72,72.03,-0.2399,0.0119,0.2518,1097.842,0.148148,-439.115928,-439.107523,-439.106579,-439.148945,31.562,-1769.4624283801,-1780.185929681,-1790.261841694,-1647.0473451511 +gdb_65539,NC1(CC2CC1C2)C#N,2.83606,1.53812,1.31856,3.0619,79.04,-0.2653,0.0344,0.2998,1030.7304,0.162452,-382.071806,-382.064134,-382.06319,-382.103562,31.046,-1866.18039055,-1878.2530362011,-1888.921944219,-1736.492478011 +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_124145,CC#Cc1nc(no1)C,6.79456,0.75953,0.68903,2.5119,83.0,-0.2575,-0.0476,0.2099,1615.9783,0.111326,-416.800655,-416.791691,-416.790747,-416.83741,30.297,-1560.0400847561,-1567.7471502941,-1576.0440742921,-1459.97498958 +gdb_43148,O=C1C2COC1C1NC21,2.43298,2.12666,1.70668,3.9943,66.84,-0.2294,-0.0177,0.2117,854.8537,0.126954,-437.860035,-437.853598,-437.852654,-437.89063,26.278,-1609.2298877571,-1619.411221282,-1628.301141285,-1498.665939502 +gdb_9098,CN(CCC=O)C=O,6.01877,0.8239,0.76143,1.1888,68.08,-0.25,-0.038,0.212,1424.1267,0.139925,-401.028953,-401.019612,-401.018667,-401.064722,30.861,-1618.732884053,-1627.979856677,-1637.462772685,-1507.171823997 +gdb_113116,CCC1CC1(C#C)C#C,2.31049,1.16445,0.88825,1.1828,89.94,-0.2344,0.0301,0.2645,1379.9159,0.155515,-348.678196,-348.66814,-348.667196,-348.713072,37.531,-1916.7375356621,-1927.3154548751,-1937.984362893,-1789.6236650411 +gdb_27116,c1coc(c1N)NC=N,3.06567,1.30898,0.92178,3.1984,78.93,-0.183,0.0134,0.1963,1214.1314,0.125957,-434.079657,-434.071156,-434.070212,-434.114078,31.092,-1586.169559516,-1595.055086956,-1603.945006959,-1477.646270529 +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_82490,CC12CC3C(C1)C(O)C23,2.59531,1.7477,1.41748,1.2221,81.75,-0.2552,0.0758,0.331,1018.4465,0.184256,-387.065257,-387.057562,-387.056617,-387.096784,32.067,-2022.603324034,-2036.4392699751,-2048.293542494,-1879.7609403281 +gdb_73677,CC12CCCC1CCC2,2.37036,1.59242,1.23182,0.0496,90.97,-0.2901,0.0772,0.3673,1170.7579,0.23259,-352.398029,-352.389663,-352.388719,-352.430572,34.743,-2367.4113619171,-2384.3810878041,-2398.607971852,-2198.720627483 +gdb_3024,C#CC#CC1CC1,14.26387,1.04149,1.03219,1.5218,78.14,-0.2295,-0.0116,0.2179,1102.2877,0.100641,-270.117027,-270.109946,-270.109002,-270.1481,25.782,-1372.980279365,-1380.092466371,-1387.204653377,-1288.476152371 +gdb_96212,OC1COCC=C1C#N,2.8408,1.38406,0.97512,2.8233,73.53,-0.2741,-0.0502,0.2239,1150.77,0.125014,-437.898687,-437.890523,-437.889579,-437.931544,30.247,-1633.4843656251,-1642.581991107,-1651.47191111,-1524.339842728 +gdb_72711,CC12OCC11NC2C=C1,2.7157,2.06993,1.61102,1.1091,76.62,-0.2247,-0.0014,0.2233,893.6079,0.147073,-401.784772,-401.777571,-401.776627,-401.815626,30.358,-1698.334910739,-1709.814560385,-1719.890472398,-1574.818549215 +gdb_66049,OC1(CNC1C#C)C#N,2.46876,1.34108,1.11954,2.4698,72.74,-0.2534,-0.0032,0.2502,1117.2304,0.110732,-416.743725,-416.734843,-416.733899,-416.777312,32.484,-1524.315997386,-1532.0745186621,-1540.37144266,-1422.262953698 +gdb_100869,CCC(C#C)C(C)OC,2.24592,1.1123,0.78871,1.3811,88.48,-0.2476,0.0588,0.3064,1534.6921,0.201726,-388.25388,-388.242378,-388.241434,-388.290867,41.189,-2140.623334227,-2153.8474588931,-2166.888350931,-1987.8361878891 +gdb_11659,OC1C2CC1(O2)C=O,3.10819,2.04679,1.5446,1.0771,58.84,-0.2535,-0.0458,0.2076,821.6288,0.104959,-419.603376,-419.595997,-419.595052,-419.63607,26.58,-1364.2930447691,-1372.105531819,-1379.809459812,-1270.9109204431 +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_46850,N=C1N2CC2CNC1=O,2.70732,1.81827,1.18249,5.4025,71.03,-0.2464,-0.0384,0.2079,1002.6661,0.127409,-434.076196,-434.068886,-434.067941,-434.108039,28.211,-1583.997750867,-1593.630641526,-1602.51993402,-1473.856743678 +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_127166,CN(C=N)c1cc[nH]n1,4.20858,1.10859,0.88235,3.7207,79.82,-0.1985,0.0114,0.21,1266.8518,0.13845,-414.209344,-414.200888,-414.199944,-414.243066,30.824,-1655.278380704,-1665.080698793,-1674.563614801,-1539.578898793 +gdb_92244,CC1CC2OC3COC123,2.6109,1.72523,1.32386,1.1527,74.42,-0.231,0.0555,0.2864,1026.7904,0.159406,-422.966816,-422.959143,-422.958199,-422.998818,30.282,-1824.4974777161,-1836.569495858,-1847.238403876,-1695.0680988851 +gdb_129546,NC(C#C)C1=CON=N1,3.37041,1.21161,0.93481,2.6408,68.13,-0.2585,-0.0457,0.2127,1173.3959,0.100074,-432.792742,-432.784529,-432.783584,-432.826218,29.795,-1406.470434695,-1413.7595792391,-1421.462879723,-1310.725111475 +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_132663,c1c(nc(c(n1)N)O)F,3.22058,1.41012,0.98143,2.3836,66.1,-0.2109,-0.0361,0.1748,1074.7931,0.090403,-494.096076,-494.088878,-494.087934,-494.127562,28.063,-1363.579567036,-1370.616452962,-1377.7273849501,-1273.102181871 +gdb_60035,CC(C)CN(C=O)C=O,2.77265,0.94596,0.81621,5.8746,77.83,-0.2508,-0.036,0.2148,1478.2595,0.168213,-440.332015,-440.321665,-440.320721,-440.368045,36.294,-1904.7163457491,-1915.9964475331,-1927.258351556,-1770.820985365 +gdb_61375,CC(OC(=N)C=O)C#C,3.64979,0.8571,0.75619,2.0451,74.21,-0.2701,-0.0798,0.1903,1473.889,0.12067,-437.859622,-437.849997,-437.849053,-437.894737,33.923,-1608.97072654,-1617.151561373,-1626.041481376,-1501.243118965 +gdb_108703,CCC1=C2COC2CC1,3.02759,1.19663,0.92917,1.9232,86.68,-0.2264,0.0112,0.2376,1320.0108,0.183233,-387.066524,-387.057871,-387.056927,-387.100226,32.8,-2023.3983779371,-2036.633170256,-2048.488070284,-1881.9208263061 +gdb_84456,OC1C=CC2(O)COC12,2.84141,1.62345,1.27836,2.4798,68.59,-0.2499,-0.007,0.2428,996.8672,0.136568,-458.943288,-458.935652,-458.934708,-458.975136,30.275,-1673.4002131151,-1683.717716093,-1693.200632101,-1556.9891359981 +gdb_114384,CC1(C)C2CC(CO)N12,2.45723,1.29019,1.12333,2.6373,82.28,-0.2307,0.0659,0.2966,1229.3456,0.193532,-404.299082,-404.289602,-404.288658,-404.332934,36.587,-2020.3838247011,-2033.9875923121,-2046.435488345,-1872.0068116151 +gdb_108319,CCC12COC1C(O)C2,3.04846,1.20213,1.01672,3.0868,78.21,-0.2388,0.0577,0.2965,1254.2984,0.181598,-424.188053,-424.178844,-424.1779,-424.222148,34.588,-1962.9830664351,-1975.8683362411,-1987.7232362691,-1821.496102169 +gdb_74030,CC1=C2NCC2OC1=O,2.87009,1.61873,1.0996,4.9852,74.56,-0.2385,-0.0383,0.2003,1066.7126,0.124601,-437.887206,-437.879306,-437.878361,-437.920031,29.16,-1626.279934796,-1635.543222654,-1644.432515148,-1517.115331611 +gdb_72214,CC12OC3CC=CC1C23,3.27978,1.64757,1.36806,1.4508,80.52,-0.2137,0.0229,0.2366,1001.3793,0.160725,-385.872749,-385.865443,-385.864499,-385.903974,29.973,-1902.145441376,-1914.4483828301,-1925.117290848,-1772.484511724 +gdb_62581,CC1(C)C2C1C1OCC21,3.18418,1.45292,1.28662,1.7606,81.81,-0.2409,0.0609,0.3017,1083.921,0.182752,-387.023763,-387.015654,-387.01471,-387.055726,32.932,-1996.565465588,-2010.1416228031,-2021.996522831,-1853.9966758061 +gdb_60386,CC(O)CCC1(O)CC1,3.48921,0.70257,0.69136,2.1606,82.49,-0.2535,0.0687,0.3221,1772.6995,0.202979,-425.413813,-425.403079,-425.402135,-425.450004,40.058,-2104.3068783611,-2118.0123024301,-2131.053194468,-1950.764211187 +gdb_101988,CCC(C=O)C#CC#C,3.32374,0.70438,0.59854,2.1908,93.48,-0.2457,-0.0437,0.202,1805.8077,0.131826,-384.648814,-384.638513,-384.637569,-384.685204,35.785,-1761.9668333751,-1770.613279886,-1780.096195894,-1648.91794948 +gdb_73335,CC12CCC3C(C13)C2=O,2.38092,1.87696,1.51679,3.3897,78.5,-0.2288,0.0051,0.2339,974.0873,0.160441,-385.904563,-385.896888,-385.895944,-385.936391,30.536,-1922.1090127021,-1934.1804033351,-1944.849311353,-1792.8264709771 +gdb_71772,CC12OC3C4OC1C2C34,3.28269,1.90855,1.67291,1.7186,69.21,-0.2027,0.0794,0.2821,864.3677,0.137554,-421.796908,-421.79048,-421.789535,-421.827317,27.001,-1718.221298458,-1729.297459817,-1738.779748316,-1601.1632595621 +gdb_36113,N#CCC12NC1C1NC21,3.78635,1.14454,1.04369,5.5185,72.71,-0.2168,0.0215,0.2384,1148.6722,0.124413,-396.82434,-396.816736,-396.815791,-396.856979,29.209,-1562.631696926,-1572.080727448,-1580.970019942,-1453.246210573 +gdb_87118,CC(C)(O)C1(O)CC1O,2.1476,1.46418,1.21745,1.5425,74.68,-0.2384,0.0636,0.302,1155.0065,0.178542,-461.340221,-461.329824,-461.32888,-461.374459,40.297,-1921.7940031841,-1933.933164789,-1945.7880648171,-1780.1407490331 +gdb_52125,O=COCC12CCC1O2,4.24601,0.91256,0.88608,5.1283,69.86,-0.2671,0.007,0.2741,1338.4891,0.134564,-458.942252,-458.933805,-458.93286,-458.976538,30.268,-1672.7501137911,-1682.5587069701,-1692.040995469,-1557.8689036161 +gdb_80508,CC1OC2C(N)C12C#N,2.28903,1.4622,1.23268,3.8329,74.47,-0.2397,0.0106,0.2504,1091.238,0.135862,-417.972065,-417.963427,-417.962483,-418.005069,32.328,-1667.258782532,-1676.947521492,-1686.4304375,-1551.468939325 +gdb_74791,CC1=CC2CC1CCC2,2.46479,1.60938,1.43879,0.3143,89.6,-0.2212,0.0291,0.2502,1083.3142,0.209636,-351.191526,-351.183667,-351.182723,-351.223288,32.687,-2238.1714908041,-2253.6822582661,-2266.723150304,-2082.3616336131 +gdb_59131,CC(C)C1C2C3OC2C13,4.01975,1.06827,0.97529,1.9949,81.75,-0.2295,0.0721,0.3016,1291.7221,0.181367,-386.998668,-386.990219,-386.989275,-387.031817,32.993,-1980.8181272331,-1994.1809313881,-2006.035831416,-1838.9935631251 +gdb_42368,C#CCC(=O)CN1CC1,3.08118,0.94291,0.75693,2.7713,78.78,-0.2383,-0.0182,0.2201,1483.6343,0.14417,-401.890722,-401.8811,-401.880156,-401.927085,34.24,-1764.819489289,-1774.7799396461,-1784.855851659,-1644.760074846 +gdb_32431,Cc1c(c(c[nH]1)NC)N,3.13794,1.18434,0.87465,1.4744,84.89,-0.1672,0.0599,0.2271,1352.5886,0.171451,-399.35295,-399.342839,-399.341894,-399.387627,37.116,-1893.653989588,-1905.0840660231,-1916.345342537,-1758.805443033 +gdb_104125,CCC1(C)OCC(=N)O1,2.40519,1.38919,1.2169,2.289,76.17,-0.2649,0.0246,0.2895,1159.2827,0.16968,-440.319247,-440.309932,-440.308988,-440.353385,34.738,-1896.7043108371,-1908.633884436,-1919.895788459,-1761.6217034251 +gdb_44507,O=C1CC2C3OC2C3N1,4.40665,1.37665,1.19176,1.604,68.29,-0.2481,0.0166,0.2646,1000.9386,0.12648,-437.860036,-437.853447,-437.852503,-437.891111,26.689,-1609.2305152661,-1619.3164674231,-1628.206387426,-1498.9677713311 +gdb_104490,CCC1(C=O)C2CCN12,2.61832,1.41417,1.10555,3.329,79.62,-0.241,-0.0239,0.2171,1164.8111,0.170166,-403.114324,-403.105463,-403.104519,-403.147751,33.435,-1904.7891367931,-1917.004226987,-1928.26613101,-1769.5163941541 +gdb_68256,CC1(C#N)N2CC1(O)C2,2.39369,1.53804,1.4521,2.965,73.25,-0.2657,0.0053,0.271,1007.232,0.135454,-417.940853,-417.932487,-417.931543,-417.973499,31.991,-1647.672971624,-1657.532393032,-1667.01530904,-1531.6584801951 +gdb_15797,CN(CC=O)C1CC1,5.40507,1.01865,0.94415,2.7506,72.67,-0.2145,-0.0243,0.1902,1250.3457,0.16331,-365.031454,-365.022477,-365.021533,-365.065824,32.006,-1756.635516911,-1767.888635808,-1778.558171335,-1631.081633664 +gdb_52261,O=CCCC1CN=CO1,5.38243,0.70321,0.66487,1.2154,73.42,-0.2528,-0.0251,0.2278,1635.7221,0.147414,-439.109713,-439.100895,-439.099951,-439.145078,30.638,-1765.5624599451,-1776.0268000291,-1786.102712042,-1644.6207678481 +gdb_12564,CC1CCOCCO1,3.13891,1.85112,1.28863,0.6758,71.57,-0.2395,0.0858,0.3253,994.0236,0.178069,-386.138518,-386.130524,-386.12958,-386.170679,30.501,-1835.747459068,-1848.505972056,-1859.768503588,-1702.1740108011 +gdb_8045,CC12CC(N1)C2C#N,3.50472,1.85685,1.51824,5.4159,70.08,-0.2539,0.0252,0.2791,870.1023,0.131502,-342.734867,-342.727733,-342.726789,-342.766043,27.244,-1558.938806461,-1568.682766213,-1577.573313725,-1451.3850188791 +gdb_98729,OCC(=O)C1OC1C#C,2.87808,1.08198,0.9093,2.9238,69.16,-0.2723,-0.0491,0.2232,1273.9102,0.108692,-457.704815,-457.695724,-457.69478,-457.739505,32.265,-1524.0988792721,-1531.726251167,-1540.023175165,-1422.842144505 +gdb_122824,CCCCNC(=O)OC,4.7622,0.55678,0.54931,2.2121,80.96,-0.2463,0.0644,0.3107,2140.5391,0.192628,-441.537608,-441.526296,-441.525352,-441.576448,38.362,-2033.385183672,-2045.8387272861,-2058.2866233191,-1887.8821618061 +gdb_27331,NC1=COC(O)=CC1=N,3.32485,1.36526,0.96881,3.0485,74.35,-0.1975,-0.009,0.1885,1134.1372,0.11425,-453.976855,-453.969081,-453.968137,-454.008752,30.624,-1533.931317793,-1542.384491532,-1550.68141553,-1430.561760223 +gdb_104746,CCC1(CC1C#C)OC,2.17163,1.20189,1.01301,0.7546,86.1,-0.2319,0.0494,0.2813,1323.1477,0.179016,-387.039183,-387.028739,-387.027795,-387.074506,38.411,-2006.241654368,-2018.3525780681,-2030.207478096,-1865.7812948261 +gdb_13131,C1CN(C1=O)CCO,3.75321,1.39631,1.11143,3.58,66.85,-0.2368,0.0403,0.2771,1067.3313,0.142148,-401.015422,-401.007009,-401.006065,-401.049259,29.474,-1610.242059774,-1620.07136075,-1629.554904267,-1497.46865233 +gdb_19725,C1OC2CC1C1NC21,3.93841,2.33819,2.16691,1.5099,65.83,-0.2346,0.0793,0.3139,711.0528,0.146649,-363.835483,-363.829957,-363.829013,-363.864719,23.769,-1634.0045705861,-1645.646117554,-1655.129661071,-1518.600017905 +gdb_75309,CC1=CCC2CC12C#N,2.35825,1.66961,1.16869,4.191,82.67,-0.2421,0.0042,0.2463,1092.6954,0.148489,-364.839126,-364.830977,-364.830032,-364.871591,31.374,-1869.1183876881,-1880.0037863111,-1890.079070815,-1746.8689668351 +gdb_99550,CNC(C#N)C(C)C#N,2.1845,1.26598,0.85381,5.8386,77.23,-0.2672,0.0071,0.2743,1344.9008,0.146616,-398.145556,-398.135351,-398.134407,-398.181228,35.41,-1763.855007956,-1773.4489930571,-1783.52490507,-1643.001794628 +gdb_69942,OC12CC1C1CCC1=C2,3.83796,1.35865,1.17991,1.6038,81.5,-0.2211,0.0155,0.2366,1083.2282,0.16027,-385.851884,-385.844341,-385.843396,-385.883388,30.999,-1889.052466091,-1901.206687912,-1911.874968421,-1759.56661145 +gdb_18921,O=C1C2CC3C2CC13,3.4437,2.62115,2.02321,3.1384,67.61,-0.2301,-0.0032,0.2269,716.5583,0.133233,-346.586766,-346.581112,-346.580167,-346.616282,23.549,-1626.879205891,-1637.5525064721,-1646.442426475,-1518.643943535 +gdb_4286,c1c[nH]c(cc1=O)O,3.93214,1.86878,1.26675,5.7573,63.27,-0.2135,-0.0083,0.2052,873.4745,0.097613,-398.661199,-398.654647,-398.653703,-398.691715,25.38,-1388.6491790951,-1396.0920633441,-1403.203622841,-1300.533737806 +gdb_36856,C(N1CC1)C12CC1CC2,3.59959,1.09729,1.02911,1.1914,85.91,-0.2185,0.0819,0.3004,1272.4601,0.195207,-367.14479,-367.136272,-367.135328,-367.178319,33.214,-2060.240058836,-2074.4481176141,-2086.896013647,-1911.916384015 +gdb_15969,N#CC1OCC11CO1,3.27923,1.91364,1.38569,3.2002,58.32,-0.2882,-0.0135,0.2747,857.2284,0.094745,-398.554556,-398.547544,-398.5466,-398.586283,24.967,-1321.729736808,-1328.883966917,-1335.995526414,-1234.374208918 +gdb_73621,OC12CCCC1C2C=O,2.17585,1.44101,1.1409,2.9434,76.87,-0.2397,-0.0195,0.2202,1152.4998,0.159338,-423.033089,-423.02455,-423.023606,-423.06629,32.484,-1866.0843816731,-1877.612977021,-1888.281885039,-1737.4073861331 +gdb_86023,CN1CC(C)(N=C1)C#N,3.09947,1.16675,1.09875,5.8552,78.71,-0.2307,0.0061,0.2368,1195.4435,0.147841,-398.154424,-398.145371,-398.144427,-398.188324,32.749,-1769.419757768,-1779.7366332371,-1789.81254525,-1647.4545984921 +gdb_87497,CC1OC11C2NC1C2O,2.97447,1.42655,1.15676,1.5193,72.66,-0.2473,0.069,0.3162,1101.2466,0.147105,-438.986527,-438.978502,-438.977557,-439.018832,31.469,-1688.2621362711,-1699.2240909921,-1709.299375496,-1565.4002666341 +gdb_56836,NC(C#N)C1C2CC1O2,3.16861,1.13411,0.97866,2.8589,72.75,-0.2513,0.0184,0.2697,1214.6231,0.136571,-417.930904,-417.922724,-417.92178,-417.964426,30.581,-1641.429884583,-1651.4060226651,-1660.888938673,-1525.965091038 +gdb_37162,C1N2C3C4C5OC5C13C24,4.11112,1.86613,1.63534,1.918,70.4,-0.2263,0.0593,0.2856,824.35,0.126357,-400.59289,-400.58734,-400.586396,-400.622438,24.307,-1578.269848715,-1589.008410232,-1597.898330235,-1467.304922209 +gdb_23275,CC1OC2CC2C1=NO,2.7467,1.47407,1.13679,0.7367,75.32,-0.2332,0.0021,0.2353,1101.1078,0.146958,-439.03349,-439.025137,-439.024193,-439.066209,32.255,-1717.7318414381,-1728.487973207,-1738.56388522,-1595.1297605271 +gdb_130676,C#CCc1[nH]c(=O)on1,6.37266,0.90433,0.79581,5.4124,65.36,-0.2607,-0.006,0.2548,1319.6104,0.088214,-452.729816,-452.721835,-452.720891,-452.763162,28.699,-1379.2547418561,-1385.8009157441,-1392.911847732,-1290.165406599 +gdb_11597,CC(=O)OCC1CO1,6.10175,0.95544,0.87094,1.6293,62.48,-0.2708,0.014,0.2848,1298.935,0.128038,-420.887611,-420.878857,-420.877912,-420.923012,29.237,-1542.3104454701,-1551.037213133,-1559.927133136,-1437.256026235 +gdb_67802,CC12C3OC1C=CC23O,2.3759,1.9654,1.58817,0.7707,72.13,-0.2168,-0.0007,0.216,922.2858,0.135154,-421.775935,-421.76831,-421.767366,-421.807388,30.667,-1705.0605522011,-1715.385585287,-1724.868501295,-1588.657632701 +gdb_46813,O=C1CCC2CC12C#C,2.60212,1.6024,1.15868,3.4245,79.59,-0.2386,-0.0155,0.223,1074.4187,0.135747,-384.680453,-384.672453,-384.671509,-384.712848,31.191,-1781.820590626,-1791.910935346,-1801.393851354,-1666.2648082761 +gdb_65382,CC1(OC1C1CC1)C=O,3.48234,0.89303,0.89189,2.9179,78.45,-0.251,-0.0329,0.218,1408.8088,0.15636,-423.007399,-422.997926,-422.996981,-423.042552,34.096,-1849.9636754631,-1860.906177405,-1871.574457914,-1722.5115774911 +gdb_50866,C1CC1NC(=O)CC=O,4.99802,0.71342,0.66511,3.709,74.91,-0.2472,-0.0267,0.2205,1671.1052,0.1457,-439.108169,-439.098573,-439.097629,-439.144715,33.396,-1764.593586049,-1774.569724131,-1784.645636144,-1644.3929820811 +gdb_94780,OC1CCC2(OC12)C=O,3.83805,1.13804,0.99938,1.2254,69.11,-0.2628,-0.0414,0.2214,1175.4612,0.135322,-458.964621,-458.956456,-458.955511,-458.997533,30.693,-1686.7868626121,-1696.772413329,-1706.254701828,-1571.043455071 +gdb_20596,Cc1c([nH]nn1)CO,3.4048,1.79921,1.20302,5.61,63.51,-0.2375,0.0078,0.2453,958.6324,0.119365,-395.980279,-395.97225,-395.971306,-396.013612,27.748,-1427.6570210621,-1435.949552497,-1444.2471040041,-1327.5781206881 +gdb_76035,CC1(C=O)C(O)C1C#C,2.75882,1.14822,1.0367,3.1296,77.68,-0.2515,-0.0306,0.2209,1205.1735,0.13177,-421.788371,-421.77854,-421.777596,-421.823191,35.358,-1712.864254125,-1721.805002357,-1731.287918365,-1598.574157428 +gdb_102491,CC(C)(C(CO)CO)O,1.8071,1.38072,0.98746,3.0654,77.67,-0.2464,0.0633,0.3097,1321.4935,0.202923,-462.554469,-462.543333,-462.542389,-462.590572,41.586,-2055.8939315021,-2069.3464694441,-2082.387361482,-1902.040019864 +gdb_51474,O=CCN1C2CCCC12,3.38194,0.96337,0.94101,3.5048,79.4,-0.2299,-0.019,0.211,1341.8824,0.17109,-403.136508,-403.127882,-403.126938,-403.171523,31.762,-1918.709796449,-1931.072351258,-1942.334255281,-1784.433538102 +gdb_10260,CN(C)C(C#N)C#N,2.41981,1.87209,1.32689,4.0421,65.85,-0.2617,-0.0204,0.2413,959.1693,0.117587,-358.84018,-358.831427,-358.830483,-358.873494,30.222,-1476.419490434,-1484.2583328621,-1492.555884369,-1376.584691061 +gdb_42627,O=C1C2CC3C2N3C1=O,2.79213,1.98903,1.4422,5.2364,65.25,-0.2402,-0.0822,0.158,876.1612,0.102012,-436.670961,-436.664472,-436.663528,-436.701958,25.352,-1490.9268710051,-1499.2984685741,-1507.002396567,-1393.9861431401 +gdb_126382,CCc1c(=O)[nH]ncn1,2.72666,1.49789,0.97826,1.026,74.37,-0.2464,-0.0734,0.173,1162.1553,0.125719,-434.108793,-434.100776,-434.099832,-434.141971,29.328,-1604.45266174,-1613.641903536,-1622.531823539,-1495.149379066 +gdb_35709,C#CC1OCC1C1CC1,2.36518,1.33383,0.94873,2.0038,80.98,-0.2523,0.0235,0.2758,1265.1961,0.158218,-385.81538,-385.806491,-385.805547,-385.849928,32.95,-1866.1458775551,-1877.455472262,-1888.12438028,-1738.57016031 +gdb_130661,c1nc(=O)c(no1)C#N,3.17755,1.58503,1.05752,4.7993,61.77,-0.2947,-0.123,0.1717,987.2853,0.054237,-467.592559,-467.58568,-467.584736,-467.624599,24.17,-1144.863187613,-1149.434590678,-1154.766534651,-1074.702661341 +gdb_113398,CCC1CC11C2CC1O2,4.06385,0.99577,0.91718,2.0318,83.82,-0.2298,0.0848,0.3146,1365.2405,0.181656,-386.999712,-386.991138,-386.990194,-387.033079,33.271,-1981.4732466291,-1994.7576121591,-2006.612512187,-1839.7854794831 +gdb_115486,CCC1OCC(CO)=C1,3.90046,0.85393,0.73906,2.3814,82.61,-0.2246,0.0251,0.2497,1583.5902,0.181133,-424.229268,-424.219309,-424.218364,-424.264841,35.595,-1988.8458498701,-2001.260487926,-2013.114760445,-1848.286343906 +gdb_128315,Cc1c([nH]nc1NC)C,3.11044,1.2087,0.88637,1.9314,84.2,-0.1844,0.0424,0.2268,1345.7364,0.170954,-399.360615,-399.350356,-399.349412,-399.396218,36.193,-1898.463846073,-1909.801051176,-1921.062955199,-1764.196372852 +gdb_40271,C1CC2(CC2)N=COC1,2.98854,1.41112,1.08909,2.137,82.28,-0.2283,0.0273,0.2557,1153.1961,0.172932,-403.145066,-403.137102,-403.136158,-403.177631,31.45,-1924.0800184711,-1936.8579842381,-1948.119888261,-1788.2663630741 +gdb_133107,CCc1c(nccn1)F,2.77206,1.49957,1.0512,1.0703,74.32,-0.261,-0.0514,0.2096,1117.9177,0.125031,-442.094993,-442.087202,-442.086258,-442.127961,28.739,-1647.837378982,-1657.169065321,-1666.058985324,-1538.7976500881 +gdb_66271,CC1(OCOC1=O)C#C,2.14047,1.64674,1.46758,2.7045,66.57,-0.2712,-0.0112,0.2601,990.1976,0.110633,-457.762854,-457.754391,-457.753447,-457.795916,30.892,-1560.5188741231,-1568.54032167,-1576.8372456681,-1458.240554704 +gdb_86107,CC1=CC2CC2C(O)C1,2.41168,1.49764,1.03089,1.269,84.91,-0.2177,0.0243,0.242,1214.0427,0.183472,-387.097656,-387.089018,-387.088074,-387.130473,34.187,-2042.933988125,-2056.1781930791,-2068.033093107,-1900.9010910291 +gdb_14268,C1C2CC1CC=CC2,2.8248,2.54701,1.73623,0.2075,79.34,-0.2341,0.0376,0.2717,843.1304,0.180654,-311.875313,-311.868677,-311.867733,-311.90562,27.634,-1943.935658249,-1957.547583477,-1968.810115009,-1809.71085564 +gdb_106092,CNC12C3OC1C(=O)C23,3.05423,1.3663,1.20479,3.8153,69.49,-0.2273,-0.0046,0.2227,1069.4077,0.123637,-437.81248,-437.804684,-437.80374,-437.845103,29.441,-1579.388697262,-1588.717246056,-1597.607166059,-1470.097337259 +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_84862,CN1C=CCC=CC1=O,2.56486,1.66867,1.07561,3.2479,81.98,-0.2182,-0.0282,0.19,1117.8433,0.148916,-401.987308,-401.978875,-401.977931,-402.02092,31.2,-1825.428073563,-1836.1346321211,-1846.210544134,-1703.642381861 +gdb_40793,C1OC1C1OCC2NC12,3.8326,1.1963,1.01461,2.3208,72.05,-0.2434,0.0713,0.3146,1178.1976,0.148872,-439.030657,-439.023019,-439.022075,-439.063401,28.994,-1715.9541084411,-1727.158909145,-1737.234821158,-1593.367715255 +gdb_98339,COC(=O)C(N)CC#C,3.28586,0.88332,0.74552,2.1217,75.22,-0.2457,0.0036,0.2493,1518.9468,0.144832,-439.07449,-439.063864,-439.06292,-439.111182,36.585,-1743.4597104381,-1752.78951425,-1762.865426263,-1623.350722784 +gdb_66563,CC12C3C1N1CC2(O)C31,2.3843,2.21915,1.60514,0.9557,74.14,-0.2119,0.0656,0.2776,904.0312,0.147849,-401.853818,-401.846481,-401.845536,-401.885008,29.997,-1741.661897153,-1753.056205575,-1763.131490079,-1618.3563786531 +gdb_15919,C#CC12COC1CN2,3.71146,1.89754,1.53316,0.669,67.49,-0.2306,0.0187,0.2493,842.3449,0.118622,-362.571521,-362.564462,-362.563518,-362.602727,26.938,-1468.7086598421,-1477.611130025,-1485.908681532,-1367.9112616631 +gdb_108883,CCC1=CC(OC1)C#C,3.23425,0.96198,0.88094,2.1408,84.37,-0.2401,0.0126,0.2527,1410.2985,0.157626,-385.859751,-385.850391,-385.849447,-385.894608,34.154,-1893.9890793941,-1905.0031173621,-1915.67202538,-1766.6072624301 +gdb_95009,OC1CCC2C3CC2C13,2.83903,1.6482,1.33369,1.6085,81.33,-0.2528,0.0683,0.3211,1035.1966,0.186008,-387.054507,-387.0472,-387.046256,-387.085888,30.499,-2015.8576022841,-2029.937021717,-2041.791921745,-1872.923602264 +gdb_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_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_6048,CC(C)C(C)(O)CO,2.97322,1.4869,1.2598,2.2245,73.89,-0.2537,0.0614,0.3151,1093.3459,0.197484,-387.345222,-387.334883,-387.333939,-387.379578,38.628,-1965.11345949,-1978.1775693611,-1990.626092903,-1819.546431706 +gdb_51630,O=CCC1CC2CC1C2,4.02572,0.96857,0.93081,2.7871,82.66,-0.2467,-0.0187,0.2279,1331.5009,0.184115,-387.092144,-387.084071,-387.083127,-387.125674,31.257,-2039.4751585171,-2053.073906056,-2064.928806084,-1897.8896753381 +gdb_73649,CC12OCCC1OC2=N,2.36953,1.75158,1.47536,2.9469,72.49,-0.2575,0.0186,0.2761,989.2701,0.148478,-439.098181,-439.090313,-439.089369,-439.130387,30.396,-1758.3260261571,-1769.3864997911,-1779.462411804,-1635.402033129 +gdb_72187,CC12OC3CN4C(C14)C23,3.11329,2.03872,1.64039,1.7999,73.42,-0.2207,0.0686,0.2893,873.4467,0.149405,-401.894269,-401.887738,-401.886794,-401.924705,27.58,-1767.0452637121,-1778.945344388,-1789.021256401,-1643.266603426 +gdb_129388,c1(nc([nH]n1)N)C(=N)N,4.36292,1.11202,0.88774,6.1645,70.24,-0.2208,-0.0102,0.2106,1232.788,0.116084,-446.347153,-446.338928,-446.337984,-446.379932,30.983,-1444.546425797,-1452.715337959,-1461.012261957,-1341.009950833 +gdb_67787,OC12C=CC3C4C(C14)C23,2.71428,2.38593,1.65037,1.1996,74.25,-0.231,0.0079,0.2389,838.8901,0.137775,-384.6347,-384.628464,-384.62752,-384.664685,27.389,-1753.1101713491,-1764.307441945,-1773.790357953,-1636.042092309 +gdb_51500,N=COC1C=CNC1=O,3.47876,1.19672,0.93515,4.5323,69.95,-0.2373,-0.0332,0.2041,1194.1867,0.112796,-453.972213,-453.964063,-453.963118,-454.005723,29.372,-1531.0184210151,-1539.2356513701,-1547.531947859,-1428.661035462 +gdb_99525,COC(C#C)C(C)(C)O,1.99159,1.41985,1.02995,0.5416,80.99,-0.2623,0.0398,0.302,1275.1789,0.176914,-424.182854,-424.171499,-424.170555,-424.218738,41.227,-1959.7206471441,-1971.259282636,-1983.114182664,-1819.356296479 +gdb_51746,N=COC1CNC1C#C,2.2185,1.42702,0.94501,4.231,76.92,-0.2409,0.0158,0.2567,1230.5629,0.134689,-417.931995,-417.922941,-417.921997,-417.966674,32.443,-1642.114496902,-1651.542192118,-1661.025108126,-1527.37573127 +gdb_743,Cc1nnon1,9.72565,3.72581,2.7397,2.7404,40.37,-0.3198,-0.0698,0.25,446.7216,0.061106,-317.361117,-317.356099,-317.355155,-317.389628,16.782,-847.508635328,-852.35802488,-857.098855375,-789.40004691 +gdb_127905,CN=c1[nH]c(no1)C#C,6.92108,0.90875,0.80736,3.5003,76.95,-0.2218,-0.0488,0.1731,1352.2314,0.099266,-432.816515,-432.807787,-432.806842,-432.850898,30.6,-1421.388206152,-1428.354183561,-1436.057484045,-1326.212033595 +gdb_44930,O=C1NC2CC1OC2=O,3.18241,1.52589,1.50156,3.8895,61.0,-0.2599,-0.0185,0.2414,904.8229,0.103788,-473.887444,-473.881053,-473.880109,-473.918267,25.318,-1490.0960490891,-1498.5285150311,-1506.232443024,-1392.7901109861 +gdb_132795,c1c(c(c(cn1)F)N)F,2.35518,1.78458,1.016,2.8418,64.6,-0.2339,-0.0131,0.2208,1030.9515,0.089545,-502.04811,-502.040895,-502.039951,-502.079638,27.783,-1385.524811784,-1392.551657566,-1399.662589554,-1295.469112667 +gdb_17301,OC12CCC1N1CC21,3.13023,2.44627,1.86722,0.5038,66.62,-0.2198,0.0693,0.2892,772.0277,0.142755,-363.784607,-363.777965,-363.777021,-363.814813,27.366,-1602.079422702,-1613.020669626,-1622.504213143,-1487.283553751 +gdb_41289,C1OC23CC4OC12CC34,2.91786,2.11989,1.9022,0.8411,70.74,-0.2426,0.0509,0.2934,813.3291,0.137848,-421.717805,-421.711849,-421.710905,-421.747643,25.986,-1668.5834540311,-1679.955799638,-1689.4387156461,-1551.167107496 +gdb_6553,CC1OC1C(C)(C)O,3.11903,1.5458,1.39685,2.6939,71.25,-0.2522,0.062,0.3142,1022.7942,0.173846,-386.126141,-386.116718,-386.115774,-386.159703,35.355,-1827.9807801751,-1839.842582802,-1851.105114334,-1695.286472017 +gdb_128188,CNc1cc(n[nH]1)C#C,4.4423,0.95959,0.79397,4.2472,82.68,-0.2045,0.0036,0.2081,1391.0633,0.124873,-396.909774,-396.901059,-396.900115,-396.94322,32.228,-1616.242300832,-1624.994168855,-1633.884088858,-1507.363214242 +gdb_19654,O=C1C2CC3CN2C13,4.63255,2.11344,1.95852,3.4311,64.14,-0.2453,-0.0224,0.2229,719.3217,0.12154,-362.615641,-362.610102,-362.609158,-362.645105,22.731,-1496.394356922,-1506.250640785,-1514.548192292,-1394.503838065 +gdb_71042,OC12CC3=CC(=O)C1C23,3.37195,1.54972,1.2544,3.5637,74.72,-0.2334,-0.0735,0.1599,969.3542,0.1122,-420.546549,-420.539623,-420.538679,-420.577569,28.021,-1561.4613926411,-1570.44794903,-1578.744873028,-1458.157723516 +gdb_112261,CCC1NC(=O)C1CC,2.45063,1.10978,0.82716,3.7041,83.65,-0.2407,0.0377,0.2784,1471.6749,0.193283,-404.386584,-404.37633,-404.375386,-404.422303,37.053,-2075.2921172191,-2088.410192864,-2100.858088897,-1928.086663436 +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_76618,CC1C(O)C1C(C)(C)C,2.1687,1.28518,1.11734,1.4505,88.88,-0.2452,0.0617,0.3069,1303.2552,0.226642,-389.478023,-389.467123,-389.466178,-389.513065,42.082,-2280.9324641001,-2296.311454672,-2310.537711211,-2113.553850985 +gdb_21404,N=C1NC(=O)N=NO1,4.06057,2.06063,1.36694,1.3691,54.21,-0.2863,-0.114,0.1723,787.8436,0.059717,-446.755759,-446.749156,-446.748212,-446.787098,23.285,-1002.173916103,-1006.917256634,-1012.249828116,-933.707036622 +gdb_14388,CC1(O)C2C3OC1C23,3.74343,2.24359,1.90328,0.6072,62.76,-0.2267,0.0722,0.2989,750.1497,0.129627,-383.664992,-383.658201,-383.657257,-383.69534,27.4,-1539.290872162,-1549.250067501,-1558.140615013,-1431.321673622 +gdb_110125,OCC1C(CO)C1C#C,2.237,1.20812,0.9499,0.9251,77.6,-0.2565,0.0316,0.2882,1290.902,0.157333,-422.965712,-422.955698,-422.954754,-423.001125,36.506,-1823.8047077801,-1834.407727353,-1845.076635371,-1696.5157621481 +gdb_92353,OC1CC2COC(C1)O2,2.47852,1.78838,1.73888,1.1504,68.88,-0.2555,0.0792,0.3347,917.5004,0.162859,-460.178483,-460.171507,-460.170563,-460.209472,29.022,-1820.6445724561,-1833.153336862,-1843.82224488,-1690.3235033361 +gdb_123962,c1c2c([nH]n1)NC=NC2,3.84355,1.60039,1.14043,3.3142,72.11,-0.2015,0.0058,0.2073,990.2082,0.117678,-413.013337,-413.006584,-413.00564,-413.044502,26.279,-1532.624844055,-1541.718704483,-1550.015628481,-1428.691783403 +gdb_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_73805,CC1=C(C)C(CC1)C=O,2.43649,1.30078,0.96681,2.9314,87.18,-0.2237,-0.0223,0.2014,1292.0754,0.180923,-387.131645,-387.121781,-387.120837,-387.166856,35.573,-2064.2623915261,-2076.7372704461,-2088.592170474,-1923.7317509761 +gdb_117929,CCC(=O)C(C)CCO,2.55542,0.77433,0.66406,3.2482,82.94,-0.2383,-0.0066,0.2317,1793.1779,0.202244,-425.449842,-425.438128,-425.437184,-425.488365,40.469,-2126.9154001221,-2140.005865371,-2153.046757409,-1974.836083936 +gdb_44537,N=C1OC2C3CC3C2O1,3.66485,1.53302,1.45464,4.5476,68.26,-0.2512,0.0588,0.31,932.4442,0.126697,-437.873667,-437.86713,-437.866185,-437.904771,26.23,-1617.7840904451,-1627.90267307,-1636.791965564,-1507.539544271 +gdb_40573,C1CC1C1C2C3OC1C23,4.21314,1.17876,1.11011,1.5907,78.3,-0.2285,0.0817,0.3102,1155.255,0.160221,-385.802112,-385.794884,-385.79394,-385.834151,29.114,-1857.8200881431,-1870.1719752991,-1880.840883317,-1728.6699508171 +gdb_38033,C1C2C=C3COCC3N12,3.61212,1.56871,1.25428,1.7029,76.47,-0.2265,-0.001,0.2255,1000.6926,0.150618,-401.913806,-401.907005,-401.906061,-401.944956,27.458,-1779.3049070451,-1791.0355602911,-1801.111472304,-1655.974288185 +gdb_91628,CC1CC2OC1C1NC21,2.92309,1.68826,1.479,2.9861,76.55,-0.2306,0.079,0.3096,981.3205,0.174402,-403.127694,-403.120658,-403.119714,-403.15877,29.521,-1913.1789321231,-1926.539226242,-1937.801130265,-1776.430915825 +gdb_1932,CC12CC1(O)CO2,3.67706,2.8532,2.21604,2.025,57.49,-0.2261,0.0729,0.2989,662.1094,0.123614,-345.608535,-345.601588,-345.600644,-345.638911,26.24,-1407.7116474971,-1416.683771179,-1424.981950195,-1308.8871376141 +gdb_124629,CC(C)Nc1c[nH]nc1,4.21632,0.88795,0.84193,2.6109,82.2,-0.186,0.0306,0.2166,1448.7181,0.172227,-399.344186,-399.33497,-399.334026,-399.378919,34.452,-1888.154500712,-1900.1461977021,-1911.408101725,-1753.341094661 +gdb_26507,c1c[nH]cc1C2(CC2)O,3.6767,1.17974,1.01726,3.2156,78.42,-0.2036,0.0422,0.2458,1193.3474,0.148635,-401.964914,-401.956713,-401.955768,-401.998425,32.067,-1811.3756370171,-1822.2277776631,-1832.303062167,-1689.5265669061 +gdb_66609,OC12C3C1N1C=NC3C21,4.40532,1.66873,1.54435,2.026,66.21,-0.2331,-0.0082,0.2249,846.8682,0.114834,-416.724396,-416.718394,-416.71745,-416.754362,25.294,-1512.1868759251,-1521.752623121,-1530.049547119,-1407.8616221481 +gdb_63032,CC1(C)C2N1CC21CN1,3.34351,1.22029,1.15967,2.3437,83.41,-0.2183,0.072,0.2904,1184.0273,0.182191,-383.199186,-383.190426,-383.189482,-383.231961,34.556,-1945.769867056,-1958.9368884031,-1970.791788431,-1803.350424416 +gdb_37167,C1C2C1C13CCC1C2O3,3.49816,1.70385,1.58263,1.5906,77.72,-0.2383,0.0917,0.33,924.0734,0.161797,-385.801303,-385.794975,-385.794031,-385.831453,27.989,-1857.3124333621,-1870.2290786181,-1880.897986636,-1726.9769315351 +gdb_62041,CC(NCC1CC1)C#N,4.39293,0.72843,0.67158,4.8965,84.15,-0.2361,0.0334,0.2696,1693.4966,0.182092,-383.25738,-383.247325,-383.246381,-383.293746,36.374,-1982.287125802,-1994.6415229941,-2006.496423022,-1842.121067981 +gdb_123419,c1cn(nn1)CC2CC2,4.6923,0.96865,0.90844,4.488,77.44,-0.2542,0.0043,0.2585,1316.6528,0.149801,-398.114125,-398.106245,-398.105301,-398.147925,29.103,-1744.131772577,-1755.1847161031,-1765.260628116,-1622.103862401 +gdb_115012,CCC1OC=NC11CC1,2.56084,1.44389,1.0452,1.6281,80.06,-0.2277,0.0237,0.2514,1204.2151,0.171323,-403.158318,-403.149696,-403.148752,-403.192128,32.659,-1932.3957677391,-1944.760832584,-1956.022736607,-1797.363361047 +gdb_131486,OC1CC1C1=NC=NO1,3.89202,1.24025,1.09146,1.9719,68.39,-0.2562,-0.0301,0.2261,1090.956,0.113523,-453.926827,-453.919444,-453.9185,-453.959121,27.723,-1502.5382975411,-1511.236827299,-1519.533751297,-1399.4178610441 +gdb_110857,CCC1C2CC(C)C12C,2.10812,1.24354,1.08378,0.229,93.49,-0.2374,0.0849,0.3223,1358.725,0.228264,-352.340486,-352.33028,-352.329336,-352.375112,39.028,-2331.30261153,-2347.1177208571,-2361.344604905,-2163.9189783431 +gdb_14050,C1CCC2(C1)CCO2,4.17888,1.61593,1.51251,1.5243,73.99,-0.2357,0.0778,0.3135,942.3588,0.178888,-349.008301,-349.000703,-348.999758,-349.041033,28.787,-1890.7109723781,-1903.7186064391,-1914.980510462,-1757.7518554221 +gdb_71421,CC12NC3C1C2C3C#N,4.71765,1.15972,1.0658,4.4677,76.7,-0.2332,0.0336,0.2667,1137.436,0.137003,-380.815765,-380.808185,-380.807241,-380.847682,29.531,-1705.854978595,-1716.208249586,-1725.691165594,-1589.6390567771 +gdb_83636,CC1C2CCC2C1(C)C,2.07078,1.61685,1.2968,0.0853,91.6,-0.2567,0.0769,0.3336,1181.9016,0.228712,-352.340439,-352.330866,-352.329922,-352.37431,38.07,-2331.273118607,-2347.4854411311,-2361.712325179,-2163.415716125 +gdb_59175,CC(O)C1C2OC(C)C12,2.55224,1.32914,1.08189,2.4541,78.66,-0.2337,0.0728,0.3066,1219.1896,0.180926,-424.182559,-424.173135,-424.172191,-424.216472,35.81,-1959.5355319891,-1972.28588736,-1984.140787388,-1817.934361085 +gdb_62741,CC1(C)N2CC(=O)C12C,2.44255,1.54081,1.24558,2.387,80.55,-0.2355,-0.0203,0.2152,1111.3114,0.168415,-403.13601,-403.126508,-403.125564,-403.169812,35.733,-1918.397296967,-1930.2101538921,-1941.472057915,-1783.359870203 +gdb_26919,c1cc(=O)oc(c1O)O,3.12884,1.44362,0.98784,3.2855,67.06,-0.2046,-0.0514,0.1532,1081.2487,0.088367,-493.759471,-493.751711,-493.750767,-493.791561,29.231,-1422.0627783271,-1428.747631704,-1435.858563692,-1332.2894582601 +gdb_86228,CC1CC(O)C(N1)C#N,2.17331,1.42982,1.0709,3.7991,75.15,-0.2485,0.0251,0.2736,1189.459,0.160218,-419.221394,-419.21236,-419.211415,-419.255699,33.623,-1823.372354079,-1834.589704963,-1845.257985472,-1695.027938309 +gdb_116499,CCC1CCOCOC1,2.84935,1.09478,0.86927,2.257,81.89,-0.2522,0.0797,0.3318,1414.9463,0.207088,-425.428122,-425.418728,-425.417784,-425.462859,35.098,-2113.285904642,-2127.8321907711,-2140.873082809,-1958.830839382 +gdb_101579,CCC(C)OC(=N)OC,2.74317,0.918,0.77786,1.2667,80.76,-0.2529,0.0611,0.314,1593.8265,0.191738,-441.505105,-441.494207,-441.493263,-441.541654,38.692,-2012.9892586451,-2025.702590985,-2038.1504870181,-1866.04861366 +gdb_101084,CCC(C)C1(CC1)C=O,2.52382,0.99881,0.9662,2.8145,86.28,-0.2455,-0.0208,0.2247,1423.2104,0.203357,-388.300807,-388.290304,-388.289359,-388.336392,38.599,-2170.0704490701,-2183.9214552271,-2196.961719756,-2016.4035351141 +gdb_131223,c1c2c([nH]c1O)nno2,5.3966,1.29576,1.04488,5.7936,64.74,-0.2145,-0.0296,0.1849,1015.1479,0.07848,-468.785342,-468.778421,-468.777476,-468.816432,26.291,-1265.493635246,-1271.815788421,-1278.333096895,-1181.3660136521 +gdb_94879,CC1OCC23CC12CO3,2.94367,1.6236,1.36696,1.3277,73.99,-0.2336,0.0521,0.2857,1007.3889,0.15998,-422.972383,-422.96479,-422.963846,-423.004028,30.416,-1827.9908203191,-1840.113039181,-1850.781947199,-1698.337420775 +gdb_53883,C(C=O)OC(=O)C(=N)N,4.2174,0.85891,0.75828,1.2334,64.63,-0.2504,-0.0546,0.1958,1432.6364,0.110533,-491.120485,-491.111063,-491.110119,-491.15616,32.54,-1487.3845827,-1494.802994098,-1503.099918096,-1386.12973046 +gdb_43062,O=C1C2CC3C4C3N2C14,3.38271,1.87478,1.6393,3.1942,70.47,-0.2341,-0.0244,0.2097,845.2424,0.12708,-400.704973,-400.699025,-400.698081,-400.735156,24.871,-1648.6029399621,-1659.091752897,-1667.9816729,-1538.036481671 +gdb_127618,Cn1c2c(cn1)NCC2,3.23294,1.5547,1.0773,2.8658,79.57,-0.1822,0.0284,0.2105,1104.8324,0.151427,-398.1368,-398.128907,-398.127963,-398.170383,29.206,-1758.360539152,-1769.4053250611,-1779.481237074,-1636.196459523 +gdb_12838,CC12CCC1C=CC2,2.86079,2.36083,1.73479,0.1298,79.04,-0.2332,0.0284,0.2616,860.5743,0.178793,-311.878856,-311.871637,-311.870693,-311.909811,29.28,-1946.158922636,-1959.4050101171,-1970.667541649,-1812.340745859 +gdb_6645,CC(=N)OCCC#C,7.16505,0.80999,0.73773,1.8012,72.18,-0.2683,0.0298,0.2981,1488.7223,0.139658,-363.839594,-363.830308,-363.829364,-363.874311,32.359,-1636.584260085,-1645.866373213,-1655.34991673,-1524.619084233 +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_110986,OCC1C2CC1(O)C2O,2.45182,1.2793,1.22069,1.1145,71.15,-0.2535,0.0571,0.3106,1137.531,0.158705,-460.097504,-460.088656,-460.087712,-460.130786,34.263,-1769.8295211451,-1781.163588703,-1791.832496721,-1640.947330162 +gdb_56463,CC(C#C)C(=O)NC=O,2.73432,1.11163,0.81864,5.2231,73.76,-0.2516,-0.036,0.2157,1348.3815,0.121368,-437.903016,-437.893314,-437.89237,-437.938986,33.83,-1636.2008520861,-1644.333368726,-1653.2232887291,-1529.0097647061 +gdb_83223,CC1(C)CCC2C(O)C12,2.35604,1.54825,1.32367,1.2165,84.31,-0.2428,0.0622,0.3051,1121.5927,0.206259,-388.294387,-388.28529,-388.284345,-388.327221,36.592,-2166.04184129,-2180.7751251011,-2193.81538963,-2010.6486500751 +gdb_100219,CCC(O)(CC#C)C#N,2.6544,1.16311,0.98408,3.3106,77.78,-0.2846,0.0161,0.3007,1269.9151,0.144163,-401.931563,-401.921353,-401.920409,-401.966567,37.069,-1790.447584358,-1800.039059423,-1810.114971436,-1669.535385184 +gdb_63496,CC1(O)CC1(C)OC=N,2.9834,1.09698,0.93864,4.6818,78.68,-0.2468,0.0273,0.2741,1326.1778,0.167065,-440.263995,-440.253698,-440.252754,-440.298921,37.903,-1862.0331835691,-1873.34654333,-1884.608447353,-1727.445053249 +gdb_78201,CN1C2C1C(C#N)C2N,2.99169,1.28594,1.06628,3.0528,77.23,-0.2418,0.0222,0.2641,1159.6744,0.148126,-398.083483,-398.074797,-398.073853,-398.116679,32.589,-1724.903641799,-1735.450813071,-1745.526725084,-1602.496716187 +gdb_89379,CC1CC2(C)CC2(C)O1,2.49199,1.46908,1.15405,1.2737,85.67,-0.2198,0.0825,0.3023,1205.956,0.204385,-388.300534,-388.290854,-388.28991,-388.334647,37.354,-2169.8991391131,-2184.2665851771,-2197.307477215,-2015.3085319091 +gdb_116066,CCC1CCCC(=O)C1,2.50445,1.13509,0.83745,3.0422,86.14,-0.2325,-0.0084,0.2241,1445.1352,0.206818,-388.341946,-388.332646,-388.331702,-388.37624,35.475,-2195.8855418211,-2210.4914413051,-2223.532333343,-2041.4085137461 +gdb_121808,CCOCC(C)(C)C#N,3.34734,0.77997,0.7437,3.9773,84.0,-0.2699,0.0373,0.3072,1653.0199,0.191209,-404.369442,-404.358288,-404.357343,-404.406059,39.428,-2064.5353579411,-2077.0886754861,-2089.53594401,-1917.8934072401 +gdb_86820,CC(=O)OC1CN(C1)C,4.53885,0.81413,0.76825,2.1591,77.3,-0.2186,0.0133,0.2318,1558.5701,0.168908,-440.297003,-440.287167,-440.286223,-440.333143,34.493,-1882.7460006411,-1894.3486420511,-1905.610546074,-1748.919666247 +gdb_118147,CCCC(C)C1COC1,3.14906,0.76425,0.65101,1.9998,89.05,-0.2412,0.0735,0.3146,1813.3985,0.227998,-389.479339,-389.468639,-389.467695,-389.515949,38.606,-2281.758265944,-2297.2627583161,-2311.489642364,-2115.363586941 +gdb_46667,O=C1CCC2N3CC12C3,2.82937,1.73148,1.30378,1.5394,75.84,-0.2156,-0.0272,0.1884,992.1435,0.149844,-401.866369,-401.859424,-401.85848,-401.897874,28.142,-1749.5377626121,-1761.178054562,-1771.253966575,-1626.4299094471 +gdb_45527,O=C1CN2CCC=CC12,3.24296,1.45274,1.09968,2.3494,78.03,-0.2227,-0.024,0.1987,1094.914,0.148938,-401.947831,-401.940308,-401.939363,-401.980323,29.215,-1800.65590077,-1811.9334925181,-1822.008777022,-1678.167398988 +gdb_107945,COC12CN3C1C3(C)C2,3.9214,1.21987,1.11103,1.8451,79.16,-0.2223,0.0768,0.2991,1178.4838,0.170019,-403.076756,-403.068184,-403.06724,-403.10971,32.984,-1881.214878681,-1893.611318976,-1904.873222999,-1745.645324285 +gdb_86492,CC1CC(N1)(C=O)C=O,2.52988,1.34271,1.04915,2.2334,73.57,-0.2384,-0.0553,0.1831,1180.8023,0.145176,-439.082979,-439.07364,-439.072696,-439.11771,33.24,-1748.7866343391,-1758.9240422341,-1768.9999542471,-1627.447101536 +gdb_77383,CC1C2(O)C3OC1(C)C23,2.53258,1.67355,1.34551,0.5541,74.28,-0.2164,0.0706,0.287,1034.6324,0.156957,-422.964785,-422.956129,-422.955185,-422.997294,33.911,-1823.2230069371,-1834.678183732,-1845.34709175,-1694.111775169 +gdb_86321,CC1CC(O)C1C(C)=O,1.91303,1.66622,1.10617,3.308,78.62,-0.2465,-0.0257,0.2207,1196.8114,0.181068,-424.243683,-424.234059,-424.233115,-424.278163,36.091,-1997.891392105,-2010.516245676,-2022.371145704,-1856.646018804 +gdb_21754,c12c(non1)onn2,5.4915,2.37128,1.65614,1.3054,49.01,-0.3119,-0.1328,0.1791,644.9344,0.036614,-445.451882,-445.446612,-445.445668,-445.481324,18.857,-811.830983624,-815.633688164,-819.780267636,-755.544681342 +gdb_86853,NC1CC(OC1=O)C#N,2.90508,1.26314,1.0417,3.8053,65.19,-0.262,-0.0137,0.2482,1133.9008,0.113759,-453.988525,-453.980324,-453.979379,-454.021838,29.6,-1541.254347823,-1549.439575219,-1557.735871708,-1438.773342997 +gdb_85477,CC1OC(=N)NC1C#N,2.44394,1.50201,1.12321,3.7972,70.78,-0.2522,0.0017,0.2539,1097.4087,0.125531,-434.103065,-434.094806,-434.093862,-434.136145,30.511,-1600.858290188,-1609.8956748061,-1618.785594809,-1491.493511632 +gdb_108123,COC12CC3CC1OC23,3.04896,1.5733,1.40112,2.4251,74.16,-0.2393,0.0806,0.3199,1005.8796,0.16026,-422.97027,-422.962856,-422.961912,-423.002164,29.552,-1826.6648938021,-1838.8994367751,-1849.568344793,-1697.1677439991 +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_72719,CC12CCC11CC2OC1,2.55393,1.94209,1.55138,1.6178,82.45,-0.2235,0.0722,0.2957,965.9571,0.183915,-386.989093,-386.981744,-386.980799,-387.020129,31.538,-1974.8097285581,-1988.8627926131,-2000.717065132,-1831.6592379331 +gdb_70460,CC12CN1CC2CC#N,3.54165,0.99654,0.89882,3.7223,79.51,-0.2452,0.0315,0.2767,1331.8577,0.159355,-382.046676,-382.037888,-382.036944,-382.080532,32.697,-1850.41108938,-1861.7834349871,-1872.452343005,-1722.040945741 +gdb_97271,CN=CN(C)C(=O)C=O,3.68515,0.91515,0.73984,1.1498,78.68,-0.2535,-0.0892,0.1642,1488.2997,0.133315,-455.172312,-455.162268,-455.161324,-455.208581,33.858,-1656.239724492,-1665.045558289,-1674.528474297,-1542.242674498 +gdb_25435,N=C1C=COC=C1C=O,2.66272,1.57199,0.98844,4.6089,73.45,-0.2396,-0.067,0.1726,1100.2551,0.102422,-436.719604,-436.712272,-436.711328,-436.75177,27.118,-1521.450791292,-1529.293398774,-1536.997326767,-1425.243621448 +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_50345,O=CC1CC2OCC1O2,3.08438,1.51134,1.3527,2.23,66.52,-0.2533,-0.0329,0.2204,979.0395,0.137512,-458.974565,-458.967378,-458.966434,-459.006639,27.443,-1693.0268121081,-1703.6260666271,-1713.108982635,-1576.757552025 +gdb_74572,CC1=CC2C(C1)NC2=O,3.38873,1.2546,1.07841,3.933,78.82,-0.2269,0.0132,0.2401,1160.5318,0.148766,-401.993812,-401.985826,-401.984882,-402.026425,30.626,-1829.5093920991,-1840.49644718,-1850.572359193,-1707.0968189061 +gdb_56436,CC(C#C)C(=O)C1CO1,2.19404,1.35966,1.06725,1.9264,74.92,-0.2475,-0.0359,0.2117,1196.8541,0.132253,-421.780179,-421.770588,-421.769644,-421.81527,34.083,-1707.723700397,-1716.815050789,-1726.2979667971,-1593.6036586391 +gdb_78586,CC12C3C1C(O)C2C3O,2.47259,1.53814,1.21985,2.6644,74.82,-0.24,0.0634,0.3035,1086.1233,0.158495,-422.968654,-422.960167,-422.959223,-423.001178,33.311,-1825.6508392581,-1837.2120650741,-1847.8809730921,-1696.549020125 +gdb_4545,Cn1cc(cc1N)N,3.90061,1.66281,1.18198,1.9887,73.19,-0.1626,0.0595,0.2221,1004.3594,0.143461,-360.06441,-360.055772,-360.054828,-360.09715,31.766,-1616.78321359,-1626.471325041,-1635.954868558,-1503.217262279 +gdb_42328,O=C(C#CC#C)C1CO1,3.07113,0.89728,0.72787,2.7521,83.56,-0.2661,-0.0874,0.1786,1467.303,0.086267,-419.352049,-419.343378,-419.342434,-419.386449,30.268,-1439.7535120551,-1445.8679597511,-1452.978891739,-1351.9417851221 +gdb_58340,CC(C)N(C=N)C(=O)C,2.1188,1.35106,1.01433,2.1101,82.36,-0.2469,-0.0133,0.2336,1283.9401,0.181159,-420.450272,-420.439883,-420.438939,-420.485658,37.844,-1966.652739067,-1978.796920744,-1990.651820772,-1825.615698754 +gdb_69372,CC12CC1C(C2)N1CC1,3.8928,1.00242,0.94337,0.6898,88.02,-0.2284,0.0911,0.3195,1368.787,0.194131,-367.155364,-367.146634,-367.14569,-367.18881,34.104,-2066.8753390021,-2080.9503658721,-2093.398261905,-1918.4995809341 +gdb_34770,C#CC1C2OC(C#N)C12,2.17156,1.92728,1.23731,4.4071,70.94,-0.2539,-0.0059,0.2481,988.1686,0.099646,-399.467763,-399.459987,-399.459043,-399.500222,28.975,-1500.0941499861,-1507.6587709811,-1515.362698974,-1404.326863951 +gdb_91693,OC1CC2CC1N2C=O,2.36072,1.79266,1.39536,3.9788,72.17,-0.2363,0.0242,0.2605,984.1685,0.149099,-439.082826,-439.075131,-439.074187,-439.114955,29.918,-1748.6906254621,-1759.8596581531,-1769.935570166,-1625.7183142411 +gdb_83596,CC12OCC1C(O)C2=O,2.35489,1.71576,1.28932,2.56,68.61,-0.2337,-0.0408,0.1928,1024.6677,0.133765,-458.937924,-458.929119,-458.928175,-458.971482,31.982,-1670.0342548391,-1679.618199796,-1689.101115804,-1554.696218112 +gdb_93933,CC1COC(O1)C(N)=N,3.37807,1.09587,1.00166,3.6702,73.73,-0.2389,0.0258,0.2647,1268.0261,0.159736,-456.353885,-456.344825,-456.343881,-456.388542,33.56,-1769.8357962351,-1781.0362043761,-1791.7051123941,-1641.456239961 +gdb_88024,CC1CC11CCC1C#N,2.25072,1.37242,1.08687,3.9924,83.75,-0.2784,0.0268,0.3052,1215.5625,0.170906,-366.011439,-366.002441,-366.001497,-366.045316,33.769,-1976.9037260911,-1989.0334750611,-2000.295379084,-1842.1693861741 +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_45918,N=C1COC(=N)C(=O)N1,2.98554,1.51018,1.02449,2.8197,68.49,-0.2785,-0.0658,0.2127,1076.2244,0.102773,-470.04514,-470.037606,-470.036662,-470.077779,27.817,-1428.176598514,-1435.89119416,-1443.595122153,-1331.650026589 +gdb_6987,CC1COCC1(C)C,2.34225,2.16912,1.54952,1.6579,76.87,-0.2388,0.0707,0.3095,967.3841,0.200044,-350.221267,-350.212309,-350.211365,-350.254066,34.134,-2024.006434158,-2037.937761467,-2050.386285009,-1877.7183985331 +gdb_69851,CC12NC1C1CC2(C)O1,2.30233,2.05802,1.49356,1.4522,77.58,-0.2265,0.0779,0.3044,978.2195,0.171288,-403.095095,-403.087184,-403.086239,-403.126769,32.418,-1892.7227662321,-1905.533989976,-1916.79526649,-1756.3500003161 +gdb_64021,CC1(C)CC=CC11CN1,2.08567,1.82191,1.35809,1.7029,86.9,-0.2239,0.0219,0.2458,1084.1453,0.194705,-367.204189,-367.195478,-367.194534,-367.236739,35.323,-2097.513465927,-2111.6004154681,-2124.048311501,-1948.5754597951 +gdb_51461,O=CNC1C2CC=CC12,3.71344,1.06734,1.05735,3.8948,78.91,-0.2288,0.0035,0.2322,1203.9132,0.149254,-401.968611,-401.960753,-401.959809,-402.001882,29.95,-1813.69553779,-1824.7629140231,-1834.838826036,-1691.6958655191 +gdb_27225,c1c2c(c([nH]1)O)CC=C2,3.31788,1.57066,1.07306,1.0759,79.21,-0.1745,0.0117,0.1862,1059.316,0.126601,-400.787818,-400.780395,-400.77945,-400.819317,29.346,-1700.5889230671,-1710.152160227,-1719.041452721,-1590.84826662 +gdb_71401,CC12CC3C1N2C31CC1,3.60058,1.37662,1.31839,1.523,83.55,-0.2326,0.0925,0.3252,1076.7545,0.171095,-365.936329,-365.928594,-365.927649,-365.968009,31.609,-1929.771525101,-1942.693817938,-1953.955094452,-1793.6585479111 +gdb_20515,CC(=O)c1c[nH]nc1,4.95955,1.54313,1.18559,1.7328,64.84,-0.2432,-0.034,0.2092,949.8512,0.108695,-378.767574,-378.760415,-378.75947,-378.799439,25.621,-1443.1295104751,-1451.080049505,-1458.783977498,-1349.123014694 +gdb_26566,c1[nH]c(c(c(=O)n1)N)O,2.39201,1.91144,1.06831,5.38,66.55,-0.2282,-0.0206,0.2076,1026.3445,0.103397,-470.065687,-470.057849,-470.056905,-470.098708,28.784,-1441.070025937,-1448.593858847,-1456.29778684,-1344.78316245 +gdb_62792,CC1(O)C2CC(C)(O)C12,2.89292,1.28297,1.15102,2.1293,78.99,-0.2385,0.0706,0.3091,1178.5664,0.179784,-424.19674,-424.187217,-424.186272,-424.229884,37.748,-1968.434237118,-1981.1224690981,-1992.976741617,-1826.3505117931 +gdb_109266,OCC1=CCC2OCC12,3.28538,1.21312,0.98678,2.6701,77.18,-0.2323,0.0262,0.2584,1217.0796,0.159979,-423.011872,-423.003585,-423.002641,-423.045154,31.025,-1852.7705232201,-1864.4572508361,-1875.126158854,-1724.1443559091 +gdb_99962,CC(C)(CO)C(C)(C)O,2.22049,1.18047,1.152,2.5705,84.39,-0.2607,0.0636,0.3243,1297.5653,0.224661,-426.626669,-426.614802,-426.613858,-426.662591,45.013,-2237.5333141511,-2252.304876011,-2266.531760059,-2070.450885284 +gdb_80489,CC1C2CC(C)C12C#C,2.0832,1.43612,1.21483,0.8594,90.99,-0.226,0.0398,0.2657,1193.9921,0.181038,-349.901529,-349.892084,-349.89114,-349.935081,36.583,-2056.538383245,-2069.2768159451,-2081.131715973,-1915.2227289361 +gdb_34937,N#CC1C2N1CC21CC1,4.71499,0.99385,0.91924,5.3477,79.07,-0.2546,0.0142,0.2688,1271.6296,0.136467,-380.815852,-380.808129,-380.807185,-380.848146,29.746,-1705.909571878,-1716.173109082,-1725.65602509,-1589.930220953 +gdb_49760,O=CC1C=CC2OCC12,2.89587,1.58227,1.16921,2.9986,72.49,-0.2459,-0.0324,0.2135,1035.6067,0.136525,-421.818488,-421.81101,-421.810066,-421.850781,28.235,-1731.7629426781,-1742.180219587,-1751.663135595,-1615.8871307381 +gdb_63002,CC1(C)C2NC2C2CN12,2.39521,1.78318,1.55639,2.1469,81.08,-0.2184,0.0734,0.2918,1002.554,0.183532,-383.22751,-383.219424,-383.21848,-383.259295,33.306,-1963.543431972,-1977.1333943851,-1988.988294413,-1820.502755422 +gdb_83058,CC1N2CC=CC12C#N,2.68656,1.5055,1.24706,5.1846,78.56,-0.2421,-0.0153,0.2269,1056.0476,0.136672,-380.86505,-380.857174,-380.85623,-380.897176,30.361,-1736.78175966,-1746.949287987,-1756.432203995,-1620.696987223 +gdb_77470,CC1C2(O)CC(C)C12C,1.8957,1.45344,1.34837,1.1415,86.24,-0.2344,0.0763,0.3107,1196.671,0.203626,-388.269689,-388.259388,-388.258444,-388.303881,39.179,-2150.5436240081,-2164.521386983,-2177.562279021,-1996.002590015 +gdb_17681,CC1OC1(C)C1CO1,3.34545,1.56747,1.37902,2.9467,67.73,-0.252,0.0806,0.3326,988.0932,0.151174,-384.903762,-384.895111,-384.894167,-384.9369,31.335,-1688.778576178,-1699.347710265,-1709.424249787,-1569.189165976 +gdb_115956,COC1COC2CCC12,3.01537,1.32445,1.06894,1.0547,77.75,-0.2407,0.074,0.3146,1197.7209,0.183688,-424.20687,-424.198382,-424.197437,-424.240416,32.12,-1974.790903288,-1988.128607083,-1999.982879602,-1832.959436581 +gdb_45127,O=C1NC2CC2OC1=O,2.8794,1.71148,1.15984,6.6114,63.24,-0.2608,-0.0534,0.2074,990.6669,0.101958,-473.856689,-473.849439,-473.848495,-473.889086,27.177,-1470.7970097941,-1478.6904455051,-1486.394373498,-1374.4787708571 +gdb_74496,CC1=CC2(CC2C1)C#C,3.39597,1.17576,0.99774,1.232,89.65,-0.2186,0.0178,0.2364,1249.4712,0.158419,-348.730407,-348.721848,-348.720904,-348.763128,33.728,-1949.5004080611,-1961.0177082471,-1971.686616265,-1821.0342555451 +gdb_63572,CC1(O)CC11NCC1=O,2.55172,1.4779,1.15403,3.3374,74.61,-0.2314,-0.0201,0.2113,1113.4179,0.145056,-439.058725,-439.049511,-439.048566,-439.092557,34.253,-1733.567031053,-1743.7828775731,-1753.858162077,-1611.663367659 +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_33194,CCCOc1ccco1,6.13826,0.74227,0.67047,1.1869,79.65,-0.1911,0.0386,0.2297,1688.2941,0.158727,-423.051025,-423.041883,-423.040939,-423.086834,32.682,-1877.3393830971,-1888.489590518,-1899.158498536,-1750.298931029 +gdb_72016,OC12CN3CC1C(=O)C23,2.5868,1.98976,1.48466,3.7415,68.0,-0.2408,-0.022,0.2188,898.7724,0.125343,-437.828883,-437.821939,-437.820995,-437.86001,27.895,-1589.6817273891,-1599.5449138511,-1608.434833854,-1479.451613922 +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_125182,Cc1c2c(no1)COC2,3.31314,1.49101,1.04943,2.8026,71.85,-0.2484,-0.0153,0.2331,1096.1335,0.12519,-437.876521,-437.868747,-437.867803,-437.909654,27.944,-1619.5750011311,-1628.917355123,-1637.807275126,-1510.603670718 +gdb_98796,CCC(=O)C1CCC1=O,2.88003,1.12924,0.89784,2.164,77.8,-0.2445,-0.0384,0.206,1342.5931,0.156603,-423.063559,-423.053967,-423.053023,-423.099315,33.984,-1885.2045809031,-1896.072409274,-1906.741317292,-1758.130870858 +gdb_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_90223,CC1CC23CCC12CO3,2.56238,1.65024,1.47827,1.8055,80.83,-0.2267,0.058,0.2848,1030.9342,0.182761,-387.018249,-387.010224,-387.00928,-387.050446,32.399,-1993.1053809621,-2006.7342489331,-2018.589148961,-1850.6834282861 +gdb_54529,NC(=O)C12CC1OCC2,3.22117,1.34336,1.09751,4.0209,71.86,-0.2377,0.0271,0.2648,1114.9632,0.149007,-439.110001,-439.101835,-439.100891,-439.142745,31.53,-1765.7431825371,-1776.616658489,-1786.692570502,-1643.156789351 +gdb_119096,COCC1(COC1)OC,2.16869,1.26314,0.94692,2.7511,75.5,-0.2461,0.0675,0.3136,1335.6752,0.17991,-461.309499,-461.299304,-461.29836,-461.345432,35.665,-1902.5156716861,-1914.7815901091,-1926.6364901371,-1761.92604529 +gdb_94961,OC1CCC2C1NC2=O,3.28799,1.2853,1.01591,3.6653,71.62,-0.2452,0.0328,0.2779,1153.8452,0.149268,-439.115215,-439.107185,-439.106241,-439.148101,30.791,-1769.0150144631,-1779.9738316391,-1790.049743652,-1646.5177275551 +gdb_15885,CCC1C(C)CC1=O,2.64904,1.75782,1.21687,2.7292,75.26,-0.235,-0.0157,0.2193,1069.1377,0.175478,-349.025071,-349.016124,-349.015179,-349.058762,32.836,-1901.2342983081,-1913.3954227281,-1924.657326751,-1768.8769624831 +gdb_132964,Cn1cc(ccc1=O)F,3.2077,1.3396,0.95053,2.5872,72.39,-0.2118,-0.0455,0.1663,1137.205,0.112902,-461.974365,-461.96663,-461.965686,-462.006915,28.827,-1584.413161825,-1592.8914359241,-1601.188359922,-1481.848698302 +gdb_70309,CC12CC1CC1OC1C2,2.91372,1.46903,1.20149,1.916,80.41,-0.2472,0.0802,0.3274,1109.9006,0.183964,-387.073044,-387.065115,-387.064171,-387.105154,32.283,-2027.489736617,-2041.1788454521,-2053.03374548,-1885.0131906581 +gdb_108140,COC12CC3CCC1C23,3.43332,1.32875,1.21794,0.9647,81.51,-0.2351,0.0918,0.327,1126.7203,0.1841,-387.063916,-387.055931,-387.054987,-387.09635,31.658,-2021.7618344651,-2035.4158027961,-2047.270702824,-1879.488601422 +gdb_19362,CCC12OC1C1CC21,4.07111,1.68682,1.48091,1.9156,70.58,-0.2258,0.0683,0.2941,924.5092,0.153006,-347.732178,-347.724775,-347.723831,-347.763797,28.94,-1717.783924685,-1729.1368175131,-1739.213357035,-1597.497351984 +gdb_117166,CCNC(=O)C(C)OC,2.54616,0.93981,0.73926,3.2416,81.24,-0.2371,0.0373,0.2744,1631.6348,0.191852,-441.518502,-441.507241,-441.506296,-441.556577,39.018,-2021.3959967181,-2033.881543291,-2046.328811815,-1875.412930467 +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_14793,CCCCOCCO,6.41955,0.62497,0.5919,2.3016,76.6,-0.2594,0.084,0.3434,1936.0346,0.198601,-387.335911,-387.325572,-387.324628,-387.372418,35.718,-1959.2707231911,-1972.3348330621,-1984.783356604,-1815.053467266 +gdb_18106,C1CC2C=CCC2O1,3.54009,2.25032,1.7202,1.3697,71.68,-0.2378,0.023,0.2608,809.8807,0.157044,-347.826035,-347.819559,-347.818614,-347.856831,25.676,-1776.680036898,-1788.6146305691,-1798.690542582,-1655.8770242901 +gdb_130227,NC1=NOC(=C1)C1CO1,5.98616,0.95324,0.86986,3.2406,70.33,-0.2333,-0.0137,0.2196,1287.3306,0.113317,-453.912377,-453.904622,-453.903677,-453.945223,28.76,-1493.470792491,-1501.935888901,-1510.23218539,-1390.696740962 +gdb_74766,CC1=CC2NC1C2C#N,4.03829,1.14196,1.061,5.6354,78.87,-0.2317,-0.0197,0.212,1165.7499,0.137561,-380.839627,-380.831922,-380.830978,-380.871791,29.637,-1720.828598353,-1731.1034307191,-1740.586346727,-1604.767671258 +gdb_30879,COc1c(nc(o1)N)N,2.47234,1.42941,0.9468,1.7485,69.9,-0.1722,0.043,0.2151,1211.3512,0.124711,-471.220473,-471.211404,-471.21046,-471.254285,32.896,-1537.8570140971,-1546.3854889161,-1555.2754089191,-1428.6955484571 +gdb_106510,OCC12CC(C1)OC=N2,3.33235,1.43965,1.24266,2.4249,71.14,-0.2506,0.0069,0.2576,1033.2645,0.149798,-439.07797,-439.07063,-439.069686,-439.109627,29.463,-1745.6434417581,-1757.0352401441,-1767.111152157,-1622.374946289 +gdb_106794,COC12CC1(O)CC=C2,2.58759,1.58436,1.19664,2.0254,76.58,-0.2306,0.0143,0.2449,1093.5583,0.157948,-423.003393,-422.994665,-422.993721,-423.036419,33.586,-1847.4498744091,-1858.859870556,-1869.528778574,-1718.6630647941 +gdb_107043,OCC12CC1C(O)C=C2,3.97907,1.08423,0.96913,2.1839,76.58,-0.2332,0.009,0.2422,1240.347,0.159231,-423.008604,-422.9999,-422.998956,-423.04184,33.368,-1850.7198238081,-1862.1448801711,-1872.813788189,-1722.0647910831 +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_35729,N#CC1OCC1N1CC1,2.38492,1.48375,1.01222,5.2379,73.19,-0.2567,0.0012,0.2579,1163.7794,0.135913,-417.954292,-417.945925,-417.944981,-417.988421,29.948,-1656.1060650751,-1665.964858974,-1675.447774982,-1541.022169493 +gdb_59809,CC(C)N=C1COCO1,3.903,0.85883,0.84196,1.2997,79.3,-0.2518,0.0232,0.275,1490.4584,0.170199,-440.300227,-440.290746,-440.289802,-440.335918,33.854,-1884.7690896571,-1896.5944967621,-1907.856400785,-1750.661003722 +gdb_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_1374,C#CC(=O)NC=N,8.17957,1.59325,1.33351,5.1914,58.24,-0.2549,-0.0509,0.204,827.4768,0.077374,-339.418028,-339.410839,-339.409895,-339.449597,24.471,-1127.976920423,-1133.242348442,-1139.168543438,-1056.282762155 +gdb_30045,CN1C=CN=C(O)C1=N,2.52333,1.84534,1.07293,2.0799,77.4,-0.1934,-0.0309,0.1625,1065.7241,0.126695,-434.111361,-434.103554,-434.10261,-434.143598,29.899,-1606.064104852,-1615.385123538,-1624.2750435411,-1496.170336209 +gdb_96071,CC12COCC(O)C1O2,2.62111,1.53998,1.11029,1.775,71.12,-0.249,0.0611,0.3102,1121.3389,0.158815,-460.145774,-460.137206,-460.136262,-460.178543,32.892,-1800.1193805751,-1811.6291506531,-1822.298058671,-1670.9152774751 +gdb_122709,CCCCN=COC=O,7.70708,0.47806,0.45649,4.4478,80.94,-0.2617,-0.0234,0.2384,2352.6117,0.168255,-440.311105,-440.300518,-440.299573,-440.348233,35.838,-1891.595132559,-1902.7265147101,-1913.9877912241,-1758.388777057 +gdb_70828,CC12OC3(C)C1CC23O,2.28056,1.71606,1.50959,2.4865,75.84,-0.2215,0.0685,0.29,1018.5105,0.156336,-422.952856,-422.943975,-422.94303,-422.985586,34.367,-1815.7374520761,-1827.0514393461,-1837.719719855,-1686.7648997971 +gdb_7258,CC(N)C(=O)NC=O,4.45554,1.18707,1.05373,5.2688,63.77,-0.2443,-0.0352,0.2091,1125.7145,0.129509,-417.100694,-417.091692,-417.090747,-417.134929,31.152,-1515.146835878,-1523.7173538,-1532.607273803,-1409.000550983 +gdb_4962,Cc1cccnc1N,3.26158,2.29419,1.35977,2.061,75.39,-0.2079,-0.0057,0.2022,884.4759,0.133242,-342.860405,-342.853315,-342.85237,-342.89126,27.728,-1637.7150313031,-1647.4866014511,-1656.376521454,-1529.9598133321 +gdb_95371,CC1COC2CCCC12,2.55358,1.55755,1.11788,1.5515,83.99,-0.2381,0.0749,0.313,1177.4218,0.209014,-388.320797,-388.312552,-388.311608,-388.353624,32.863,-2182.6143539801,-2197.882275459,-2210.923167497,-2027.216770202 +gdb_57124,NC(=O)C(O)C#CC#C,3.56383,0.78872,0.67638,4.001,80.34,-0.2498,-0.0323,0.2175,1568.651,0.098305,-436.657888,-436.648487,-436.647542,-436.692852,33.904,-1482.723445848,-1489.267737209,-1496.971037693,-1388.272046186 +gdb_96431,CC1OCCCC1C=O,2.06252,1.56279,1.06794,2.8299,78.83,-0.2383,-0.0226,0.2157,1201.2973,0.182761,-424.250503,-424.241552,-424.240608,-424.284416,33.764,-2002.1710034851,-2015.2181706131,-2027.073070641,-1860.5698325811 +gdb_118894,OCCC1(O)CC2NC12,3.11224,1.00455,0.90874,2.555,74.73,-0.2318,0.0682,0.3001,1347.1563,0.170103,-440.225811,-440.21663,-440.215686,-440.259812,34.998,-1838.0723799131,-1850.086039718,-1861.347943741,-1702.9038037681 +gdb_50667,O=CC1COCC11CO1,2.07814,1.7479,1.12532,1.5655,68.49,-0.2539,-0.0319,0.222,1083.7693,0.13494,-458.944781,-458.936537,-458.935593,-458.978719,29.814,-1674.3370840521,-1684.273061558,-1693.755977566,-1559.237500745 +gdb_70877,CC12CC3(C)CC1C23O,2.45624,1.55383,1.379,1.1414,83.09,-0.2269,0.0683,0.2952,1090.091,0.181318,-387.048492,-387.039512,-387.038567,-387.081265,35.363,-2012.0831356491,-2025.1127325251,-2036.967005044,-1870.022628157 +gdb_120261,CCCC1C2NC2C1O,3.18409,0.99752,0.8886,2.629,81.87,-0.2364,0.0732,0.3096,1421.9212,0.194513,-404.307429,-404.298148,-404.297204,-404.341819,35.304,-2025.6216423241,-2039.3502842261,-2051.798180259,-1877.5822290801 +gdb_13495,CN(C)C1CNC1=O,3.11973,1.69253,1.4256,2.8654,68.79,-0.204,0.0319,0.2358,956.6012,0.15364,-381.122159,-381.113555,-381.112611,-381.155354,30.932,-1664.949549412,-1675.5475489131,-1685.624088435,-1545.035717057 +gdb_106759,OCC12CC1(O)CC2=O,2.32231,1.51333,1.0896,3.8402,69.65,-0.2475,-0.0182,0.2292,1119.6483,0.134055,-458.941101,-458.932112,-458.931167,-458.975404,32.958,-1672.0278509321,-1681.4963342331,-1690.9786227321,-1557.1573084101 +gdb_103346,COC1(C)C2CC1C2O,2.88268,1.41298,1.13328,2.1205,79.26,-0.2455,0.0758,0.3213,1150.7127,0.180994,-424.156602,-424.14732,-424.146376,-424.190553,35.503,-1943.2472808761,-1956.086742525,-1967.941642553,-1801.6699553141 +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_131682,c1c(c(n[nH]1)C#N)CO,2.28183,1.49668,0.90895,5.4614,70.25,-0.26,-0.028,0.232,1180.0111,0.102658,-432.893315,-432.885149,-432.884204,-432.927187,28.755,-1469.580897352,-1476.8995348191,-1484.602835303,-1374.0840676961 +gdb_64797,CC1(CC(=O)C#N)CN1,2.56336,1.23818,0.97437,4.7584,73.93,-0.2607,-0.0854,0.1753,1227.4587,0.134463,-418.001392,-417.99209,-417.991146,-418.036789,32.987,-1685.6617389751,-1694.933811959,-1704.4167279671,-1571.373524805 +gdb_118323,CCCN(C=N)C(=O)N,2.37011,1.0849,0.79466,5.2175,79.45,-0.2358,0.0046,0.2404,1472.5621,0.170314,-436.500594,-436.490241,-436.489297,-436.536778,36.821,-1849.626075621,-1860.9036673691,-1872.165571392,-1715.467161457 +gdb_76867,CC1C(O)C2C=CCC12,2.34666,1.70969,1.36499,1.648,81.91,-0.2348,0.0133,0.2481,1051.7725,0.184231,-387.092219,-387.084027,-387.083083,-387.124766,32.848,-2039.5222216921,-2053.04629566,-2064.901195688,-1897.319897166 +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_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_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_1282,CCOCC(=O)C,7.6951,1.16141,1.0356,3.4626,62.56,-0.2438,-0.0092,0.2346,1145.1515,0.144657,-346.865957,-346.856961,-346.856017,-346.900596,29.766,-1568.903649381,-1578.36711261,-1587.851283636,-1459.383248593 +gdb_102218,CCC(CC#CC)C=O,3.11029,0.74786,0.64003,2.3681,88.45,-0.2433,-0.0192,0.2241,1819.9244,0.178433,-387.085416,-387.073896,-387.072952,-387.124997,38.603,-2035.2532779651,-2046.6890019811,-2058.543902009,-1897.4648517451 +gdb_65652,CC1(CC1)CC2CCC2,3.37055,0.88156,0.85107,0.1662,92.87,-0.2583,0.0828,0.3412,1543.507,0.229055,-352.339804,-352.330088,-352.329143,-352.374906,37.494,-2330.8746503921,-2346.9972391291,-2361.223495668,-2163.7897114891 +gdb_92627,CC1CC2OCOC2C1,3.36629,1.25075,1.07669,1.7167,76.91,-0.2492,0.0722,0.3214,1194.4657,0.184883,-424.248838,-424.240838,-424.239894,-424.281573,31.265,-2001.126201,-2014.770129187,-2026.625029215,-1858.785824494 +gdb_50037,O=CN1CC11CCC=C1,3.84056,1.098,0.9937,3.9125,81.02,-0.2419,-0.0005,0.2414,1225.6482,0.147987,-401.957554,-401.949369,-401.948425,-401.9911,30.371,-1806.757170777,-1817.619351567,-1827.69526358,-1684.930063481 +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_44790,O=C1OC2CC11COC21,2.52095,2.21599,1.62245,4.5967,64.92,-0.2729,-0.0037,0.2692,844.9957,0.113663,-457.676049,-457.669763,-457.668819,-457.706518,25.612,-1506.0479553781,-1515.435490018,-1523.732414016,-1402.1425051221 +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_13463,COCC1C(O)C1O,3.72997,1.15565,1.07071,2.3748,65.16,-0.2341,0.0505,0.2846,1174.8336,0.151811,-422.029071,-422.019987,-422.019042,-422.063317,32.318,-1630.7352486961,-1641.0320438771,-1651.10795589,-1511.5850947941 +gdb_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_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_81965,CC1C2CN2C(C)C1O,2.455,1.62619,1.24269,1.5755,80.99,-0.2186,0.0622,0.2808,1115.6711,0.194816,-404.33555,-404.326549,-404.325605,-404.368445,35.513,-2043.2678229131,-2057.1721673351,-2069.620063368,-1894.290283714 +gdb_82402,CC1C2CC2NCC1=O,2.29897,1.77835,1.14302,3.2192,78.52,-0.218,-0.0087,0.2092,1105.3977,0.172067,-403.15148,-403.143031,-403.142087,-403.1849,32.744,-1928.104861197,-1940.5784850991,-1951.840389122,-1792.8277259951 +gdb_117792,CNCC(N)(CO)C#N,2.52947,1.00877,0.86424,3.8138,76.23,-0.2405,0.0277,0.2683,1431.4376,0.169665,-436.450742,-436.439839,-436.438895,-436.486939,38.613,-1818.343496953,-1829.275958751,-1840.537862774,-1684.192740406 +gdb_5184,c1c(nc[nH]1)NC=N,5.86768,1.4763,1.17953,0.8967,67.07,-0.1912,0.0266,0.2178,951.3085,0.110724,-374.944808,-374.937976,-374.937032,-374.975964,25.593,-1393.470330742,-1401.625437706,-1409.329993208,-1298.658740914 +gdb_89672,CC1OC2(CC12O)C#C,2.88503,1.32307,1.09436,2.6425,77.71,-0.2211,0.0194,0.2405,1148.4858,0.132314,-421.747119,-421.738006,-421.737061,-421.780538,34.403,-1686.9782528571,-1696.3695525511,-1705.85184105,-1571.8090160511 +gdb_37179,C1CC23CC(C4OC24)C13,3.76613,1.62396,1.47451,1.9713,77.63,-0.2482,0.0698,0.318,941.2037,0.162031,-385.796841,-385.790609,-385.789665,-385.826931,27.639,-1854.512488204,-1867.4893743241,-1878.158282342,-1724.1393358371 +gdb_63484,CC1(O)CC1(C)CC#N,3.095,1.05934,0.92605,4.7372,79.9,-0.2673,0.0407,0.308,1321.8523,0.16815,-403.158481,-403.148319,-403.147375,-403.193264,37.697,-1932.4980517061,-1943.8967526911,-1955.158656714,-1798.076211271 +gdb_63786,CC1(C)OC2C1CC2=O,3.35785,1.25017,1.18584,3.7864,75.66,-0.2315,-0.0319,0.1996,1128.9508,0.157087,-423.01706,-423.008414,-423.00747,-423.050219,33.22,-1856.0260399121,-1867.4874917971,-1878.156399815,-1727.3226889941 +gdb_61170,CC(CC#N)C(C)(C)O,2.78614,0.95192,0.8685,4.1042,82.54,-0.2789,0.0389,0.3178,1442.6755,0.191179,-404.37823,-404.367336,-404.366392,-404.413813,40.425,-2070.049907033,-2082.7663769181,-2095.214272951,-1922.759112026 +gdb_1753,CC1(CC1)COC,5.05097,1.5881,1.42318,0.93,68.53,-0.2509,0.0847,0.3357,942.7317,0.170126,-310.899323,-310.890945,-310.890001,-310.931903,30.222,-1726.174347524,-1737.803344312,-1748.473507348,-1602.246967605 +gdb_64914,CC1(CC1(O)C=O)C#C,1.95491,1.80798,1.12322,2.5977,76.59,-0.2414,-0.0313,0.2101,1106.6003,0.131155,-421.785808,-421.776057,-421.775113,-421.819808,36.049,-1711.255948558,-1720.24689751,-1729.729813518,-1596.4512944811 +gdb_95309,CC1COC2COC1C2,2.61598,1.70325,1.47678,0.7758,76.52,-0.239,0.0807,0.3196,1008.0901,0.185712,-424.238173,-424.230605,-424.229661,-424.269798,30.895,-1994.4338175151,-2008.3488295901,-2020.2037296181,-1851.396906019 +gdb_52453,N=COCCOCC=O,2.64118,0.76819,0.61876,3.5174,71.88,-0.2622,-0.0357,0.2265,1731.2362,0.144027,-476.206237,-476.195934,-476.19499,-476.244181,33.865,-1689.456285898,-1698.988147608,-1709.064059621,-1569.87691584 +gdb_93390,OC1COC(=N)C2NC12,2.86039,1.60582,1.21809,2.7497,69.62,-0.256,0.0033,0.2593,1020.1346,0.138559,-455.126373,-455.118892,-455.117948,-455.158478,29.304,-1627.412588541,-1637.826727905,-1647.309643913,-1510.802591071 +gdb_90844,OC1CC2C3N4CC13C24,3.16744,1.84001,1.4313,2.8325,75.09,-0.221,0.0682,0.2892,927.197,0.149488,-401.830439,-401.823744,-401.8228,-401.861229,27.928,-1726.9913642421,-1738.7885334421,-1748.864445455,-1603.4348421421 +gdb_69352,NC1(CC2(O)CC12)C#N,2.84913,1.33043,1.10085,4.1537,73.1,-0.2673,0.0277,0.295,1119.8909,0.135652,-417.978013,-417.969402,-417.968458,-418.010849,33.111,-1670.991206064,-1680.696887767,-1690.179803775,-1555.095941345 +gdb_131538,OC1CN2N=NC=C2C1,3.88909,1.37846,1.1671,5.5958,70.16,-0.2459,0.0091,0.255,1034.7891,0.127497,-434.068169,-434.061122,-434.060177,-434.099925,26.994,-1578.960736124,-1588.75866165,-1597.647954144,-1468.765135652 +gdb_105874,CC1N2CC(O)C12CO,2.2825,1.40876,1.18883,1.3133,74.82,-0.2365,0.0573,0.2939,1155.7212,0.170172,-440.23137,-440.22196,-440.221016,-440.265331,35.326,-1841.5607024441,-1853.4306626881,-1864.692566711,-1706.367025939 +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_102524,COC(CO)C(O)C#N,2.38172,1.21172,0.96586,3.1146,68.78,-0.2719,0.0083,0.2802,1256.7339,0.145895,-476.208286,-476.198323,-476.197379,-476.243477,35.224,-1690.7420518391,-1700.487266609,-1710.563178622,-1569.435149504 +gdb_118048,CC(CCO)C(O)CO,3.46578,0.65434,0.62599,3.4948,78.34,-0.2543,0.0579,0.3122,1857.3939,0.203363,-462.549792,-462.538371,-462.537427,-462.587071,40.873,-2052.9590719091,-2066.232769786,-2079.273661824,-1899.843110855 +gdb_82907,OC1C2CC3OC2OC13,3.1678,1.89274,1.61354,1.9311,65.28,-0.2521,0.0625,0.3145,857.8265,0.139576,-458.94276,-458.936651,-458.935707,-458.972933,26.18,-1673.0688883631,-1684.344597584,-1693.827513592,-1555.6067336711 +gdb_45915,N=C1CNC(=O)C(=O)N1,2.9786,1.47445,1.00374,3.9065,66.87,-0.2617,-0.0614,0.2003,1089.1777,0.103295,-470.073964,-470.066312,-470.065368,-470.106761,28.071,-1446.26391793,-1453.904467514,-1461.608395507,-1349.836492427 +gdb_91283,OC1CC2CC(=O)CC12,2.77511,1.36904,1.15724,2.3534,73.85,-0.2414,-0.0199,0.2215,1112.5823,0.160006,-423.046743,-423.03874,-423.037796,-423.079781,31.294,-1874.6523895591,-1886.5173297311,-1897.186237749,-1745.8731100521 +gdb_124122,CC#CC1=C(N)ON=N1,2.4063,1.08517,0.75146,4.8763,82.53,-0.215,-0.0624,0.1526,1436.2343,0.097928,-432.856644,-432.846493,-432.845549,-432.893349,33.659,-1446.5695148131,-1452.6425469151,-1460.3464749081,-1352.8504181541 +gdb_108131,OCC12NC3CC1OC23,3.03528,1.53206,1.38423,2.1781,70.3,-0.2385,0.0588,0.2972,989.9843,0.149711,-439.015764,-439.008589,-439.007645,-439.047496,28.845,-1706.608616904,-1718.103954275,-1728.179866288,-1583.3871846101 +gdb_91403,CC1CC2OC(C1)C=C2,2.91916,1.52436,1.35591,1.5728,81.55,-0.2346,0.0128,0.2473,1059.2835,0.185457,-387.108833,-387.101379,-387.100435,-387.140215,31.12,-2049.9476562181,-2063.9348318281,-2075.789731856,-1907.0142837071 +gdb_27539,c1c(c[nH]c1N)C2CC2,4.93964,0.92749,0.82358,1.6197,83.64,-0.1804,0.0564,0.2368,1413.7292,0.161198,-382.088191,-382.079452,-382.078507,-382.122291,33.121,-1876.462125515,-1887.865219063,-1898.533499572,-1748.245094072 +gdb_29921,Cc1ccn(c1C#C)C,2.01518,1.89931,0.98993,1.6599,91.26,-0.194,0.0046,0.1986,1188.3017,0.146386,-364.829402,-364.819808,-364.818864,-364.864571,34.409,-1863.016490172,-1872.9951382901,-1883.071050303,-1742.463853655 +gdb_126341,CCc1conc1CO,1.96911,1.62392,0.98851,1.9692,73.83,-0.2554,-0.0119,0.2435,1208.6765,0.147752,-439.082282,-439.073383,-439.072439,-439.116398,32.293,-1748.3492605661,-1758.762772421,-1768.838684434,-1626.6238097281 +gdb_21527,C(c1c(nn[nH]1)N)O,3.52602,1.79777,1.21286,5.1609,60.51,-0.2077,0.0079,0.2156,929.8918,0.108809,-412.026623,-412.018893,-412.017949,-412.059228,27.377,-1308.134126814,-1315.725103187,-1323.429658689,-1213.975773855 +gdb_14972,CCC1CC=CCO1,4.18595,1.45809,1.14795,1.0297,76.67,-0.2419,0.0257,0.2675,1087.1671,0.177771,-349.019728,-349.011638,-349.010694,-349.052148,30.676,-1897.881517721,-1910.5804173541,-1921.842948886,-1764.726617957 +gdb_105322,COC1(CC2CC12)C#C,2.44643,1.53345,1.17852,0.9845,81.46,-0.2482,0.0376,0.2858,1122.2343,0.157307,-385.811555,-385.802671,-385.801726,-385.844763,34.105,-1863.74565563,-1875.058387882,-1885.726668391,-1735.329076325 +gdb_19012,CC1CC2C3CC2C13,4.39207,1.86093,1.65036,0.1669,78.38,-0.2853,0.0961,0.3814,875.2356,0.179935,-311.840885,-311.834316,-311.833372,-311.87124,27.29,-1922.331778397,-1935.9857467281,-1947.24827826,-1788.13709622 +gdb_19289,CCC1C2OC2C1C,3.19941,1.70713,1.34756,1.7157,74.04,-0.2475,0.0848,0.3322,1001.4985,0.176261,-348.97193,-348.963587,-348.962643,-349.004528,31.513,-1867.887842539,-1880.4279823951,-1891.690513927,-1734.844639377 +gdb_33854,C#CC12CC3OC3C1O2,4.42097,1.298,1.15807,3.1209,70.79,-0.2579,0.0153,0.2732,1034.9961,0.111573,-420.550685,-420.543513,-420.542568,-420.582114,28.394,-1564.0567698651,-1572.8889590401,-1581.1852555291,-1461.009751921 +gdb_62120,OC(CCC=O)C1CC1,4.8365,0.62514,0.59871,3.0173,80.78,-0.2481,-0.0187,0.2294,1867.451,0.180157,-424.220132,-424.20998,-424.209035,-424.256609,36.313,-1983.112927646,-1995.406456465,-2007.260728984,-1843.1206898181 +gdb_25243,N=C1NCC2=C1OC=C2,3.24025,1.70372,1.12592,4.0105,76.08,-0.2199,-0.0174,0.2025,1010.9766,0.116278,-416.839398,-416.832658,-416.831714,-416.870424,26.588,-1584.351665943,-1593.454311497,-1601.751235495,-1480.691571706 +gdb_68289,CC12CC(C1)C21COC1,2.71192,1.45268,1.33591,1.9542,82.35,-0.241,0.0762,0.3172,1087.0728,0.18271,-387.022663,-387.014432,-387.013488,-387.05537,32.244,-1995.8752056881,-2009.3748068051,-2021.229706833,-1853.7732826021 +gdb_101849,OCC(O)CCC1CC1,4.94702,0.57361,0.5377,2.4033,82.71,-0.2541,0.0623,0.3164,2075.5675,0.204682,-425.409494,-425.399084,-425.398139,-425.445885,38.29,-2101.5966669901,-2115.505403975,-2128.545668504,-1948.179501616 +gdb_109799,COC1C(O)C1C1CN1,3.00684,1.10057,1.03802,2.7665,75.52,-0.2309,0.0622,0.2931,1272.5845,0.170318,-440.212133,-440.20274,-440.201796,-440.246956,34.424,-1829.4893118111,-1841.369939708,-1852.631843731,-1694.836548064 +gdb_115967,OCC1OCC2COC12,3.03513,1.34814,1.09812,3.369,70.02,-0.2455,0.062,0.3075,1131.3906,0.16092,-460.135642,-460.127594,-460.126649,-460.168881,30.276,-1793.7614593871,-1805.597534145,-1816.265814654,-1664.852285517 +gdb_41041,C1CC23C4C5C(N24)C35O1,3.62088,1.94878,1.58478,1.275,70.94,-0.2081,0.0517,0.2598,847.0629,0.125567,-400.592566,-400.586409,-400.585465,-400.62286,25.619,-1578.066535799,-1588.4241993531,-1597.314119356,-1467.5697310071 +gdb_37175,C1C2N1C1CC22COC12,3.97368,1.63646,1.51678,2.0198,74.5,-0.2345,0.0564,0.2909,909.1139,0.150484,-401.822701,-401.816597,-401.815652,-401.852687,26.781,-1722.1356996,-1734.3037266191,-1744.379011123,-1598.074660264 +gdb_8720,C(#N)C(=O)C(=O)C#N,4.83908,1.43999,1.10975,0.0001,51.78,-0.33,-0.175,0.155,920.3354,0.034807,-412.267004,-412.259551,-412.258607,-412.299757,23.797,-993.369337324,-995.803444735,-999.950024207,-939.776931179 +gdb_112815,CCC1OC(C)C1CC,2.30214,1.09801,0.86558,1.6325,89.09,-0.2372,0.0781,0.3153,1508.3335,0.227393,-389.491761,-389.480907,-389.479963,-389.528526,39.611,-2289.553182742,-2304.961038728,-2319.187922776,-2123.255767634 +gdb_99991,CCC(C)(O)C(O)C#N,2.74565,1.10774,0.96921,3.84,75.3,-0.276,0.0124,0.2884,1301.8434,0.16736,-440.297407,-440.286584,-440.285639,-440.332811,39.395,-1882.9995142771,-1893.982804304,-1905.2440808181,-1748.711333259 +gdb_110247,CCC1C2N(C)C1C2=O,3.0644,1.15179,0.98437,2.1951,81.33,-0.2432,0.0043,0.2475,1291.2228,0.169538,-403.092704,-403.083647,-403.082703,-403.126534,33.921,-1891.2223922131,-1903.314490643,-1914.576394666,-1756.202535701 +gdb_99607,CNC(C#N)C1(C)CC1,2.16407,1.26528,1.02589,3.0747,83.16,-0.2463,0.0308,0.2771,1300.2432,0.181763,-383.263514,-383.253389,-383.252444,-383.298572,37.076,-1986.136266008,-1998.4467375701,-2010.301010089,-1845.149426415 +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_77043,CC1C(CC#C)OC1=N,3.20447,1.03148,0.84163,2.4063,79.56,-0.2601,0.0245,0.2846,1368.8799,0.145804,-401.919158,-401.90985,-401.908906,-401.953772,33.966,-1782.663335213,-1792.8208233961,-1802.896735409,-1661.5064075291 +gdb_94229,CC1(CC=O)CCC1O,3.02039,0.98576,0.90053,3.9224,79.12,-0.2435,-0.0188,0.2247,1370.7503,0.17964,-424.225224,-424.215138,-424.214194,-424.260639,36.807,-1986.3082034741,-1998.6431478871,-2010.4980479151,-1845.6495510881 +gdb_62664,CC1(C)C2C3CC3(C)N12,2.92031,1.45197,1.23877,1.4842,86.72,-0.2196,0.0863,0.3059,1138.0573,0.19309,-367.163206,-367.154215,-367.153271,-367.195887,35.92,-2071.7962645801,-2085.7075116011,-2098.155407634,-1922.9404621271 +gdb_33281,C#CC1(CN1)C#CC#N,3.38123,0.83811,0.7053,5.8999,85.66,-0.266,-0.0529,0.2131,1503.41,0.087893,-378.386071,-378.377511,-378.376567,-378.419869,30.707,-1436.903366177,-1443.0874673721,-1450.19839936,-1348.609712332 +gdb_96003,CC1COCC1C1CC1,2.38948,1.37571,1.00434,1.6115,84.75,-0.2369,0.081,0.3179,1275.8174,0.20676,-388.283527,-388.274315,-388.273371,-388.317883,34.788,-2159.22709355,-2173.888213826,-2186.929105864,-2004.788971033 +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_5871,CC(C)(CCC#N)O,4.24712,0.97398,0.95431,5.4386,72.36,-0.2806,0.0405,0.3211,1286.3167,0.162942,-365.09112,-365.081461,-365.080517,-365.125473,35.017,-1794.076468905,-1804.901626664,-1815.571162191,-1668.511918005 +gdb_30423,Cc1c([nH]c(=NC)o1)N,3.19778,1.17669,0.87274,4.1035,79.71,-0.1742,0.0503,0.2245,1328.9274,0.146944,-435.288518,-435.278736,-435.277792,-435.323565,34.906,-1716.889096851,-1726.74789075,-1736.823802763,-1595.387666726 +gdb_130772,C#Cc1cc(=O)onc1,3.78967,1.2121,0.91837,5.4693,74.45,-0.2721,-0.1049,0.1671,1149.0348,0.076469,-435.455978,-435.448649,-435.447705,-435.488043,27.144,-1356.365723572,-1362.433108093,-1368.951044076,-1273.466137091 +gdb_54238,NC(=O)C1(N)COC1=O,2.41355,1.51701,1.28299,1.7223,61.37,-0.2492,-0.0158,0.2333,1017.401,0.112806,-491.127401,-491.118619,-491.117675,-491.161475,31.497,-1491.724434944,-1499.544452102,-1507.8413761,-1389.464940795 +gdb_115212,CCC1COC(=N)CN1,4.07922,0.9649,0.81885,3.071,81.17,-0.2289,0.0209,0.2498,1436.1993,0.184259,-420.418296,-420.409174,-420.40823,-420.452502,34.071,-1946.5875112831,-1959.526746863,-1971.3816468911,-1804.81001035 +gdb_48153,C1CC(C1)NC(=N)C=O,5.11676,0.73131,0.69932,3.7378,81.05,-0.2323,-0.0678,0.1645,1630.8027,0.158997,-419.207948,-419.198662,-419.197718,-419.243795,33.311,-1814.934868065,-1825.994086681,-1836.662994699,-1687.558071173 +gdb_82213,CC1N2CC2C2CC12C,2.40163,1.77972,1.33853,1.391,84.37,-0.2163,0.0828,0.299,1070.5349,0.195242,-367.183613,-367.175253,-367.174309,-367.215777,34.031,-2084.601840743,-2098.9090459431,-2111.356941976,-1935.421616137 +gdb_53522,CC#CCC(C=O)C#C,3.11303,0.82275,0.67349,2.1664,84.92,-0.2477,-0.0318,0.216,1643.3037,0.131139,-384.639615,-384.628876,-384.627932,-384.677758,35.975,-1756.1943780841,-1764.5659756531,-1774.048891661,-1644.2455174661 +gdb_72708,CC12COC11CC2C=C1,2.64328,2.07409,1.61272,1.8482,79.61,-0.2261,0.0057,0.2318,910.15,0.159073,-385.752957,-385.745838,-385.744894,-385.783658,30.687,-1826.974883248,-1839.395168885,-1850.064076903,-1696.98513888 +gdb_7711,N=C1CCNC(=O)O1,3.48671,2.03645,1.34282,4.1353,60.17,-0.271,-0.0033,0.2677,861.909,0.109555,-415.92038,-415.913512,-415.912568,-415.951879,25.252,-1402.340797966,-1410.4733146061,-1418.177870108,-1307.848610219 +gdb_83376,CC1C2CCC11OCC21,2.59417,1.71919,1.51748,1.6481,81.29,-0.2349,0.0766,0.3116,1004.587,0.184995,-387.026507,-387.019181,-387.018237,-387.057662,30.929,-1998.287350284,-2012.3548470461,-2024.209747074,-1855.2115332301 +gdb_17211,C1NC11CC2OCC12,4.4384,1.77692,1.5552,1.8637,67.75,-0.244,0.0657,0.3097,851.5801,0.143464,-363.79257,-363.785893,-363.784949,-363.823491,26.132,-1607.076276869,-1617.995560978,-1627.479104495,-1492.729076853 +gdb_71930,CC12CC3OC(C=C1)C23,2.84071,1.93991,1.48288,1.8631,78.57,-0.2322,0.0024,0.2346,942.3593,0.160892,-385.868098,-385.86109,-385.860146,-385.898956,29.318,-1899.226897017,-1911.716836153,-1922.385744171,-1769.335671562 +gdb_28586,c1cc([nH]c1N)N2CC2,4.75218,1.01581,0.87929,0.7545,81.72,-0.1673,0.0578,0.2251,1320.4149,0.14946,-398.123912,-398.115413,-398.114469,-398.15737,32.144,-1750.27320316,-1760.937718615,-1771.013630628,-1628.030684906 +gdb_27258,c1c2c(c([nH]1)N)CCN2,3.15986,1.50798,1.04598,1.8606,80.09,-0.1619,0.0566,0.2185,1121.8864,0.15146,-398.150987,-398.14281,-398.141866,-398.183691,31.403,-1767.263009335,-1778.129582688,-1788.205494701,-1644.547349295 +gdb_69694,CC12OC1C1C(C=O)C21,2.90035,1.46574,1.29273,4.3902,72.69,-0.2294,-0.0011,0.2283,1038.0929,0.133591,-421.757433,-421.749443,-421.748498,-421.790018,30.607,-1693.4503806831,-1703.5463729841,-1713.028661483,-1577.757801371 +gdb_132205,NC1=[NH+]C(=N)C=C(F)[N-]1,2.01684,1.84605,0.96443,3.4181,70.43,-0.2059,-0.0162,0.1897,1110.7698,0.103137,-474.213705,-474.206268,-474.205324,-474.24553,28.917,-1425.121884702,-1432.8973487211,-1440.601276714,-1328.119660955 +gdb_81479,OC1C2OC1C1CC2O1,3.58629,1.60434,1.52958,1.6142,65.85,-0.2341,0.0451,0.2792,905.3188,0.138447,-458.887989,-458.881791,-458.880847,-458.918182,26.815,-1638.6995929241,-1649.919453844,-1659.402369852,-1521.249988412 +gdb_76487,CC1C(C)C11CC(O)C1,2.89823,1.00285,0.92828,1.5244,86.55,-0.2515,0.0772,0.3287,1411.9821,0.204132,-388.27058,-388.260524,-388.25958,-388.305315,38.077,-2151.1027345271,-2165.2342372071,-2178.275129245,-1996.9024379211 +gdb_60128,CC(O)CC1C(C)C1C,2.59546,0.95787,0.82345,1.3274,89.37,-0.25,0.0686,0.3186,1561.2065,0.226706,-389.485785,-389.474562,-389.473617,-389.522119,41.539,-2285.8031889581,-2300.979494123,-2315.205750662,-2119.235317471 +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_114157,OCC1CC2(CC12)C#C,4.6554,0.89709,0.82171,1.9036,84.25,-0.2296,0.0397,0.2694,1408.1827,0.157939,-385.822349,-385.813292,-385.812347,-385.856098,34.469,-1870.518987776,-1881.7231609711,-1892.39144148,-1742.44189084 +gdb_66270,CC1(OCOC1=N)C#N,2.14652,1.6609,1.45921,3.5703,66.33,-0.291,-0.015,0.2761,985.4689,0.112358,-453.966254,-453.957984,-453.95704,-453.999217,29.905,-1527.2790948841,-1535.421024159,-1543.717948157,-1424.578461908 +gdb_48593,O=CC12CC(O1)C1OC21,3.20904,1.58586,1.34774,3.1363,64.37,-0.2569,-0.0446,0.2123,942.1818,0.111705,-457.696833,-457.689869,-457.688925,-457.728846,26.696,-1519.0901024341,-1528.0521859721,-1536.34910997,-1416.153526074 +gdb_106253,CCC12OC(=O)C1C2O,2.52567,1.36602,1.10569,3.9992,69.15,-0.2654,-0.004,0.2614,1150.0767,0.134346,-458.962482,-458.953887,-458.952943,-458.995911,32.022,-1685.4446208611,-1695.1603427081,-1704.6432587161,-1570.0256354731 +gdb_108755,CC1OC(=N)C=C1CO,2.42787,1.30401,0.89285,5.1813,78.56,-0.2371,-0.021,0.2161,1288.3697,0.147101,-439.10985,-439.100821,-439.099877,-439.143862,32.976,-1765.648428678,-1775.980364363,-1786.056276376,-1643.8577169041 +gdb_74109,NC1=CC(=O)C2CC2C1,2.42541,1.63004,1.08268,5.5226,81.58,-0.2155,-0.0176,0.1979,1115.8854,0.149969,-401.985458,-401.977642,-401.976698,-402.017535,31.225,-1824.267181913,-1835.360913524,-1845.436825537,-1701.518263896 +gdb_58072,CC(N)C(N)(C#N)C#N,1.7765,1.71861,1.13145,5.6064,72.83,-0.2744,-0.0176,0.2567,1133.1125,0.135252,-414.190837,-414.180879,-414.179935,-414.225126,36.221,-1643.665071641,-1652.524871212,-1662.00778722,-1528.321387333 +gdb_42479,O=C([N-]CC1C[NH2+]1)C#N,3.22554,0.91729,0.77764,6.541,72.12,-0.2722,-0.0446,0.2276,1428.1541,0.124947,-434.071802,-434.062944,-434.062,-434.106855,30.996,-1581.240476321,-1589.901983048,-1598.791903051,-1473.1137730221 +gdb_109493,COC1C(=N)NCC1=O,2.1909,1.70025,0.99418,3.6528,71.62,-0.2374,-0.0377,0.1996,1159.8094,0.135236,-455.154141,-455.145188,-455.144244,-455.188579,32.003,-1644.837258453,-1654.327704569,-1663.810620577,-1529.6912394801 +gdb_18810,C1CC2OC3C1OC23,3.08815,3.0021,2.40072,0.1832,61.79,-0.24,0.0637,0.3037,669.0421,0.133652,-383.703923,-383.69852,-383.697575,-383.733087,22.869,-1563.720425041,-1574.550602872,-1583.440522875,-1455.008255845 +gdb_18131,C1OCC2COCC12,4.11794,1.86322,1.42691,0.1434,65.86,-0.2463,0.0674,0.3137,877.5497,0.15757,-384.944126,-384.93751,-384.936566,-384.975606,25.319,-1714.107349454,-1725.9534643561,-1736.030003878,-1593.47752933 +gdb_130432,[NH3+]CC1=N[N-]C(=N1)C#C,6.59004,0.88777,0.79543,4.1157,77.22,-0.2365,-0.0091,0.2274,1380.791,0.114495,-412.976362,-412.968123,-412.967178,-413.009446,30.204,-1509.42269878,-1517.584080834,-1525.880377323,-1406.6938278991 +gdb_101721,CCC(O)CC1CC1C,3.82795,0.70743,0.64572,1.3788,89.93,-0.2514,0.0706,0.322,1868.1448,0.226745,-389.486207,-389.474935,-389.47399,-389.523555,41.038,-2286.067997756,-2301.21355498,-2315.439811519,-2120.136420395 +gdb_52041,C(C=O)OC(C=O)C=O,3.19711,0.81172,0.67413,1.8236,64.38,-0.2637,-0.0648,0.1989,1554.5951,0.106429,-494.89721,-494.887315,-494.886371,-494.934084,32.057,-1508.1526205641,-1515.274847714,-1523.571771712,-1408.0103417811 +gdb_107731,COC12CC3(C)OC1C23,4.07899,1.19348,1.12661,0.8545,75.35,-0.2142,0.0823,0.2965,1162.566,0.15718,-422.950251,-422.941726,-422.940781,-422.983236,32.65,-1814.1027911311,-1825.6401716051,-1836.308452114,-1685.290253647 +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_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_35436,N#CC1OC2CC(C2)O1,3.41902,1.45568,1.41307,4.1624,67.71,-0.2772,0.0163,0.2935,959.1338,0.125891,-437.863642,-437.856654,-437.85571,-437.895014,27.496,-1611.4933127201,-1621.328888786,-1630.218808789,-1501.416938958 +gdb_27249,Cc1c2c(co1)COC2,3.25559,1.47548,1.0364,1.073,75.75,-0.2149,0.0132,0.2281,1120.95,0.137245,-421.851104,-421.843252,-421.842308,-421.883979,28.857,-1752.2297762221,-1762.412364765,-1771.895280773,-1636.71917452 +gdb_72574,OC12COC(C1)OC2=N,2.54524,1.98646,1.51402,1.4059,64.31,-0.2701,0.0148,0.285,894.2763,0.126464,-475.040797,-475.03393,-475.032986,-475.071736,27.964,-1585.9838168521,-1595.894693998,-1604.784614001,-1475.379708021 +gdb_130499,c1cc2c(cno2)nc1,4.05316,1.71533,1.20526,2.6347,72.45,-0.2655,-0.0638,0.2017,924.7409,0.093337,-415.648902,-415.643226,-415.642282,-415.678896,22.788,-1465.1563313931,-1473.149541035,-1480.260473023,-1374.2196096401 +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_80344,CN1C2CC(C#N)C12C,2.18349,1.48492,1.35712,3.6455,80.42,-0.247,0.0252,0.2723,1092.0988,0.158678,-382.044958,-382.036014,-382.03507,-382.078256,33.516,-1849.333028918,-1860.6074831211,-1871.276391139,-1720.6127352571 +gdb_107257,COC12CC1C1OC21C,2.81704,1.53146,1.15867,2.1644,75.13,-0.2104,0.0705,0.2809,1108.0129,0.156588,-422.936196,-422.927435,-422.926491,-422.969519,33.451,-1805.2831521361,-1816.672440486,-1827.341348504,-1676.6827126941 +gdb_6480,COC1(C)CC(O)C1,2.95953,1.7886,1.4062,2.5419,71.12,-0.2464,0.0751,0.3215,977.3314,0.175392,-386.120977,-386.112216,-386.111272,-386.153618,33.53,-1824.740323699,-1837.0175372841,-1848.280068816,-1691.468079752 +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_57011,OC(C#C)C1CC=CC1,2.95196,1.20579,0.93597,1.3968,81.88,-0.2374,0.0254,0.2629,1260.1307,0.158584,-385.861764,-385.852814,-385.85187,-385.895631,33.989,-1895.252255011,-1906.5235716691,-1917.192479687,-1767.2492041371 +gdb_68677,CC12CCCC(O1)C2=O,2.27905,1.77785,1.47647,2.1208,74.78,-0.2436,-0.0172,0.2264,1006.4799,0.159668,-423.044955,-423.036868,-423.035924,-423.077225,31.47,-1873.5304034671,-1885.3426328831,-1896.0115409011,-1744.2691970481 +gdb_127135,CN(C)C1=NOC(=N)O1,4.0151,1.16323,0.91639,4.0244,70.34,-0.2239,0.0276,0.2515,1237.4618,0.123626,-471.188004,-471.179237,-471.178293,-471.221844,30.948,-1517.482424376,-1526.200406913,-1535.090326916,-1408.338528988 +gdb_101407,CCC(O)C1CCC1=O,3.05204,1.03908,0.93495,2.276,79.21,-0.2447,-0.0244,0.2203,1370.5588,0.180802,-424.241479,-424.231686,-424.230742,-424.276545,36.088,-1996.5083622691,-2009.0271668191,-2020.882066847,-1855.630709242 +gdb_94106,CC1CCC(C1)NC=O,3.77611,0.818,0.75636,3.7995,84.42,-0.2465,0.0354,0.2818,1585.2022,0.195475,-404.399428,-404.389939,-404.388995,-404.435342,35.013,-2083.3518428151,-2096.9499628451,-2109.397858878,-1936.2687532871 +gdb_39868,C1CC11C2CC3CC1N23,3.29371,1.60176,1.45892,1.7105,81.77,-0.2173,0.0694,0.2867,989.5878,0.173491,-365.942239,-365.935291,-365.934346,-365.973276,29.081,-1933.480103291,-1946.8962457111,-1958.157522225,-1796.9636378141 +gdb_125381,Cc1c[nH]nc1CCO,2.95745,1.01527,0.80716,2.6063,77.96,-0.2311,0.0257,0.2568,1420.0979,0.160053,-419.231867,-419.222406,-419.221462,-419.267116,33.816,-1829.944255836,-1840.893660377,-1851.562568395,-1702.192208562 +gdb_19954,O=C1COC1C1CC1,3.90862,1.52252,1.16712,1.0919,66.15,-0.2519,-0.0314,0.2206,1010.6947,0.129519,-383.718136,-383.710606,-383.709662,-383.750737,27.317,-1572.6392104581,-1582.134676646,-1591.025224158,-1466.083789695 +gdb_23471,ON=C1COCC2CC12,2.96863,1.35737,1.01915,1.3752,75.92,-0.2351,0.0066,0.2418,1160.8542,0.148811,-439.029636,-439.021724,-439.02078,-439.062234,30.795,-1715.313421752,-1726.34628499,-1736.422197003,-1592.635412252 +gdb_24381,c1nc2c(o1)CC=CC2,3.56274,1.62532,1.13151,1.6961,74.81,-0.2263,0.0083,0.2346,1020.5534,0.127909,-400.802616,-400.796043,-400.795099,-400.833623,26.009,-1709.8748012491,-1719.9714210591,-1728.861341062,-1599.8254103741 +gdb_112526,COC1CC(C#C)C1O,2.11049,1.36319,1.23335,2.5227,77.51,-0.242,0.0469,0.2889,1165.5603,0.156795,-422.966018,-422.956386,-422.955442,-423.000545,35.484,-1823.9967255341,-1834.839453545,-1845.508361563,-1696.1518069281 +gdb_21334,c1c(nno1)CC#N,6.51217,1.32808,1.11064,0.8884,55.62,-0.2933,-0.0573,0.236,948.9942,0.072311,-393.568277,-393.561676,-393.560732,-393.600102,22.765,-1169.8072978721,-1175.441701183,-1181.36726867,-1095.52403747 +gdb_96239,CC1OCCC=CC1C,2.21299,1.55974,1.1057,0.8531,87.63,-0.2328,0.0222,0.255,1218.162,0.206573,-388.301489,-388.292225,-388.29128,-388.335137,35.97,-2170.4984102081,-2185.126900016,-2198.167164545,-2015.616011319 +gdb_56155,CC(=N)OCC1(C)CN1,3.45293,0.90414,0.76686,1.1105,80.63,-0.2465,0.0257,0.2721,1538.4095,0.181122,-420.394713,-420.384576,-420.383632,-420.430461,36.664,-1931.7889665361,-1944.091280481,-1955.946180509,-1790.979084481 +gdb_126149,CCC(C)C1=NNC=C1,3.66751,0.91276,0.8847,1.9362,84.8,-0.2388,0.0279,0.2667,1443.6289,0.183772,-383.304997,-383.29563,-383.294686,-383.339949,34.669,-2012.167221855,-2024.9533452391,-2036.808245267,-1871.1138663081 +gdb_675,C1C2COCC12,6.05816,4.41757,3.28824,1.5611,52.46,-0.2482,0.0925,0.3407,464.1143,0.122247,-270.422403,-270.417487,-270.416543,-270.450398,19.082,-1331.43604602,-1340.794087737,-1348.499898257,-1240.500579285 +gdb_126998,CCOc1cc(n[nH]1)C,5.05613,0.82743,0.72068,3.0785,79.77,-0.2096,0.0464,0.256,1594.7591,0.159213,-419.233989,-419.224515,-419.223571,-419.268927,33.861,-1831.2758299341,-1842.217076858,-1852.885984876,-1703.328627361 +gdb_28633,Cc1ccc(cc1)C#N,5.52571,0.98026,0.83689,5.1296,88.1,-0.2567,-0.0471,0.2095,1323.9224,0.126154,-363.708107,-363.700078,-363.699133,-363.742596,29.292,-1787.245405931,-1796.4290001461,-1805.31829264,-1679.6370250661 +gdb_32291,CCC1=NC=COC1=N,2.72372,1.49029,0.97463,1.9668,80.37,-0.2271,-0.059,0.1681,1185.3582,0.136498,-418.03853,-418.030316,-418.029372,-418.071798,30.572,-1708.966168217,-1718.9209709931,-1728.403887001,-1593.341987386 +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_39544,C1C=CC2C3C4C1C2N34,3.27002,2.01077,1.58443,1.863,77.81,-0.2381,0.0146,0.2528,874.0965,0.151986,-364.767786,-364.761797,-364.760853,-364.797794,25.836,-1824.3518956281,-1836.5927136911,-1846.668625704,-1700.5606851621 +gdb_12796,OC12CC1C=CCC2,3.48656,2.01536,1.5737,1.475,72.54,-0.2236,0.02,0.2436,860.1857,0.155316,-347.805344,-347.798256,-347.797312,-347.836031,28.827,-1763.696248179,-1775.246806342,-1785.323345864,-1642.82483709 +gdb_31666,Cc1cn(cc1OC)C,2.32706,1.37343,0.87824,2.3,85.01,-0.1842,0.052,0.2362,1353.0595,0.169976,-403.175398,-403.165408,-403.164463,-403.210625,35.495,-1943.113621459,-1954.620253992,-1965.881530506,-1808.97039502 +gdb_71615,CC12CC3C1OCC3C2,2.86087,1.71882,1.576,1.4241,80.82,-0.2303,0.0929,0.3232,976.5828,0.185832,-387.092751,-387.085677,-387.084733,-387.123683,30.013,-2039.8560564801,-2054.08168551,-2065.936585538,-1896.6403049191 +gdb_27937,C(=O)c1c(oc(n1)O)N,2.57872,1.41225,0.91325,4.877,65.99,-0.214,-0.0331,0.1809,1161.6741,0.089274,-489.92635,-489.918424,-489.91748,-489.958852,29.046,-1365.9057428991,-1372.485802273,-1379.596734261,-1276.030766374 +gdb_5539,CNc1c(nc[nH]1)O,3.3477,1.91704,1.30908,1.9312,63.59,-0.1939,0.035,0.229,914.1808,0.120732,-396.005218,-395.997497,-395.996552,-396.037757,28.094,-1443.306468013,-1451.79227222,-1460.089196218,-1342.729325493 +gdb_128793,COCc1c[nH]nc1O,3.41112,1.01181,0.78806,1.1249,71.41,-0.2153,0.0326,0.2479,1406.6394,0.136273,-455.151385,-455.142317,-455.141373,-455.187091,31.985,-1643.1078436491,-1652.52612623,-1662.009042238,-1528.7575060881 +gdb_93009,CC1CC2(CC2)N=CO1,3.09419,1.33458,1.04713,2.139,81.5,-0.2303,0.0276,0.2579,1196.3419,0.172031,-403.161928,-403.153716,-403.152772,-403.194517,32.324,-1934.6610752291,-1947.283418764,-1958.545322787,-1798.8624800481 +gdb_3944,c1(c(n[nH]n1)O)O,3.80283,3.70434,1.87647,1.4129,44.41,-0.2188,0.0032,0.2219,598.3531,0.068039,-392.627857,-392.621697,-392.620753,-392.657653,21.908,-974.366482277,-979.387809295,-984.721008286,-907.681100847 +gdb_8920,CCN(C)C(C)C#N,3.54245,1.30354,1.02473,4.1025,76.55,-0.2327,0.0329,0.2656,1186.2827,0.17561,-345.185468,-345.175778,-345.174834,-345.220009,34.642,-1841.009749542,-1852.704007266,-1863.966538798,-1708.825606201 +gdb_114632,COC1CC2CC12CO,2.13979,1.41575,1.00843,1.884,79.32,-0.2415,0.078,0.3195,1265.7477,0.18135,-424.181326,-424.171695,-424.170751,-424.21632,35.266,-1958.7618133921,-1971.3822744001,-1983.237174428,-1817.8389797171 +gdb_23893,CC#CCC(F)(F)F,4.81088,0.96924,0.95102,2.1741,55.07,-0.2606,0.0428,0.3034,1213.0478,0.090145,-492.955478,-492.946898,-492.945954,-492.991414,28.546,-1295.2181090671,-1301.3884050641,-1308.4999645611,-1210.8175210581 +gdb_56986,NC(C#N)C1CC2NC12,2.88674,1.24673,0.98541,5.2789,75.75,-0.2376,0.0287,0.2663,1205.4958,0.1491,-398.082981,-398.074475,-398.073531,-398.116434,31.95,-1724.588632281,-1735.248755173,-1745.324667186,-1602.342976482 +gdb_8219,CC(=O)CC1COC1,5.24399,1.10313,0.98564,3.4138,67.9,-0.2417,-0.0174,0.2243,1197.634,0.151845,-384.9396,-384.930761,-384.929816,-384.974755,30.187,-1711.26724372,-1721.718406115,-1731.794318128,-1592.943519171 +gdb_114214,OCC1CC2(CC2)C1O,2.72525,1.15486,0.98281,1.6203,78.8,-0.2447,0.0592,0.3038,1288.0855,0.181599,-424.189752,-424.180254,-424.17931,-424.224078,35.954,-1964.0492042261,-1976.753123931,-1988.608023959,-1822.707194539 +gdb_66389,C1COCCC1(C=O)O,3.33135,1.17817,1.08128,1.2419,71.92,-0.2506,-0.0411,0.2095,1164.1806,0.159449,-460.181489,-460.173097,-460.172153,-460.214357,32.365,-1822.5308645101,-1834.151076172,-1844.81998419,-1693.388884801 +gdb_63159,CC1(C)C2OCC=CC12,3.04313,1.34413,1.24389,1.1054,84.9,-0.2268,0.0138,0.2406,1137.114,0.182395,-387.084449,-387.075672,-387.074727,-387.117308,34.176,-2034.6464767621,-2047.8034579651,-2059.657730484,-1892.639935044 +gdb_132464,FC1=CC=C(F)C(=N)N1,3.17472,1.32888,0.93677,3.5108,67.25,-0.2024,-0.0304,0.1719,1099.1302,0.089178,-502.027137,-502.020018,-502.019074,-502.058792,27.502,-1372.364065527,-1379.4511521731,-1386.562084161,-1282.388060053 +gdb_1460,C(C(=O)NC=N)O,8.1931,1.44003,1.23426,6.3213,54.16,-0.2411,-0.0115,0.2296,904.6652,0.100495,-377.78067,-377.772672,-377.771728,-377.814079,26.269,-1218.519566524,-1225.053817741,-1232.166004747,-1134.353039372 +gdb_9147,CCC#CC(C)OC,4.56354,0.7882,0.71176,0.9817,82.04,-0.241,0.0477,0.2887,1672.1924,0.173831,-348.972471,-348.96196,-348.961015,-349.010481,35.609,-1868.227324908,-1879.407025252,-1890.668929275,-1738.5802004541 +gdb_44676,N=C1OC2C=CCCC12,3.28776,1.44885,1.11316,2.9755,78.24,-0.2573,-0.0012,0.2561,1092.1454,0.15048,-401.965415,-401.958092,-401.957148,-401.997398,28.814,-1811.690019026,-1823.093112574,-1833.169024587,-1688.882115163 +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_110564,CCN1C2C3CC2(C)C13,3.1025,1.29075,1.07905,1.1794,87.81,-0.2033,0.0904,0.2937,1233.9298,0.193234,-367.11996,-367.111124,-367.11018,-367.153459,34.359,-2044.659010366,-2058.6675212821,-2071.115417315,-1896.316510275 +gdb_129007,[N-]1[NH+]=CN=C2N=CN=C12,4.05394,1.85427,1.27231,5.0586,69.76,-0.2635,-0.0897,0.1738,870.1678,0.083174,-427.878668,-427.873174,-427.87223,-427.908515,21.628,-1299.857283104,-1307.074891622,-1313.592827605,-1214.845501329 +gdb_125458,Cc1c(=O)onc(n1)O,3.09313,1.49683,1.01494,2.2769,64.01,-0.2664,-0.0996,0.1668,1073.9102,0.088175,-489.892754,-489.885062,-489.884117,-489.925221,28.144,-1344.8239505351,-1351.550847015,-1358.661151494,-1254.927011195 +gdb_70725,CC12CC1OCOC=N2,2.77186,1.66296,1.22943,1.4292,73.41,-0.2298,0.0136,0.2434,1039.8396,0.14841,-439.066347,-439.05847,-439.057526,-439.098636,30.619,-1738.3499046511,-1749.404730704,-1759.4806427171,-1615.47799487 +gdb_17855,C1CC2C1C21COC1,4.86696,1.56368,1.47878,2.0734,71.25,-0.2401,0.0735,0.3137,911.508,0.155,-347.74465,-347.737703,-347.736759,-347.775893,26.74,-1725.610216933,-1737.2492538651,-1747.325793387,-1605.0877008481 +gdb_109207,OCC1=NCC(N1)C=O,3.25666,1.07573,0.93326,3.5392,70.16,-0.2422,-0.0433,0.1989,1263.7691,0.136088,-455.161878,-455.153195,-455.152251,-455.195969,31.047,-1649.692295586,-1659.352169132,-1668.83508514,-1534.32853099 +gdb_74540,CC1=CC23CC1C2CO3,3.31338,1.47741,1.34181,2.1541,81.33,-0.2193,0.0114,0.2307,1036.3974,0.159426,-385.764564,-385.757208,-385.756263,-385.795901,30.413,-1834.2583802111,-1846.5299462151,-1857.198226724,-1704.6677315671 +gdb_115763,OCC1OCC1CC#C,3.90455,0.84983,0.74488,2.0884,77.03,-0.2505,0.0416,0.2921,1503.4792,0.157729,-422.963756,-422.954189,-422.953244,-422.999218,34.446,-1822.577300176,-1833.460816272,-1844.129096781,-1695.319102485 +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_52462,C(CNC=O)COC=O,4.16859,0.53699,0.50284,4.6194,71.62,-0.2616,0.0053,0.2669,2084.4431,0.146043,-476.266777,-476.256576,-476.255632,-476.305928,33.576,-1727.445680758,-1737.041548386,-1747.117460399,-1608.623714063 +gdb_99583,CN(C=O)C(CN)C#N,1.91248,1.30005,0.93493,4.0056,74.25,-0.2608,0.0055,0.2663,1293.5697,0.146956,-435.288277,-435.278061,-435.277116,-435.324242,35.156,-1716.737867182,-1726.324322175,-1736.399606679,-1595.812490319 +gdb_13058,O=CNC1CNC1=O,4.61009,1.37441,1.11707,2.1621,59.73,-0.2622,0.0122,0.2744,997.1793,0.107739,-415.899046,-415.891299,-415.890355,-415.93238,26.693,-1388.95352096,-1396.534457189,-1404.239012691,-1295.612812228 +gdb_118663,C(CO)C(CCO)C#N,2.82231,0.71078,0.59035,2.5955,76.14,-0.2746,0.0295,0.3041,1844.2595,0.168965,-440.289214,-440.27822,-440.277276,-440.326426,37.527,-1877.8583330401,-1888.7343190281,-1899.996223051,-1744.7046882941 +gdb_80929,CC1C2OC1(C)C21CO1,2.84765,1.42783,1.25434,3.08,76.28,-0.2403,0.081,0.3213,1096.9019,0.156687,-422.936939,-422.928312,-422.927368,-422.969646,33.251,-1805.7493913231,-1817.222765879,-1827.891673897,-1676.762406337 +gdb_86815,CC1CN(C1)CC(=O)C,3.71502,0.82966,0.77652,3.0151,83.74,-0.2215,-0.0095,0.212,1567.5547,0.19193,-404.346324,-404.336133,-404.335188,-404.382615,36.506,-2050.028604879,-2063.1862135911,-2075.633482115,-1903.182086244 +gdb_38463,C1C2CC34CC(C3)C1C24,2.83552,2.14492,1.72758,0.2136,86.79,-0.2326,0.0794,0.312,892.3126,0.186453,-349.830759,-349.824681,-349.823737,-349.860547,28.201,-2012.129571315,-2026.9808268181,-2038.835726846,-1868.4519731301 +gdb_35029,N#CC1C2COC1C=C2,3.39603,1.4918,1.45191,4.4879,72.34,-0.2604,-0.02,0.2404,941.74,0.127016,-400.756045,-400.749311,-400.748367,-400.787069,26.928,-1680.65107961,-1690.646670471,-1699.536590474,-1570.612356388 +gdb_47267,C1C=CCOC(=O)C=C1,2.32322,1.87353,1.23341,2.5995,74.46,-0.253,-0.0306,0.2224,1020.4922,0.136425,-421.838096,-421.830198,-421.829253,-421.870717,29.948,-1744.0671391501,-1754.220862279,-1763.703150778,-1628.397150162 +gdb_57857,CC(O)C(=O)C(O)C#N,2.29161,1.2895,0.92504,2.2594,65.56,-0.2873,-0.0673,0.22,1238.0291,0.121025,-475.037986,-475.028155,-475.027211,-475.073377,34.515,-1584.2198890531,-1592.2708295231,-1601.1607495261,-1476.40945029 +gdb_17577,OC12CC(C1)N1CC21,3.48302,2.37131,1.93926,2.0144,66.87,-0.2284,0.0703,0.2987,751.2688,0.14431,-363.800219,-363.794076,-363.793132,-363.829906,26.237,-1611.8760932101,-1623.130467125,-1632.614010642,-1496.754547088 +gdb_38406,C1C2OC3(CC4NC34)C12,4.11848,1.32496,1.2974,2.9948,75.66,-0.2263,0.0736,0.2999,1034.7594,0.148325,-401.850984,-401.843931,-401.842987,-401.882336,28.821,-1739.883536647,-1751.456057625,-1761.531969638,-1616.679674605 +gdb_60031,CC(O)CC(C=O)C#N,1.99018,1.07558,0.82648,3.1717,73.47,-0.2789,-0.0487,0.2303,1435.9842,0.144466,-439.108602,-439.09841,-439.097466,-439.144766,35.514,-1764.8652974461,-1774.4674401641,-1784.543352177,-1644.4249850401 +gdb_103437,COC1(C)C2NC2C1C,2.12577,1.51192,1.4333,2.4045,82.02,-0.2265,0.0814,0.3078,1121.8444,0.192329,-404.296941,-404.287159,-404.286215,-404.331144,36.852,-2019.0403279321,-2032.4545878251,-2044.902483858,-1870.8835705051 +gdb_121772,CCCCC(C#N)C#N,2.78368,0.75478,0.61745,4.6168,81.08,-0.3333,-0.0085,0.3248,1790.4706,0.158068,-382.102764,-382.092493,-382.091549,-382.139202,35.423,-1885.606814172,-1896.0485639321,-1906.71747195,-1758.8568987711 +gdb_62636,CC1(O)C2C3CC1OC23,2.75322,1.866,1.6397,1.8461,72.22,-0.2344,0.0881,0.3225,915.1131,0.161103,-423.027285,-423.020138,-423.019194,-423.05824,30.227,-1862.4423194371,-1874.844407313,-1885.513315331,-1732.355938683 +gdb_92899,CN1CC=CN(C1=O)C,2.36421,1.79415,1.03995,2.8231,80.35,-0.2014,0.015,0.2164,1151.9949,0.160087,-419.258995,-419.249638,-419.248694,-419.294127,32.862,-1846.967319988,-1857.981985465,-1868.650893483,-1719.141854161 +gdb_23611,ON=C1COC1C1CO1,3.39653,1.11121,0.97579,1.2826,68.97,-0.2512,-0.0046,0.2465,1213.5773,0.122588,-474.921861,-474.913475,-474.912531,-474.955497,30.269,-1511.350406428,-1520.308097403,-1529.198017406,-1402.43868937 +gdb_29869,Cn1cc(c(=O)nc1)N,3.24643,1.4073,0.98867,7.0951,78.28,-0.1998,-0.014,0.1858,1147.7763,0.126427,-434.124986,-434.116875,-434.115931,-434.15761,30.561,-1614.613914977,-1623.744170927,-1632.63409093,-1504.962992317 +gdb_36922,C(C1CO1)C1COC=N1,5.19245,0.83281,0.78215,2.1041,72.78,-0.2504,0.0189,0.2693,1447.6599,0.148595,-439.072525,-439.064291,-439.063347,-439.106817,29.495,-1742.2266552531,-1753.0574605931,-1763.133372606,-1620.611645999 +gdb_55403,CC(=N)N1CCOC1=O,2.74614,1.53468,1.00855,4.0897,70.88,-0.2592,-0.0006,0.2586,1138.289,0.137383,-455.204263,-455.195876,-455.194932,-455.237874,30.249,-1676.289264551,-1686.134880761,-1695.617796769,-1560.624295635 +gdb_48766,O=CC12CC1NC(=O)O2,4.11716,1.2387,1.07933,3.0602,62.84,-0.2656,-0.0487,0.2169,1063.5672,0.100555,-473.861294,-473.853791,-473.852847,-473.893492,27.843,-1473.6866887391,-1481.421364673,-1489.125292666,-1377.243575511 +gdb_106538,CCC12NC(C1O)C2=O,2.13579,1.63331,1.13551,1.5325,72.66,-0.2414,-0.0095,0.232,1122.5786,0.147118,-439.034513,-439.02593,-439.024986,-439.067909,32.367,-1718.373783145,-1728.9855878441,-1739.061499857,-1596.196525827 +gdb_38925,C1C2CC3CCCC1C23,2.59016,1.84938,1.34015,0.1918,87.13,-0.2547,0.0744,0.3291,1050.2863,0.210359,-351.146283,-351.139044,-351.1381,-351.177715,30.808,-2209.781101117,-2225.6809241591,-2238.721816197,-2053.764165956 +gdb_34190,N#CC12CC3C=CC1C23,4.18952,1.37543,1.22824,4.3815,78.87,-0.2436,-0.0142,0.2294,1006.1312,0.126847,-363.601703,-363.595079,-363.594134,-363.632575,26.959,-1720.475938295,-1730.541182655,-1739.430475149,-1610.597857377 +gdb_124337,CC(=O)n1ncc(n1)N,4.24848,1.1536,0.91321,3.8397,73.1,-0.2332,-0.0474,0.1857,1217.5987,0.113264,-450.157307,-450.149017,-450.148073,-450.190523,30.048,-1486.291462022,-1494.4202136081,-1502.717137606,-1383.3893986571 +gdb_102933,CCC(COC=N)C#N,3.27982,0.86212,0.71972,4.476,78.47,-0.269,0.0142,0.2832,1581.5828,0.157843,-419.222002,-419.211754,-419.21081,-419.258497,35.208,-1823.753879551,-1834.209434509,-1844.878342527,-1696.783708491 +gdb_127922,CN=C1NN=C(C)C=C1,4.69342,1.04622,0.86475,1.9599,88.21,-0.2009,-0.047,0.1539,1345.9748,0.148464,-398.147749,-398.139123,-398.138179,-398.180884,32.232,-1765.231135193,-1775.815957005,-1785.891869018,-1642.785931532 +gdb_83195,OC1C2COC(=O)OC12,3.1743,1.46215,1.26668,4.322,60.62,-0.2763,0.0302,0.3065,988.2351,0.113376,-494.913273,-494.905884,-494.90494,-494.945445,27.851,-1518.2322976311,-1526.927062335,-1535.223986333,-1415.13947153 +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_127126,CN(C)c1nc([nH]n1)N,3.98461,1.11783,0.88775,2.6605,76.64,-0.1825,0.044,0.2266,1300.3168,0.149142,-431.470399,-431.460996,-431.460052,-431.504446,33.882,-1670.145951441,-1680.241943742,-1690.317855755,-1547.65682215 +gdb_47677,N=C1CCCNC(=O)N1,2.27291,1.66434,1.06819,2.7869,74.94,-0.248,0.0029,0.2509,1122.3413,0.151688,-435.327258,-435.319263,-435.318319,-435.359918,30.791,-1741.198795511,-1752.178947993,-1762.254860006,-1618.199501403 +gdb_111760,CCC1C2OCC12OC,3.08246,1.08019,0.93037,1.2494,79.33,-0.223,0.0696,0.2926,1367.8984,0.180652,-424.167686,-424.158061,-424.157117,-424.202591,35.112,-1950.2025906321,-1962.826816694,-1974.6817167221,-1809.223908656 +gdb_25786,c1c(c[nH]c1C(=O)N)N,4.289,1.02734,0.83845,4.0023,77.46,-0.1907,-0.0142,0.1764,1310.5399,0.126534,-434.132195,-434.123708,-434.122764,-434.165208,32.292,-1619.1376273581,-1628.031939924,-1636.921859927,-1509.730805699 +gdb_12733,CC1CC2CCC12O,2.68665,2.02955,1.68773,1.2479,74.09,-0.2416,0.0767,0.3183,908.1758,0.17665,-348.982856,-348.974657,-348.973713,-349.015131,31.725,-1874.7440058731,-1887.374507025,-1898.637038557,-1741.4981173041 +gdb_122414,CC1CC(CCCO)C1,5.07986,0.54206,0.52139,1.2408,90.54,-0.2611,0.0814,0.3425,2202.1562,0.228066,-389.485577,-389.474838,-389.473893,-389.522268,39.251,-2285.672667086,-2301.1526866071,-2315.378943146,-2119.3288163121 +gdb_65843,CC1(COC(=O)N1)C#C,2.66962,1.3297,1.19546,4.8055,70.56,-0.269,0.0191,0.2882,1097.5098,0.123747,-437.903046,-437.894603,-437.893659,-437.936071,31.722,-1636.2196773561,-1645.142227827,-1654.03214783,-1527.180575971 +gdb_103879,CCC1(C)CN1CC#C,2.33137,1.25375,1.00559,0.9263,88.16,-0.2246,0.0396,0.2642,1307.4958,0.191173,-367.150287,-367.139845,-367.138901,-367.185429,39.06,-2063.689475809,-2076.690207271,-2089.138103304,-1916.3779730051 +gdb_99087,CNC(=O)CC(C)C=O,3.38455,0.78703,0.70742,2.6635,77.72,-0.2498,-0.0194,0.2304,1645.8449,0.167913,-440.336283,-440.325369,-440.324425,-440.374113,37.08,-1907.394554161,-1918.320740869,-1929.582644892,-1774.628709977 +gdb_84613,OC1C=CC2NC12C#N,2.66571,1.57823,1.25241,4.0401,70.99,-0.2608,-0.0264,0.2344,1002.5009,0.114131,-416.793104,-416.785669,-416.784724,-416.824978,28.69,-1555.3017642971,-1563.968291096,-1572.264587585,-1452.1737976921 +gdb_55500,CC(=O)C(=O)NC(=N)C,3.44039,0.98446,0.77272,2.6643,72.93,-0.2501,-0.0833,0.1669,1444.7755,0.133738,-455.210207,-455.200266,-455.199322,-455.246073,34.249,-1680.019178047,-1688.889645271,-1698.372561279,-1565.769241926 +gdb_66090,OC1(CCC1C=O)C=O,2.44743,1.27352,1.05701,3.7391,70.46,-0.2525,-0.0546,0.1978,1172.7983,0.133279,-458.967428,-458.958506,-458.957561,-459.001666,32.302,-1688.5482803751,-1698.0588067791,-1707.5410952781,-1573.6369497681 +gdb_67331,CC12C3OC1C3C2C=O,3.31229,1.30286,1.09355,1.3316,73.42,-0.2471,-0.0301,0.2171,1107.4811,0.133994,-421.74167,-421.733828,-421.732884,-421.774213,29.799,-1683.5589563161,-1693.7478199491,-1703.230735957,-1567.840021626 +gdb_85366,CC1OC(=O)C=CC1O,2.53373,1.52674,1.10965,3.4288,71.11,-0.2694,-0.057,0.2124,1102.0128,0.135895,-459.007072,-458.998684,-458.99774,-459.040025,31.5,-1713.4252471711,-1723.270863381,-1732.753779389,-1597.7075674991 +gdb_105,C1C2CC1C2,7.20812,7.20681,6.22176,0.0002,49.82,-0.2974,0.1082,0.4056,328.2069,0.116844,-195.158734,-195.154774,-195.15383,-195.185188,15.584,-1206.50527921,-1215.574666787,-1222.688108811,-1123.985963183 +gdb_64930,CC1(CN1)C#CC1CC1,4.16603,0.70468,0.65824,1.3784,92.04,-0.2292,0.0441,0.2733,1783.5355,0.170218,-365.947211,-365.937661,-365.936717,-365.983607,35.024,-1936.600078039,-1948.383442041,-1959.645346064,-1803.446433293 +gdb_42295,O=C(C#C)C1COC1=O,2.77123,1.34823,0.99843,3.3326,65.92,-0.281,-0.0793,0.2016,1120.2798,0.087258,-456.557283,-456.549079,-456.548135,-456.591296,28.606,-1431.8638413981,-1438.270708288,-1445.381640276,-1343.55324481 +gdb_80804,CC1C2OC1(C#N)C2N,1.9482,1.7173,1.216,5.5862,74.28,-0.2544,-0.0037,0.2508,1092.0846,0.135231,-417.941787,-417.933155,-417.932211,-417.974837,32.503,-1648.25906503,-1657.951569044,-1667.434485052,-1532.498087237 +gdb_104066,OCC1(O)CC2OCC12,2.97313,1.26914,1.18227,2.2187,70.67,-0.2419,0.0565,0.2984,1120.2854,0.15856,-460.114383,-460.105804,-460.104859,-460.147664,32.908,-1780.4212455561,-1791.924113035,-1802.592393544,-1651.538427064 +gdb_74938,CC1=CC2CC3CC1C23,3.03216,1.65102,1.33005,0.2494,87.16,-0.2182,0.0281,0.2463,1046.721,0.185157,-349.948633,-349.941291,-349.940347,-349.980001,30.525,-2086.096567181,-2100.1546513081,-2112.009551336,-1943.4104332161 +gdb_67990,CC12CC(=O)C3CN1C23,2.9801,1.66865,1.27858,1.561,74.82,-0.2341,-0.0177,0.2164,1008.1927,0.148429,-401.934438,-401.927039,-401.926095,-401.966018,29.646,-1792.2516727331,-1803.607075597,-1813.68298761,-1669.190882743 +gdb_57985,CC(O)C(=N)OCC#N,3.67022,0.88973,0.78051,4.0284,70.57,-0.2664,-0.0132,0.2532,1442.2156,0.133809,-455.153024,-455.143243,-455.142299,-455.188712,34.357,-1644.1363309001,-1653.107199564,-1662.590115572,-1529.7746981771 +gdb_3555,CN1C2C3CC1C23,5.05814,2.9732,2.64265,0.7476,63.57,-0.2047,0.0933,0.2979,600.1997,0.138147,-288.563768,-288.558038,-288.557094,-288.592862,23.084,-1504.024866362,-1514.64984875,-1523.541023771,-1397.91434948 +gdb_55935,NC(=O)CN1CC2CC12,4.283,0.94488,0.87819,3.942,76.14,-0.223,0.0372,0.2603,1347.7632,0.159771,-419.190724,-419.18209,-419.181146,-419.224706,32.626,-1804.126653049,-1815.595007533,-1826.263915551,-1675.579551872 +gdb_17403,CC1NC11CC2NC12,4.31674,1.52905,1.49584,2.0075,72.48,-0.2273,0.0757,0.303,935.8921,0.154556,-343.909081,-343.90171,-343.900765,-343.940477,28.795,-1667.917039473,-1679.28938508,-1689.365297093,-1547.130342099 +gdb_77616,CC12NCC1(C#N)C2O,2.14901,1.6202,1.29025,3.905,74.96,-0.2434,0.0121,0.2555,1056.3234,0.135412,-417.977673,-417.968913,-417.967969,-418.010788,32.676,-1670.777853004,-1680.390035866,-1689.872951874,-1555.057663296 +gdb_108406,CCC12CCC1N2C=O,1.95515,1.60841,0.99932,3.9136,81.79,-0.2348,0.0065,0.2413,1240.4925,0.170052,-403.132331,-403.123258,-403.122313,-403.166343,33.548,-1916.0886913561,-1928.1707496421,-1939.432026156,-1781.1830414821 +gdb_105077,CCC1(CC1)C1CC1O,3.06839,1.09576,0.92211,1.5227,85.73,-0.2429,0.0732,0.3161,1372.0563,0.204758,-388.25675,-388.246856,-388.245912,-388.291731,37.881,-2142.4242850571,-2156.6574441951,-2169.698336233,-1988.3783556651 +gdb_70812,CC12OC3(C)C1C=CC23,2.4271,1.9904,1.41617,1.4897,79.68,-0.2221,-0.0008,0.2214,991.9679,0.157969,-385.836344,-385.828377,-385.827433,-385.868098,32.189,-1879.300976231,-1891.189134236,-1901.858042254,-1749.97199884 +gdb_47384,O=C1COCC(O1)C#N,2.65551,1.44623,1.16485,4.506,62.45,-0.2787,-0.0193,0.2594,1042.3291,0.101234,-473.850432,-473.842739,-473.841795,-473.883364,27.588,-1466.8706859811,-1474.486135205,-1482.190063198,-1370.888164359 +gdb_9362,COC(=O)CCCO,7.89773,0.73183,0.68105,2.8751,65.54,-0.2662,0.0179,0.2842,1612.8018,0.151366,-422.10673,-422.096838,-422.095894,-422.143015,32.81,-1679.4669701271,-1689.256738036,-1699.333277558,-1561.596307076 +gdb_48656,O=CC12CCC1(N2)C#C,2.43835,1.42099,1.11397,2.9282,79.12,-0.2476,-0.0403,0.2074,1118.9994,0.122627,-400.684877,-400.676543,-400.675599,-400.717897,31.291,-1635.992519098,-1644.9840955591,-1653.874015562,-1527.2063038401 +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_96000,CC1CCOC1C1CC1,2.49772,1.35089,0.97159,1.516,85.53,-0.2368,0.0826,0.3194,1298.6262,0.20659,-388.287994,-388.278795,-388.27785,-388.322485,34.941,-2162.0301762531,-2176.6994541461,-2189.739718675,-2007.676767451 +gdb_56723,OC(C#N)C1(CC1)C#N,2.0682,1.38723,1.25014,4.8462,69.85,-0.3122,-0.0094,0.3028,1096.17,0.111579,-416.809924,-416.801014,-416.800069,-416.843986,31.798,-1565.8564656771,-1573.597416701,-1581.89371319,-1464.101488764 +gdb_32722,COC=Nc1cocn1,6.93261,0.75716,0.6856,2.0733,76.27,-0.2169,-0.0113,0.2056,1562.7589,0.112745,-453.96783,-453.959494,-453.95855,-454.002289,28.566,-1528.268049068,-1536.368562749,-1544.665486747,-1426.5061695561 +gdb_76344,CC1C(C)N(C)C1C=O,2.23954,1.34342,0.9362,2.8857,83.75,-0.2242,-0.0269,0.1973,1322.1951,0.191284,-404.341756,-404.33135,-404.330406,-404.37747,37.472,-2047.162143767,-2060.184838044,-2072.632734077,-1899.9535524391 +gdb_6610,CC1(CC2(C1)CO2)C,4.18886,1.412,1.30587,1.8792,75.07,-0.2562,0.0781,0.3343,1034.5627,0.175351,-348.982853,-348.974511,-348.973567,-349.015216,32.396,-1874.742123346,-1887.2828907111,-1898.545422243,-1741.5514555691 +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_84223,CC1N=C2NC3(C)C1C23,3.08016,1.52329,1.31735,3.6587,82.21,-0.2194,-0.0474,0.172,1051.7728,0.158231,-381.942964,-381.934936,-381.933992,-381.974963,32.065,-1785.330875972,-1797.180128419,-1807.849036437,-1655.79544812 +gdb_69883,OC12CC1C1CC21C#C,2.7054,1.68388,1.20811,1.3319,79.97,-0.2017,0.0309,0.2326,1032.898,0.134028,-384.581481,-384.573389,-384.572445,-384.613555,32.655,-1719.714769878,-1729.74738377,-1739.230299778,-1603.9575571391 +gdb_120014,CCOC1C(C)NC1=O,2.32627,1.20768,0.87693,2.7965,77.23,-0.2293,0.0274,0.2566,1380.7805,0.169153,-440.304339,-440.294315,-440.293371,-440.340041,35.507,-1887.3494066651,-1898.834076383,-1910.095980406,-1753.248223329 +gdb_70710,NC12CC1OCOC2=O,2.33021,1.98251,1.30306,3.0115,64.5,-0.2393,-0.0065,0.2329,966.3393,0.125239,-475.025797,-475.018002,-475.017058,-475.058122,29.58,-1576.5711818521,-1585.899730646,-1594.789650649,-1466.836800495 +gdb_28924,c1cnc(c(c1O)O)N,2.40349,1.86008,1.05205,2.3223,71.85,-0.2143,0.0054,0.2197,1057.1956,0.114776,-454.013143,-454.005339,-454.004394,-454.045118,30.299,-1556.702364385,-1565.136712854,-1573.433009343,-1453.381752517 +gdb_71013,CC12CC3(CCC3O1)C2,3.66452,1.45733,1.31308,1.4056,83.04,-0.2345,0.0808,0.3153,1060.6696,0.183899,-387.039308,-387.031843,-387.030899,-387.070501,31.702,-2006.3200929931,-2020.3003660041,-2032.155266032,-1863.2681212811 +gdb_130071,c1c(nn(n1)CCO)N,4.65396,0.84162,0.75665,1.4536,72.5,-0.212,0.0073,0.2194,1478.3147,0.137505,-451.320265,-451.311254,-451.31031,-451.355143,31.92,-1588.20645373,-1597.659876815,-1607.142792823,-1472.976348551 +gdb_35368,N#CC1CC2C3CC1C23,3.68486,1.38766,1.23241,4.3461,78.2,-0.2707,0.0373,0.308,1034.9778,0.150999,-364.811742,-364.804818,-364.803874,-364.843087,28.008,-1851.934681232,-1863.5887783801,-1873.664690393,-1728.982450299 +gdb_42808,O=C1C2CC(C#N)C1O2,2.78545,1.5279,1.25016,4.0169,65.37,-0.2718,-0.038,0.2339,987.3468,0.101758,-436.680334,-436.67325,-436.672306,-436.712251,26.584,-1496.8085128621,-1504.8067425761,-1512.510670569,-1400.445093277 +gdb_30067,Cn1cccc1CC#N,3.0823,1.25879,1.00477,3.331,79.61,-0.2144,0.0202,0.2346,1181.5081,0.13715,-380.921942,-380.913337,-380.912393,-380.955979,31.004,-1772.482001688,-1782.1920759541,-1791.674991962,-1657.59639895 +gdb_24229,C1C2N1CC1=C2N=CN1,4.07295,1.58536,1.24625,3.7114,74.21,-0.2055,0.025,0.2305,967.0974,0.12887,-396.930396,-396.924062,-396.923118,-396.960939,25.795,-1629.18279143,-1639.428758382,-1648.318678385,-1518.482046213 +gdb_75377,CC1=NCC2OCC2O1,3.028,1.52497,1.2188,2.2214,72.67,-0.2403,0.0257,0.2661,1060.9804,0.148559,-439.084826,-439.076861,-439.075917,-439.117938,29.585,-1749.9456434621,-1760.945248723,-1771.021160736,-1627.590173588 +gdb_63272,CC1(C)CC(=O)C11CN1,2.10448,1.62057,1.25231,4.2307,79.98,-0.2325,-0.0262,0.2063,1116.9168,0.168969,-403.134904,-403.12568,-403.124735,-403.168733,35.173,-1917.7032720131,-1929.6905764401,-1940.951852954,-1782.682787992 +gdb_106323,CCC12OC(C)C1C2O,2.74466,1.24886,1.09741,1.7331,78.78,-0.2285,0.0699,0.2984,1240.0553,0.181081,-424.192029,-424.18263,-424.181685,-424.225931,35.815,-1965.4780422191,-1978.2440853151,-1990.098357834,-1823.869968716 +gdb_74956,NC1=NC2COC(C2)O1,3.18635,1.64443,1.44619,0.2967,68.25,-0.2252,0.0485,0.2736,942.7247,0.139969,-455.177786,-455.170934,-455.16999,-455.208782,28.021,-1659.674708758,-1670.483551283,-1679.966467291,-1542.368803807 +gdb_49679,O=CC1C2COC(=O)C12,2.68706,1.37188,1.20245,4.633,66.11,-0.2611,-0.0415,0.2195,1052.8696,0.113139,-457.798617,-457.791203,-457.790259,-457.830997,27.399,-1582.9604784901,-1591.640182978,-1599.937106976,-1480.2541979331 +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_58818,CC(C)C12CC1N1CC21,3.21404,1.25212,1.09055,1.6411,85.08,-0.2168,0.0699,0.2866,1221.6996,0.193582,-367.129884,-367.121047,-367.120103,-367.163172,34.989,-2050.8864096821,-2064.8942930891,-2077.342189122,-1902.4115051921 +gdb_43959,N=C1OC23CC12C=CC3,3.14046,1.68457,1.51794,2.9254,74.23,-0.2454,-0.0024,0.243,918.383,0.125969,-400.711221,-400.704541,-400.703597,-400.742045,27.291,-1652.523616194,-1662.553092541,-1671.443012544,-1542.359391172 +gdb_107499,OCC12NC1CC21CN1,2.04456,1.84868,1.24303,2.4337,75.94,-0.2323,0.0583,0.2906,1068.441,0.160196,-419.121846,-419.113587,-419.112642,-419.154453,32.292,-1760.905088147,-1772.6087585061,-1783.277039015,-1631.495162095 +gdb_13259,C1CC(C1)COC=O,5.6076,0.97476,0.88068,4.1459,69.6,-0.2758,0.0106,0.2863,1294.0729,0.153562,-384.951718,-384.943457,-384.942513,-384.985804,29.053,-1718.8713977821,-1729.685260379,-1739.761799901,-1599.876866112 +gdb_125284,CC1=CC2=C(ON=N2)O1,3.35511,1.27196,0.92761,4.405,76.74,-0.2135,-0.0771,0.1365,1167.1375,0.088318,-452.774127,-452.766293,-452.765349,-452.806728,28.177,-1407.0602931551,-1413.6987108661,-1420.8096428541,-1317.5034636931 +gdb_50065,O=CN1CC1C(=O)C#C,4.37929,0.99153,0.87701,5.4001,73.14,-0.2578,-0.0837,0.1742,1260.3277,0.098181,-436.647583,-436.63889,-436.637945,-436.681922,30.338,-1476.256965603,-1483.2455333361,-1490.94883382,-1381.413372816 +gdb_53228,CC#CC1CC(O)C1=O,3.81307,0.80747,0.73422,2.1996,79.4,-0.2372,-0.0303,0.2069,1569.7007,0.132882,-421.803361,-421.79336,-421.792416,-421.840293,34.147,-1722.2706140351,-1731.1046857371,-1740.587601745,-1609.305816346 +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_32973,CCNc1cccn1C,3.22535,1.06661,0.85147,1.5987,87.36,-0.1852,0.0513,0.2365,1418.1303,0.183468,-383.299583,-383.28996,-383.289015,-383.334781,35.183,-2008.769888129,-2021.3953692091,-2033.249641728,-1867.8708997961 +gdb_101273,CCC(C)C1OC1C#N,2.59665,0.96542,0.88173,3.6752,79.91,-0.2945,-0.0026,0.2919,1438.1214,0.168912,-403.147413,-403.13739,-403.136446,-403.183039,35.802,-1925.552782094,-1937.03870683,-1948.300610853,-1791.6599317461 +gdb_29385,c1c(coc1CC#N)N,4.77612,0.88033,0.83527,4.1355,73.28,-0.2067,0.0037,0.2104,1359.7689,0.11355,-416.842838,-416.834525,-416.833581,-416.876649,30.264,-1586.510296903,-1594.6258708,-1602.922794798,-1484.597815231 +gdb_72943,OC12CCC1C1COC21,2.65999,1.71898,1.47832,0.4362,73.57,-0.2317,0.0691,0.3008,972.3255,0.159733,-422.965173,-422.957518,-422.956574,-422.997433,30.521,-1823.4664804291,-1835.5497937331,-1846.218701751,-1694.1989989201 +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_107803,OCC12CC3C(C13)C2O,2.62096,1.61543,1.30578,2.5362,73.85,-0.2552,0.0626,0.3177,1028.7766,0.159922,-422.969383,-422.961385,-422.960441,-423.001646,31.896,-1826.1082933191,-1837.9763710361,-1848.645279054,-1696.842694337 +gdb_30344,CC1CCC2=CNC=C12,2.85248,1.55937,1.05771,1.5463,85.9,-0.1965,0.0454,0.2419,1155.0387,0.174328,-366.064646,-366.056785,-366.055841,-366.096706,31.518,-2010.291597454,-2023.1348241571,-2034.39672818,-1874.4170736841 +gdb_92761,NC(=O)C1=CCC(O)C1,3.39066,1.05403,0.88365,3.5026,75.76,-0.2408,-0.0225,0.2183,1311.8951,0.147851,-439.132428,-439.123472,-439.122528,-439.166508,33.412,-1779.81632688,-1790.1940707221,-1800.269982735,-1658.068285718 +gdb_25179,c1cc(c(=O)oc1)C#N,3.13558,1.52202,1.02465,6.909,72.47,-0.2613,-0.0984,0.1629,1044.0534,0.078862,-435.555494,-435.548522,-435.547578,-435.587255,25.621,-1418.8129092161,-1425.10431445,-1431.622250433,-1335.7225599991 +gdb_42688,O=C1C2C3CN2CC1O3,3.15268,1.77553,1.76357,2.1972,67.21,-0.2231,-0.0392,0.1839,846.1802,0.127232,-437.856953,-437.85088,-437.849935,-437.887227,25.233,-1607.295905019,-1617.7056518201,-1626.594944314,-1496.530526375 +gdb_49557,O=CC1C2CN1CCO2,3.56527,1.29173,1.16278,2.8747,71.63,-0.2259,-0.0326,0.1932,1087.4201,0.148415,-439.043323,-439.03559,-439.034645,-439.076901,29.097,-1723.902137435,-1735.0473247841,-1745.122609288,-1601.8390867551 +gdb_68029,CC12CC(O)(C1)C1OC21,2.62684,1.75882,1.33126,2.6854,73.85,-0.2528,0.0705,0.3233,1008.8177,0.15901,-422.982582,-422.974877,-422.973933,-423.014017,31.96,-1834.39078461,-1846.442722464,-1857.111630482,-1704.6056081761 +gdb_133303,NC1=C(F)C(=N)C=NO1,2.33301,1.90944,1.05093,2.6842,69.24,-0.2156,-0.0533,0.1624,1025.2067,0.088908,-493.995724,-493.988122,-493.987177,-494.027769,28.648,-1300.607783868,-1307.391156158,-1314.501460637,-1210.481176234 +gdb_48990,O=CC12CCC(OC1)O2,3.26342,1.4689,1.30672,2.4581,67.01,-0.2624,-0.0402,0.2222,997.2131,0.136982,-458.977017,-458.96963,-458.968686,-459.009257,28.139,-1694.5654641761,-1705.0392168951,-1714.522132903,-1578.400370587 +gdb_23631,FC1=CC(=N)NC=N1,4.08681,1.8661,1.28112,3.986,61.0,-0.2228,-0.044,0.1788,844.6179,0.086105,-418.849168,-418.843123,-418.842179,-418.87944,23.107,-1249.166478575,-1256.038329634,-1262.556893126,-1167.310439561 +gdb_130394,C(c1c(nno1)CO)N,1.88571,1.64702,0.96444,3.1515,67.49,-0.2565,-0.0397,0.2168,1196.7767,0.124239,-471.165967,-471.157034,-471.15609,-471.200794,31.334,-1503.6540085431,-1512.267824586,-1521.1577445891,-1395.129464538 +gdb_18736,CC1CC2CC(=O)C12,2.90794,2.20933,1.52321,2.811,71.37,-0.236,-0.0201,0.2159,880.4691,0.153581,-347.802054,-347.794551,-347.793607,-347.834051,28.69,-1761.631743569,-1772.9218854971,-1782.998425019,-1641.58236927 +gdb_107585,CCC12OC1CCC2=O,2.66535,1.53883,1.12274,2.6482,75.08,-0.2377,-0.0269,0.2109,1131.5151,0.158828,-423.050297,-423.041709,-423.040765,-423.083653,32.295,-1876.8825565451,-1888.3804039521,-1899.04931197,-1748.3028249001 +gdb_58819,CC(C)C12CN1C1CC21,2.9183,1.27622,1.23806,1.4617,84.86,-0.2159,0.0737,0.2896,1178.3606,0.193404,-367.132708,-367.123803,-367.122859,-367.166053,35.167,-2052.658495098,-2066.6237078931,-2079.071603926,-1904.219358621 +gdb_62934,CC1(O)C2COCC1N2,2.55984,1.66683,1.50559,2.1084,73.88,-0.227,0.067,0.294,990.2564,0.172251,-440.252963,-440.24483,-440.243885,-440.284877,32.716,-1855.1105042811,-1867.781793518,-1879.043070032,-1718.632316853 +gdb_41713,C1OCC23N=COC2C13,4.08231,1.5187,1.29084,1.215,67.61,-0.2434,0.0063,0.2497,955.8368,0.127151,-437.877796,-437.871375,-437.870431,-437.908462,25.67,-1620.375075106,-1630.566448775,-1639.456368778,-1509.85567999 +gdb_56443,NC(C#N)C(=O)N1CC1,2.41628,1.38068,1.01803,2.5125,70.86,-0.2663,-0.0254,0.2409,1172.8923,0.124206,-434.062116,-434.053034,-434.05209,-434.096573,31.947,-1575.162424147,-1583.683368858,-1592.573288861,-1466.661725484 +gdb_47997,O=CC#CC1NC1C#C,3.09459,0.81932,0.68077,3.9478,81.98,-0.2636,-0.0661,0.1975,1563.8219,0.098205,-399.453142,-399.444054,-399.44311,-399.488542,31.304,-1490.9193408971,-1497.6606700841,-1505.364598077,-1396.997558831 +gdb_68368,CC12CC(C1)OC(=N)C2,2.93802,1.52925,1.20892,3.3146,80.11,-0.2474,0.0281,0.2755,1086.2345,0.172363,-403.164464,-403.156599,-403.155655,-403.196635,31.792,-1936.2524380531,-1949.0925272111,-1960.354431234,-1800.1915441101 +gdb_121020,CCCC1CC=CC1O,3.09878,0.9237,0.76933,1.6122,86.95,-0.2495,0.0124,0.262,1566.4715,0.205882,-388.307467,-388.297677,-388.296733,-388.342572,36.696,-2174.24965901,-2188.5480790841,-2201.588971122,-2020.2815407341 +gdb_113076,CCC1CC(OC)C1O,3.74134,0.89537,0.80215,1.8192,82.76,-0.2478,0.0699,0.3177,1540.9412,0.204259,-425.40955,-425.399201,-425.398257,-425.445244,37.908,-2101.6318074941,-2115.5788225281,-2128.619714566,-1947.7772683471 +gdb_96181,CC1OCCC2CCC12,2.28253,1.7191,1.13547,1.1807,85.23,-0.2396,0.0806,0.3202,1164.6287,0.20824,-388.296052,-388.28777,-388.286826,-388.328508,33.403,-2167.086643775,-2182.3313474211,-2195.372239459,-2011.456254158 +gdb_73293,CC12COC3(C)C1NC23,2.88856,1.81862,1.30764,0.1903,78.74,-0.2338,0.0824,0.3162,1019.5866,0.1715,-403.095416,-403.087552,-403.086607,-403.127046,31.981,-1892.9241966211,-1905.7649132881,-1917.026189802,-1756.523820309 +gdb_107636,COC12CC1OCC2C,2.42627,1.54088,1.13793,2.1538,77.5,-0.2246,0.0766,0.3012,1155.5018,0.181695,-424.200884,-424.19174,-424.190796,-424.234601,34.535,-1971.034634414,-1983.9606923051,-1995.815592333,-1829.3104717461 +gdb_74746,CC1=CC2CC1C1CC21,3.23694,1.52978,1.39259,0.3775,86.15,-0.2197,0.0266,0.2463,1041.8518,0.185767,-349.949198,-349.942014,-349.94107,-349.980308,30.588,-2086.4511097661,-2100.608340315,-2112.463240343,-1943.603078479 +gdb_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_94521,OC1CCC1C(=O)C#C,3.06974,1.18309,0.99683,3.5014,76.35,-0.2554,-0.07,0.1854,1206.743,0.134489,-421.791622,-421.782869,-421.781925,-421.825668,32.525,-1714.9042858841,-1724.521488818,-1734.004404826,-1600.128497221 +gdb_133059,c1c(cnc(n1)CO)F,4.95485,1.00885,0.84255,2.6139,66.89,-0.2584,-0.0624,0.1959,1243.514,0.101268,-478.013354,-478.00582,-478.004876,-478.046134,27.476,-1460.274938882,-1467.9901620371,-1475.6940900301,-1364.232176396 +gdb_57349,CC(C)(C(C=O)C=O)O,1.94819,1.4664,1.03796,2.809,72.35,-0.2506,-0.0437,0.2069,1211.7597,0.153849,-460.181133,-460.170684,-460.169739,-460.216306,37.673,-1822.3074713061,-1832.636896955,-1843.305177464,-1694.611899842 +gdb_117935,CCCC(C)C(=O)CO,2.74076,0.74719,0.66505,3.1033,83.32,-0.2603,-0.0224,0.2379,1808.2389,0.202758,-425.454183,-425.442898,-425.441954,-425.49189,39.804,-2129.6394166911,-2142.9990833011,-2156.0399753391,-1977.0480531611 +gdb_108042,CCC12CC3CC(C1)C23,3.49146,1.29846,1.17473,0.1933,88.62,-0.2519,0.084,0.3358,1179.373,0.207376,-351.125604,-351.11748,-351.116536,-351.158004,33.124,-2196.8048425061,-2212.1493200831,-2225.190212121,-2041.3953360571 +gdb_109399,C1C=C(COCO1)CO,3.12099,1.11025,0.86013,0.7539,74.0,-0.2463,0.0071,0.2534,1327.1988,0.15993,-460.144139,-460.135464,-460.13452,-460.178211,32.135,-1799.0934033601,-1810.5360299751,-1821.2049379931,-1670.706944487 +gdb_97853,CCC#CC1OCC=C1,4.96603,0.67947,0.65112,1.5163,87.5,-0.2392,0.0131,0.2523,1800.2242,0.158347,-385.864185,-385.854734,-385.85379,-385.901343,33.19,-1896.7714543001,-1907.7283889491,-1918.397296967,-1770.8335355451 +gdb_133645,C(COC=O)C(F)(F)F,4.42732,0.6244,0.62044,1.9518,52.79,-0.2907,-0.0037,0.2869,1674.5356,0.095722,-605.354752,-605.345771,-605.344827,-605.390781,30.104,-1368.566381059,-1375.3729711821,-1383.076899175,-1274.584985638 +gdb_83431,OC1C2CCC12C1CC1,2.9987,1.21882,1.07909,1.3036,82.96,-0.2293,0.0767,0.306,1222.4715,0.182842,-387.041771,-387.033135,-387.032191,-387.075117,33.809,-2007.86564766,-2021.111107632,-2032.96600766,-1866.1647028251 +gdb_41434,C1OC23COC4C2C1C34,3.78979,1.90252,1.5236,1.8082,70.19,-0.2385,0.0935,0.332,861.9925,0.139092,-421.768525,-421.762723,-421.761779,-421.798357,25.064,-1700.4107105111,-1711.879692504,-1721.362608512,-1582.9905989221 +gdb_29867,CN1C=NC(=N)C(O)=C1,3.29176,1.41028,0.99349,5.1184,79.49,-0.1991,-0.0119,0.1873,1143.1041,0.126779,-434.110519,-434.102712,-434.101767,-434.142907,29.527,-1605.535742274,-1614.85676096,-1623.746053454,-1495.73672749 +gdb_119642,COCC12CC3C(C1)N23,4.42966,1.0287,0.97989,0.9918,79.06,-0.2419,0.0679,0.3098,1289.114,0.171247,-403.078063,-403.069694,-403.06875,-403.111737,31.372,-1882.0350329441,-1894.5588575661,-1905.820761589,-1746.917285028 +gdb_116576,CCN=C1CC2CC2O1,4.53756,0.91614,0.84875,2.5917,82.61,-0.2378,0.0268,0.2646,1447.1953,0.171209,-403.155095,-403.146443,-403.145499,-403.189418,32.467,-1930.3733062321,-1942.719545807,-1953.98144983,-1795.662811657 +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_89016,CC1CC1CNC(C)=O,4.15042,0.6889,0.63082,3.5467,85.33,-0.237,0.0398,0.2768,1843.1054,0.192763,-404.377489,-404.36672,-404.365776,-404.41577,37.807,-2069.5849228641,-2082.379831374,-2094.827727407,-1923.9871471391 +gdb_45222,O=C1NC2CC3OC1C23,3.22766,1.81095,1.44704,4.7415,67.46,-0.2367,0.0076,0.2443,896.9625,0.127332,-437.889071,-437.882693,-437.881749,-437.919776,25.967,-1627.450239081,-1637.668595637,-1646.55851564,-1516.955316816 +gdb_104096,OCC1(O)CC=CC1O,2.4557,1.41241,1.17153,2.235,72.01,-0.2473,0.0109,0.2582,1121.5093,0.158406,-460.160506,-460.15136,-460.150415,-460.194266,35.01,-1809.3638431631,-1820.5109130391,-1831.179193548,-1680.781601482 +gdb_83221,OC1C2OCC(C#C)C12,2.55066,1.62863,1.31248,2.0846,72.58,-0.2349,0.0446,0.2795,1010.674,0.135584,-421.761404,-421.753321,-421.752377,-421.794215,31.112,-1695.9422189221,-1705.979852886,-1715.462768894,-1580.391456644 +gdb_87070,OC1CC1(C#N)C1CO1,2.52746,1.34898,1.09545,4.0505,69.83,-0.2717,0.0239,0.2957,1132.4059,0.122806,-437.850343,-437.841647,-437.840703,-437.884108,31.573,-1603.1480705291,-1611.9118612231,-1620.801781226,-1494.573325804 +gdb_119124,C[NH2+]CC1(CO1)C([O-])=O,2.53174,1.25911,0.93262,5.8102,69.29,-0.253,0.0041,0.2572,1271.3103,0.147047,-476.22551,-476.216459,-476.215515,-476.259789,32.697,-1701.5502668551,-1711.867769833,-1721.9436818461,-1579.6710763121 +gdb_24359,c1c2c(co1)OCOC2,3.69995,1.56281,1.1327,1.5653,66.51,-0.2123,0.0134,0.2258,1000.8912,0.115634,-457.77696,-457.770454,-457.76951,-457.80792,25.636,-1569.3705160771,-1578.619998737,-1586.916922735,-1465.77317274 +gdb_86001,CC1CC(O)(C=O)C1C,1.92672,1.47074,1.36589,1.5168,78.36,-0.2462,-0.0342,0.2121,1142.0491,0.179637,-424.229999,-424.22001,-424.219066,-424.264424,37.364,-1989.3045589491,-2001.700371735,-2013.5552717631,-1848.024672653 +gdb_74179,CC1=CC(=O)CC2CN12,2.55632,1.60728,1.05372,3.803,81.56,-0.23,-0.0429,0.1871,1132.2715,0.148181,-401.964185,-401.956006,-401.955062,-401.997857,30.783,-1810.9181829561,-1821.7841288,-1831.860040813,-1689.170141794 +gdb_97124,CN=C1OCC1C1CO1,3.15483,1.05016,0.8274,0.3198,75.33,-0.2539,0.0227,0.2766,1382.928,0.146624,-439.050105,-439.041061,-439.040117,-439.085207,31.49,-1728.157903473,-1738.480426523,-1748.556338536,-1607.051176509 +gdb_120710,COCC1CC1C(C)=O,3.25558,0.83226,0.74888,2.1862,81.5,-0.2413,-0.0144,0.2269,1614.5792,0.179924,-424.225413,-424.215003,-424.214059,-424.261899,36.502,-1986.4268026751,-1998.5584341721,-2010.4133342,-1846.4402124281 +gdb_126584,CCCCc1cnoc1,5.31726,0.63924,0.61448,3.3964,81.27,-0.2527,-0.0077,0.2451,1854.6119,0.171115,-403.153513,-403.144337,-403.143392,-403.18904,32.795,-1929.380586994,-1941.3980118531,-1952.659288367,-1795.4256132551 +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_101211,CCC(C)C1CC(=O)O1,3.98724,0.84358,0.82638,4.1197,78.95,-0.2725,0.0128,0.2853,1498.7641,0.181273,-424.266944,-424.257221,-424.256276,-424.302221,35.446,-2012.4878789541,-2025.0506091341,-2036.9048816531,-1871.7426303261 +gdb_37483,C1COC2C3OC3C2C1,2.84105,1.72966,1.41441,1.6864,73.38,-0.2332,0.0833,0.3166,975.1331,0.161825,-422.988405,-422.981354,-422.98041,-423.019814,28.563,-1838.0447695171,-1850.507098257,-1861.176006275,-1708.2432778491 +gdb_32925,CCNc1ncc(o1)N,5.99225,0.80168,0.71848,2.8885,77.43,-0.1926,0.0347,0.2272,1578.8803,0.148482,-435.298199,-435.288974,-435.28803,-435.332858,33.306,-1722.96401148,-1733.172327892,-1743.248239905,-1601.219107863 +gdb_100045,CN1CC1C(C)(O)CO,3.03947,1.05017,0.98003,1.208,78.67,-0.2283,0.0535,0.2818,1325.086,0.191976,-441.439893,-441.429552,-441.428608,-441.47496,39.001,-1972.068141737,-1985.1309965901,-1997.578892623,-1824.197528414 +gdb_72186,CC12OC3CC4C1N4C23,3.1275,2.02688,1.61556,0.2124,73.17,-0.236,0.0627,0.2986,880.1464,0.149655,-401.900707,-401.894164,-401.89322,-401.931155,27.559,-1771.0851666541,-1782.977717222,-1793.053629235,-1647.314036476 +gdb_107965,CCC12CC3C1CC23C,2.57052,1.35197,1.30367,0.2908,90.34,-0.2681,0.0928,0.3609,1180.0421,0.20529,-351.098324,-351.08938,-351.088436,-351.13159,35.241,-2179.686396986,-2194.5163171831,-2207.557209221,-2024.8203133311 +gdb_10900,CC12CC1C(O)C2=O,3.18593,2.02687,1.43379,2.0698,65.56,-0.2284,-0.0147,0.2136,883.3348,0.1292,-383.730281,-383.722327,-383.721382,-383.762424,29.257,-1580.260307263,-1589.4897096351,-1598.379629638,-1473.4174873781 +gdb_21983,c1[nH]nc(n1)N(=O)=O,5.6456,1.76332,1.34365,6.6421,51.63,-0.2917,-0.086,0.2057,799.3183,0.062384,-446.705594,-446.699678,-446.698733,-446.73666,20.44,-970.694927118,-975.869366332,-981.201310305,-902.0567376799 +gdb_56467,CC(C#N)C(=O)NC=N,2.43956,1.13532,0.80663,2.4192,74.39,-0.2753,-0.0361,0.2392,1372.6304,0.123892,-434.12098,-434.111566,-434.110622,-434.156388,32.691,-1612.100113923,-1620.412725646,-1629.302645649,-1504.196176319 +gdb_131210,OC1=CC(=N)NN=C1O,3.21909,1.42163,0.98613,4.1928,70.43,-0.1998,-0.0412,0.1587,1101.5878,0.102482,-470.022291,-470.014658,-470.013714,-470.054195,29.724,-1413.838645373,-1421.491117628,-1429.1950456211,-1316.850854333 +gdb_103481,OCC1(O)C2NCC12O,2.47199,1.4879,1.12893,1.5315,67.57,-0.2041,0.0592,0.2634,1105.4076,0.146915,-476.150522,-476.141703,-476.140759,-476.183605,34.198,-1654.4946219631,-1664.957707029,-1675.033619042,-1531.864930656 +gdb_13408,CCOC1CCCC1,4.21227,1.14245,1.07149,0.8984,78.74,-0.2425,0.0841,0.3267,1241.0349,0.201055,-350.220958,-350.212099,-350.211155,-350.255589,32.383,-2023.812533877,-2037.805984577,-2050.254508119,-1878.67409474 +gdb_122083,CCCOC(CO)C#N,2.55406,0.8345,0.69555,4.3156,76.86,-0.2829,0.0155,0.2984,1685.559,0.168697,-440.287085,-440.276399,-440.275454,-440.324054,36.811,-1876.5223663791,-1887.5916251391,-1898.8529016531,-1743.216236946 +gdb_68000,CC12OC(=O)C3NC1C23,2.91782,1.84589,1.34942,5.2285,67.72,-0.2355,0.0026,0.2381,944.0507,0.125392,-437.868503,-437.86154,-437.860595,-437.899623,27.842,-1614.543633969,-1624.39489776,-1633.284190254,-1504.3091279391 +gdb_59409,CN(C)C1CC1(N)C#N,2.99821,1.03281,0.98696,5.1385,81.71,-0.2305,0.0312,0.2616,1318.0129,0.170112,-399.306175,-399.296299,-399.295355,-399.34054,36.726,-1864.302256113,-1875.879797163,-1887.141701186,-1729.25792675 +gdb_125215,CC1=CC(=N)C(O)=NN1,3.19982,1.37842,0.96923,4.8956,79.25,-0.1955,-0.0187,0.1768,1167.9472,0.12591,-434.091644,-434.0834,-434.082455,-434.124395,31.192,-1593.691509899,-1602.738307152,-1611.627599646,-1484.120280882 +gdb_98906,OCC(=O)C1COCO1,3.53312,1.02952,0.8854,2.0971,64.58,-0.2635,-0.036,0.2275,1289.9433,0.134901,-496.10209,-496.093281,-496.092337,-496.137389,30.807,-1636.3740445701,-1645.954851982,-1655.43776799,-1521.8724773401 +gdb_4093,C1CNC(=O)C1=NO,3.5636,1.90781,1.27398,3.723,63.21,-0.235,-0.0393,0.1957,897.6932,0.108397,-415.853652,-415.8464,-415.845456,-415.885393,26.545,-1360.468377414,-1368.359930598,-1376.0644861,-1266.1280468451 +gdb_70955,OC12CC3(C1)NC(=O)C23,3.40468,1.40978,1.20102,4.334,70.35,-0.2468,-0.0009,0.2459,1023.4732,0.124146,-437.782226,-437.77493,-437.773985,-437.813693,29.297,-1560.404039976,-1570.0463432701,-1578.935635764,-1450.387279569 +gdb_91323,CC1OC2CC(C)(C)C12,2.5271,1.4555,1.17344,1.6665,85.15,-0.2339,0.0735,0.3074,1186.229,0.20461,-388.265874,-388.256498,-388.255554,-388.299836,36.53,-2148.149677173,-2162.7078859731,-2175.748778011,-1993.46431611 +gdb_131101,OC(C#C)C1=NC=NO1,3.3566,1.1768,1.08551,1.3561,64.81,-0.2888,-0.0413,0.2475,1110.3672,0.088296,-452.693741,-452.685723,-452.684778,-452.72732,28.36,-1356.617354681,-1363.1403107361,-1370.250615215,-1267.674229021 +gdb_13884,CC(C)C1CCCO1,3.69832,1.37542,1.29609,1.4708,77.86,-0.2375,0.0811,0.3186,1095.0834,0.200641,-350.224024,-350.215052,-350.214107,-350.25822,33.081,-2025.736476471,-2039.6590186541,-2052.106914687,-1880.3250709191 +gdb_126982,CCOc1cn[nH]c1C,3.15504,1.06231,0.80678,1.683,79.8,-0.1999,0.0267,0.2266,1430.5916,0.159409,-419.226754,-419.21723,-419.216285,-419.262196,33.61,-1826.7358023191,-1837.645673793,-1848.313954302,-1699.1048642821 +gdb_127742,CN1N=NC(N)=CC1=O,3.36523,1.42811,1.00931,2.7148,74.12,-0.2342,-0.0583,0.1759,1112.145,0.113458,-450.144785,-450.13669,-450.135746,-450.177277,30.239,-1478.433794324,-1486.684910165,-1494.981834163,-1375.077414443 +gdb_5407,COc1ncncn1,5.60867,1.72136,1.32814,1.8691,61.3,-0.2707,-0.0478,0.2228,864.117,0.098223,-394.833638,-394.827108,-394.826164,-394.864566,23.094,-1335.981093707,-1343.437155645,-1350.548715142,-1247.76399596 +gdb_104194,CCC1(C)CCC1(C)O,2.27419,1.23542,1.19612,1.3105,88.3,-0.2483,0.0722,0.3205,1281.2619,0.226657,-389.493681,-389.483026,-389.482081,-389.528264,41.495,-2290.758000022,-2306.2907302991,-2320.516986838,-2123.0913602761 +gdb_122509,CCC1CC1CCCO,4.4069,0.53463,0.50828,1.3755,90.63,-0.2608,0.0808,0.3417,2258.3108,0.227463,-389.480244,-389.468992,-389.468048,-389.517973,40.226,-2282.3261615891,-2297.4842689931,-2311.711153041,-2116.6336651571 +gdb_109778,CC1C(CO)C1N1CC1,2.6342,1.07234,0.89722,2.3718,83.59,-0.2333,0.0712,0.3045,1395.926,0.193241,-404.293287,-404.28334,-404.282396,-404.328541,36.581,-2016.7474100461,-2030.058130954,-2042.506026987,-1869.250164578 +gdb_122932,CCCCCC(O)C=O,5.76515,0.48399,0.46518,2.2147,84.83,-0.2716,-0.0362,0.2354,2383.0635,0.202874,-425.447633,-425.436521,-425.435577,-425.485183,39.037,-2125.5292327411,-2138.9974584081,-2152.0383504461,-1972.8393502981 +gdb_44490,O=C1OC2C3CC2C1C3,3.78884,1.61412,1.49872,4.3789,70.32,-0.2624,0.014,0.2764,908.1124,0.140149,-421.861473,-421.855488,-421.854543,-421.89167,25.354,-1758.736417043,-1770.090564889,-1779.572853388,-1641.545346239 +gdb_108469,CC1OC2CNC12CO,2.08537,1.59636,1.29,3.6899,74.95,-0.2249,0.0607,0.2857,1108.7651,0.170135,-440.231917,-440.222786,-440.221842,-440.265741,34.141,-1841.9039498671,-1853.9489851221,-1865.210889145,-1706.624304629 +gdb_113523,OCC1CC11COC1=O,2.74153,1.19029,1.06899,5.6947,69.48,-0.2674,0.0112,0.2787,1182.4852,0.135556,-458.964961,-458.956418,-458.955474,-458.998581,31.085,-1687.0002156721,-1696.748567987,-1706.231483995,-1571.701084503 +gdb_111523,CCC1C2OC3(CC3)C12,3.43225,1.13096,1.03824,1.4646,83.2,-0.2237,0.0777,0.3015,1274.4506,0.181574,-387.032425,-387.023705,-387.022761,-387.065964,33.846,-2002.000948546,-2015.1936977621,-2027.04859779,-1860.4211129481 +gdb_33813,C#CC12CC1(OC2)C#C,2.33025,1.53715,1.13449,1.3254,81.76,-0.2292,-0.0055,0.2237,1092.0673,0.109657,-383.375952,-383.367644,-383.366699,-383.408686,31.893,-1591.086092531,-1599.2060589911,-1607.50235548,-1489.113997504 +gdb_10768,COC(C)(C)C1CN1,2.81817,1.62716,1.4842,2.6495,74.42,-0.2341,0.077,0.311,1011.6347,0.187005,-366.230217,-366.220706,-366.219762,-366.264174,35.04,-1881.018468364,-1893.713602943,-1905.56913048,-1741.834462128 +gdb_55173,CC(=O)C1OC2CNC12,2.89249,1.42165,1.2789,4.6979,71.39,-0.2284,-0.0059,0.2225,1064.3687,0.146693,-439.046016,-439.037542,-439.036598,-439.079891,31.087,-1725.5920191721,-1736.272222352,-1746.348134365,-1603.715338665 +gdb_6231,CC1C(C)(C)C1(C)O,2.05602,2.01681,1.5742,1.3824,78.82,-0.2372,0.0738,0.311,1016.287,0.196584,-350.20328,-350.19296,-350.192016,-350.23712,38.492,-2012.7194297751,-2025.7960898261,-2038.244613368,-1867.0846310191 +gdb_47591,O=C1CCNC2CNC12,2.38713,1.78197,1.1648,3.2876,75.64,-0.218,-0.0184,0.1996,1071.6646,0.162405,-419.195284,-419.187584,-419.186639,-419.227772,30.032,-1806.9880940891,-1819.042541979,-1829.710822488,-1677.503494466 +gdb_68490,OC12CC(C1)OCCC2,2.65978,1.6242,1.25165,1.9429,77.38,-0.2404,0.0757,0.3161,1064.4374,0.184492,-424.218531,-424.21072,-424.209776,-424.250074,32.653,-1982.108285737,-1995.8708131251,-2007.725713153,-1839.019918503 +gdb_98671,COC(=O)C1CC(C)O1,4.0015,0.95058,0.87749,2.2969,72.93,-0.2497,-0.0015,0.2482,1395.3601,0.157628,-460.179436,-460.169813,-460.168868,-460.215663,33.584,-1821.2425885331,-1832.090336616,-1842.758617125,-1694.208411555 +gdb_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_78555,CC1C2C3(CC3)CC12C,2.47839,1.44649,1.11527,0.3114,90.91,-0.2326,0.0949,0.3275,1224.2039,0.205078,-351.121183,-351.111988,-351.111044,-351.15439,36.413,-2194.030625217,-2208.7030406551,-2221.743932693,-2039.127518531 +gdb_127529,CN1N=C(OC1=N)C#N,4.01225,1.17847,0.91622,3.0975,73.05,-0.2387,-0.0703,0.1684,1178.2055,0.089401,-448.939296,-448.931132,-448.930188,-448.973646,28.095,-1349.830217337,-1356.260929569,-1363.371861557,-1261.01071095 +gdb_37128,C1C2C1C13CC21COC3,3.7062,1.55292,1.47534,1.6013,76.99,-0.2026,0.0675,0.2701,958.9865,0.161494,-385.810765,-385.803991,-385.803046,-385.841404,28.752,-1863.2499235201,-1875.8866997621,-1886.554980271,-1733.2212735941 +gdb_18787,O=C1C2NC3CN1C23,3.88236,2.50047,2.07184,4.6226,60.43,-0.234,-0.0167,0.2173,679.5496,0.109583,-378.657037,-378.651424,-378.65048,-378.686586,22.492,-1373.766548142,-1382.687216086,-1390.391771588,-1278.306741517 +gdb_127427,Cc1c(c(n(n1)C)C)O,2.35488,1.57992,0.96264,0.844,80.87,-0.1962,0.0336,0.2298,1235.9859,0.157683,-419.239508,-419.229139,-419.228195,-419.275189,35.81,-1834.739052105,-1845.118678474,-1855.787586492,-1707.258088719 +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_5174,c1c([nH]cn1)NC=O,5.94678,1.46031,1.17241,6.6073,63.22,-0.2079,-0.0026,0.2053,935.1082,0.097672,-394.833774,-394.826818,-394.825873,-394.865689,24.896,-1336.066434931,-1343.255178035,-1350.366110023,-1248.468688567 +gdb_57345,CC(C)(O)C(C=O)C#N,1.76092,1.64357,1.05033,2.9883,72.95,-0.2699,-0.0519,0.218,1188.7606,0.143474,-439.110675,-439.100374,-439.09943,-439.146134,36.789,-1766.1661236031,-1775.69986784,-1785.775779853,-1645.283417352 +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_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_27526,Cc1cc(c[nH]1)N2CC2,4.79254,0.9888,0.85736,2.2186,85.11,-0.1775,0.0497,0.2272,1375.2734,0.160096,-382.07701,-382.068267,-382.067323,-382.110935,32.674,-1869.445947386,-1880.846530898,-1891.515438916,-1741.1191018681 +gdb_15068,CCC(C=O)C1CC1,2.65507,1.47963,1.04292,2.7342,75.81,-0.2415,-0.0172,0.2243,1180.4325,0.175078,-349.006007,-348.996691,-348.995746,-349.040973,32.997,-1889.271466732,-1901.2010403311,-1912.462944354,-1757.7142048821 +gdb_31815,CCc1cnc(cn1)C,4.60687,0.9892,0.87157,0.0867,86.9,-0.2385,-0.0432,0.1953,1392.1403,0.160085,-382.138621,-382.12973,-382.128786,-382.173229,32.147,-1908.107404385,-1919.4151165651,-1930.084024583,-1780.209147514 +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_6077,C(C(=O)N)NC(=O)N,5.11121,1.04877,0.9006,2.2868,58.93,-0.2456,0.0201,0.2657,1216.0295,0.118951,-433.194491,-433.185566,-433.184622,-433.229089,31.296,-1425.4011262071,-1433.130782069,-1441.428333576,-1325.860001046 +gdb_16905,CC1CCC2CC2C1,3.55679,1.69356,1.32564,0.2033,80.98,-0.258,0.0809,0.3389,1020.0188,0.203015,-313.082677,-313.074982,-313.074038,-313.114231,31.089,-2073.715814611,-2088.440313296,-2100.888836838,-1926.9025539531 +gdb_56763,CC(C#N)C12CC1CO2,2.89618,1.32159,1.06492,2.6683,75.69,-0.2493,0.0283,0.2776,1158.8114,0.147052,-401.922421,-401.913806,-401.912862,-401.955978,31.975,-1784.71089708,-1795.3032490001,-1805.379161013,-1662.8906923831 +gdb_6843,COC1CCC1(C)O,3.05101,1.55549,1.35333,1.067,71.69,-0.2441,0.0794,0.3235,1033.4786,0.174726,-386.123944,-386.114712,-386.113768,-386.157453,34.069,-1826.6021429021,-1838.583799748,-1849.84633128,-1693.874576767 +gdb_58725,CC(C)C12C3C4C3N1C24,3.54789,1.4119,1.22533,1.7229,80.79,-0.2104,0.0686,0.279,1093.2137,0.169986,-365.896442,-365.888217,-365.887273,-365.929143,32.258,-1904.742073618,-1917.3568870451,-1928.618791068,-1769.2697831171 +gdb_97110,CN=C1OCC11CCN1,2.86063,1.29148,1.04291,0.9923,78.72,-0.2317,0.0196,0.2513,1217.512,0.159835,-419.176479,-419.167614,-419.16667,-419.210652,31.959,-1795.187787344,-1806.511187249,-1817.180095267,-1666.760540386 +gdb_127841,CN=C1C=CC=NN1C,2.64565,1.59251,1.00657,1.8528,87.29,-0.1977,-0.0515,0.1462,1170.3661,0.148662,-398.138213,-398.129686,-398.128742,-398.171332,31.514,-1759.247209369,-1769.894154572,-1779.970066585,-1636.791965564 +gdb_123645,C1C2NC2C2=CNN=C12,4.02493,1.56249,1.22322,2.5621,74.46,-0.2253,0.022,0.2473,978.8408,0.129227,-396.923908,-396.917591,-396.916647,-396.954411,25.99,-1625.111513038,-1635.3681476431,-1644.258067646,-1514.385667461 +gdb_13406,CCCC1COCO1,5.59744,1.0092,0.92002,1.2906,71.25,-0.2516,0.0881,0.3397,1309.0472,0.177385,-386.146406,-386.137751,-386.136807,-386.18068,30.657,-1840.6972500601,-1853.040979599,-1864.303511131,-1708.4497283101 +gdb_121118,CCOC1CCC(O)C1,3.6411,0.81543,0.76556,2.1484,82.87,-0.2425,0.073,0.3155,1618.8692,0.205461,-425.43518,-425.425276,-425.424331,-425.471076,36.68,-2117.7148631641,-2131.9411197031,-2144.981384232,-1963.987080835 +gdb_77612,CC12COC1(C#C)C2O,2.10196,1.64799,1.29347,0.9284,76.93,-0.224,0.0105,0.2345,1063.9968,0.132766,-421.743726,-421.734636,-421.733691,-421.777111,34.057,-1684.8491148201,-1694.2548472211,-1703.73713572,-1569.658542708 +gdb_103261,CCC1(O)C2CC(=O)C12,2.50582,1.349,1.10763,2.4746,76.45,-0.2377,-0.0111,0.2265,1170.8874,0.157289,-423.016182,-423.007231,-423.006286,-423.049812,34.214,-1855.4750870101,-1866.74514865,-1877.413429159,-1727.067292831 +gdb_37341,N1C2C1C1OC2C2OC12,3.38754,1.89101,1.81827,3.6095,64.85,-0.2364,0.0685,0.3049,808.8818,0.127391,-437.813864,-437.808172,-437.807228,-437.843598,24.74,-1580.2571697181,-1590.905997448,-1599.795917451,-1469.152936214 +gdb_36943,C1CCC(C1)OC2CC2,3.97322,0.89636,0.85641,0.954,86.17,-0.2395,0.0842,0.3237,1487.3497,0.206776,-388.284569,-388.275496,-388.274552,-388.320188,34.231,-2159.880957928,-2174.629301955,-2187.670193993,-2006.235379278 +gdb_128720,COc1nc(on1)CO,4.92972,0.95024,0.8064,1.5763,64.07,-0.2665,-0.0207,0.2458,1362.5135,0.112013,-491.071479,-491.062837,-491.061893,-491.105637,29.727,-1456.6328766461,-1464.540745064,-1472.837669062,-1354.426093253 +gdb_40471,C1CC1C12OC3C1CC23,3.77096,1.34276,1.23583,1.5907,79.62,-0.2288,0.0796,0.3084,1081.3126,0.159583,-385.784298,-385.776982,-385.776038,-385.816283,29.494,-1846.641642817,-1858.938309181,-1869.607217199,-1717.457620005 +gdb_33656,N#CC12C3CC1NC2C3,2.87055,1.50448,1.50088,4.8732,77.19,-0.2375,0.0158,0.2533,971.3092,0.139122,-380.836216,-380.829366,-380.828422,-380.867372,27.549,-1718.688165154,-1729.499517715,-1738.982433723,-1601.994708987 +gdb_133597,FC(F)(F)C1CCC1=O,2.63512,1.36802,1.09816,3.4428,54.91,-0.2615,-0.0394,0.2221,1064.969,0.096257,-568.20462,-568.19647,-568.195526,-568.238687,29.023,-1411.033052634,-1418.361730245,-1426.065658238,-1316.0765082271 +gdb_45129,N=C1OC2CC2CC=C1,2.79721,1.65393,1.12863,3.7172,80.35,-0.2503,-0.0374,0.2129,1075.5306,0.149798,-401.941533,-401.934088,-401.933144,-401.973517,29.595,-1796.703849088,-1808.030386538,-1818.106298551,-1673.896572734 +gdb_4852,Cc1ccc(o1)OC,4.32855,1.57217,1.17025,1.2523,69.17,-0.1846,0.0394,0.224,1013.8548,0.129653,-383.766607,-383.758446,-383.757502,-383.800986,28.692,-1603.0551991971,-1612.154707206,-1621.045254718,-1497.615489436 +gdb_40879,O1CC2(C1)C1C=CC2C1,3.46052,1.50168,1.33104,1.8627,78.49,-0.23,0.0046,0.2345,1008.1932,0.160872,-385.827998,-385.820864,-385.81992,-385.859703,28.793,-1874.063786117,-1886.4746591191,-1897.143567137,-1744.704060785 +gdb_115867,CC12CN1CCC2CO,2.46809,1.35453,1.04124,2.1165,81.46,-0.2252,0.0755,0.3007,1236.2416,0.194784,-404.333981,-404.324822,-404.323878,-404.367583,35.279,-2042.283261292,-2056.088459292,-2068.536355325,-1893.7493709561 +gdb_25299,c1coc(n1)C(=O)C=O,4.60902,1.10061,0.88845,5.3272,66.43,-0.2556,-0.1129,0.1426,1180.9254,0.077004,-472.657229,-472.64976,-472.648816,-472.690344,25.575,-1345.976684568,-1351.95559032,-1358.473526303,-1263.479958865 +gdb_116856,COCC#CC(=N)OC,5.10244,0.54178,0.49436,0.9183,83.77,-0.2524,-0.0169,0.2355,2214.9958,0.144646,-439.034304,-439.023762,-439.022817,-439.071796,35.267,-1718.2426337641,-1727.625148332,-1737.700432836,-1598.63565331 +gdb_39056,C1C=CC2NC2C2NC12,2.47255,1.97593,1.33565,2.1644,79.78,-0.2218,0.0113,0.2331,989.8202,0.163358,-382.018915,-382.011904,-382.010959,-382.049894,29.31,-1832.990812031,-1845.4782411311,-1856.14652164,-1702.815324999 +gdb_65890,C1CC(C1)(C#CC#N)O,3.55701,0.82092,0.74662,4.2838,84.06,-0.279,-0.0503,0.2287,1505.5403,0.123587,-400.722513,-400.713726,-400.712782,-400.756514,32.092,-1659.6094478221,-1668.3167627061,-1677.206682709,-1551.438818893 +gdb_105605,COC1(CNC1=O)C=O,2.23095,1.48672,1.2893,3.6571,67.13,-0.2387,-0.0405,0.1981,1059.7696,0.12202,-475.02837,-475.019208,-475.018263,-475.062584,31.955,-1578.185762509,-1586.6565065,-1595.545798994,-1469.6367456531 +gdb_130355,NC=[NH+]C1=C([O-])C=NN1,3.54422,1.07523,0.82677,8.1905,92.77,-0.1571,-0.0486,0.1085,1306.2667,0.113725,-450.095625,-450.08727,-450.086326,-450.128935,30.683,-1447.585451884,-1455.673415385,-1463.970339383,-1344.742374365 +gdb_103195,CCC1(C)C2C3CC1N23,2.8027,1.52663,1.25742,1.7487,83.95,-0.2376,0.0741,0.3116,1110.7652,0.194792,-367.160897,-367.152385,-367.151441,-367.193715,33.815,-2070.347346299,-2084.5591701311,-2097.007066164,-1921.5775125791 +gdb_117334,CCCC(=O)CC(C)C,4.16305,0.6137,0.58515,2.2648,90.34,-0.2401,-0.0066,0.2334,2081.0913,0.225469,-389.532753,-389.521011,-389.520067,-389.571111,41.65,-2315.2760316701,-2330.126659664,-2344.353543712,-2149.978238399 +gdb_2460,CC1=CC2NC2C1,6.06599,2.24272,1.87717,1.3652,66.24,-0.2221,0.0216,0.2438,718.2698,0.138302,-288.628801,-288.622544,-288.6216,-288.658547,24.451,-1544.833659159,-1555.1279443041,-1564.019119325,-1439.132278145 +gdb_73593,CC12CCCC1C2C#C,2.17998,1.59184,1.27145,0.9316,88.74,-0.2356,0.0498,0.2854,1128.858,0.182739,-349.934157,-349.925312,-349.924368,-349.967123,34.841,-2077.0127468971,-2090.1276849971,-2101.982585025,-1935.3293723141 +gdb_28637,Cc1cnc(cn1)C#N,5.85252,1.02954,0.88028,4.8761,80.14,-0.2723,-0.0823,0.1899,1242.3127,0.102293,-395.796663,-395.788954,-395.78801,-395.829674,27.456,-1545.6067502471,-1553.212786836,-1560.916714829,-1449.8256590141 +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_4421,c1c(oc(=O)cn1)O,3.79611,2.10239,1.35304,2.6672,58.59,-0.2374,-0.075,0.1625,805.6569,0.072551,-434.584985,-434.578796,-434.577852,-434.615363,23.168,-1204.4909753201,-1210.383912339,-1216.309479826,-1129.403875889 +gdb_75198,CC1=CCC2(C)CC12O,2.49376,1.60421,1.1864,1.2679,84.46,-0.2176,0.028,0.2455,1136.6247,0.181056,-387.099755,-387.090417,-387.089473,-387.13296,36.268,-2044.2511295161,-2057.0560781701,-2068.910978198,-1902.4617059121 +gdb_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_50062,O=CC1NC1C(=O)C#N,3.2496,0.96792,0.89452,4.1034,66.73,-0.2696,-0.1107,0.1589,1271.6104,0.087231,-452.731113,-452.722533,-452.721589,-452.766117,29.08,-1380.068621029,-1386.238917026,-1393.349849014,-1292.0196956941 +gdb_14302,NC1C2OC(N)=NC12,3.88863,1.90325,1.82602,2.5745,60.63,-0.2229,0.0464,0.2693,783.3351,0.121277,-395.971644,-395.964541,-395.963597,-396.002824,27.175,-1422.2384808471,-1431.112085616,-1439.409637123,-1320.808553596 +gdb_54197,CC1(CC2OC12)C(N)=O,2.93786,1.30479,1.25638,3.6713,70.88,-0.2485,0.0241,0.2725,1082.4278,0.146052,-439.079629,-439.070622,-439.069678,-439.113645,33.627,-1746.6844791891,-1757.0302200721,-1767.1061320851,-1624.8962774511 +gdb_80267,CC1C2OC(=O)C=CC12,2.77101,1.5245,1.36363,4.8301,74.62,-0.2573,-0.0472,0.2101,1010.7291,0.136942,-421.857561,-421.849862,-421.848917,-421.889807,29.52,-1756.281601835,-1766.560199255,-1776.042487754,-1640.376296972 +gdb_82654,OC1C2OC3C1(O)C23O,2.45381,1.77103,1.36951,1.8342,59.87,-0.223,0.0554,0.2784,945.6717,0.111165,-494.807761,-494.800029,-494.799085,-494.839506,30.412,-1452.0225680231,-1460.50209714,-1468.799021138,-1348.661795579 +gdb_18103,C1OC2C=CCC2=C1,4.40796,2.09685,1.52872,1.6985,71.4,-0.2312,0.0149,0.2461,818.9168,0.132706,-346.604908,-346.598709,-346.597765,-346.635129,24.534,-1638.2634741691,-1648.594782345,-1657.485329857,-1530.470605658 +gdb_100709,CC(C[NH3+])C(C)C([O-])=O,1.8647,1.42956,0.9034,6.4518,78.47,-0.2383,0.0387,0.277,1351.2924,0.194261,-441.526249,-441.516139,-441.515195,-441.56134,37.768,-2026.2573089411,-2039.4651183731,-2051.9130144061,-1878.4017558341 +gdb_34766,C#CC1C2CC(C#N)C12,2.14301,1.83837,1.2209,4.4004,77.84,-0.2556,0.025,0.2806,1031.2252,0.124269,-363.560508,-363.552537,-363.551593,-363.593058,30.363,-1694.6257050401,-1703.8456947771,-1712.73561478,-1585.8005842241 +gdb_71110,CC12CC3C(O1)C3C2=O,2.52054,2.08363,1.59464,2.8478,70.32,-0.224,-0.0168,0.2072,895.0048,0.136936,-421.843995,-421.836898,-421.835953,-421.875254,28.515,-1747.7688147411,-1758.4251725791,-1767.9074610781,-1631.244158495 +gdb_80957,OC1C2CC1(O)C2C#N,2.54068,1.36191,1.25783,4.1019,69.96,-0.2743,0.0232,0.2975,1060.9839,0.12392,-437.844743,-437.836585,-437.83564,-437.877189,31.234,-1599.6340201291,-1608.735410665,-1617.624703159,-1490.231591033 +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_89260,CC1OC2(C)C3CN3C12,2.41955,1.86733,1.33934,0.7457,78.09,-0.2258,0.0627,0.2885,1036.5251,0.170387,-403.076632,-403.068387,-403.067443,-403.108826,32.727,-1881.1370675651,-1893.738703303,-1905.000607326,-1745.0906063291 +gdb_12670,CC1CNC(=O)C1O,2.7253,2.24962,1.4935,3.6959,63.85,-0.2518,0.0247,0.2765,873.2346,0.143466,-401.048339,-401.040572,-401.039628,-401.080195,29.329,-1630.897773527,-1641.132445317,-1650.615988834,-1516.881270754 +gdb_125807,Cc1noc2n1nnn2,3.53813,1.79392,1.19927,4.8633,60.98,-0.2944,-0.0636,0.2308,925.7898,0.078592,-464.924785,-464.918261,-464.917317,-464.955889,23.886,-1192.120262894,-1198.690909633,-1205.208845616,-1107.6412362601 +gdb_10009,CN=C(C#N)NC=N,3.52113,1.29345,0.95152,2.4437,72.85,-0.2525,-0.0639,0.1887,1155.9154,0.106864,-374.91697,-374.908363,-374.907419,-374.950549,29.153,-1376.0017352,-1383.043013689,-1390.747569191,-1282.710599679 +gdb_76957,CC(=O)C1C(O)C1C=O,2.60165,1.36139,1.18562,4.3924,70.89,-0.2479,-0.0402,0.2076,1112.2922,0.132604,-458.972996,-458.963631,-458.962687,-459.007915,33.2,-1692.0422504871,-1701.2747904041,-1710.7577064121,-1577.5582535091 +gdb_17790,OCCC1C2CC1C2,5.72527,1.02541,1.00828,1.3187,75.79,-0.2625,0.0809,0.3433,1228.9303,0.17823,-348.944228,-348.936369,-348.935425,-348.976989,29.853,-1850.504588221,-1863.348442433,-1874.610973965,-1717.5636690261 +gdb_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_12213,CC1CN(C=O)C1=O,4.09558,1.50964,1.18712,5.7018,64.73,-0.2551,-0.0374,0.2176,993.299,0.118111,-399.844672,-399.836729,-399.835785,-399.877417,27.556,-1503.437517938,-1511.784642656,-1520.082194163,-1403.349832438 +gdb_91892,CN1CC2OC2C(=O)C1,2.41673,1.66214,1.10173,3.1614,72.82,-0.2243,-0.0302,0.1941,1105.8315,0.147982,-439.073081,-439.065057,-439.064113,-439.105718,30.419,-1742.575550257,-1753.538132487,-1763.6140445,-1619.922013608 +gdb_58247,CC(C)C(O)C1NC1C,2.62312,1.05333,0.84211,2.3486,85.94,-0.2422,0.0689,0.3111,1489.2799,0.215157,-405.529626,-405.51848,-405.517536,-405.565924,40.872,-2164.7096396831,-2179.045082788,-2192.678970831,-2004.496551839 +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_13444,OC1C(O)C1CC=O,3.9121,1.22106,1.10344,4.7096,61.64,-0.2383,-0.0133,0.225,1078.1703,0.128195,-420.852638,-420.844091,-420.843147,-420.886474,30.377,-1520.3645732131,-1529.221235239,-1538.111782751,-1414.328102393 +gdb_2223,CC1C2OCC12C,3.5915,2.78296,2.08,1.7883,64.1,-0.2284,0.0799,0.3083,714.6112,0.147788,-309.67984,-309.672685,-309.67174,-309.710496,26.876,-1588.789409591,-1599.408744398,-1608.892287915,-1477.025664128 +gdb_123169,COCCCCC1CO1,7.75904,0.43441,0.4258,1.234,84.52,-0.2512,0.0907,0.342,2571.7822,0.203528,-425.395167,-425.384317,-425.383373,-425.432911,37.324,-2092.6063455471,-2106.2389785721,-2119.27987061,-1940.0381998501 +gdb_28571,CC1=CN=C(N1)C1CN1,5.45246,0.95329,0.86566,3.8482,81.87,-0.2041,0.025,0.2291,1360.3308,0.150131,-398.151598,-398.143274,-398.14233,-398.185074,30.71,-1767.646417334,-1778.4207468641,-1788.496658877,-1645.415194242 +gdb_114104,COC1CC2(C)CCC12,3.03869,1.17618,1.00217,1.0377,86.22,-0.241,0.0805,0.3215,1313.5204,0.205209,-388.262272,-388.252902,-388.251958,-388.296344,35.811,-2145.889389755,-2160.451363609,-2173.492255647,-1991.273054682 +gdb_88782,CC1CC1C1CCC1=O,2.97072,1.07291,0.86347,2.7201,84.08,-0.2316,-0.0149,0.2168,1395.5017,0.181371,-387.089774,-387.080451,-387.079507,-387.124833,34.57,-2037.987962187,-2050.8023234761,-2062.657223504,-1897.3619402691 +gdb_55376,[O-]C(=O)C1[NH2+]CC2OC12,3.28803,1.345,1.20502,5.9998,64.0,-0.2493,0.0184,0.2678,1042.5057,0.12589,-475.036159,-475.028744,-475.0278,-475.068622,28.028,-1583.0734301101,-1592.6404323241,-1601.530352327,-1473.425644995 +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_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_49386,O=CC1C2C1C1CCC21,3.77431,1.08605,1.04215,3.4942,80.43,-0.2437,-0.0175,0.2262,1213.9109,0.160024,-385.845831,-385.838326,-385.837381,-385.877883,29.809,-1885.254154114,-1897.4322212771,-1908.100501786,-1756.1121744051 +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_117563,CCNC(C#N)C1CN1,1.85802,1.22617,0.82163,2.8956,80.26,-0.2531,0.0203,0.2734,1449.8377,0.171411,-399.303259,-399.293404,-399.29246,-399.338924,35.001,-1862.472439869,-1874.063158608,-1885.325062631,-1728.243872206 +gdb_120150,COCC1C2CC(C)N12,2.76817,1.16566,0.97622,2.471,83.07,-0.2238,0.0778,0.3017,1323.3603,0.193679,-404.283823,-404.274319,-404.273375,-404.318321,35.215,-2010.8086648701,-2024.3973722651,-2036.845268298,-1862.8370225981 +gdb_25423,C#Cc1[nH]cc(n1)C=O,4.61383,0.99764,0.82027,6.7628,80.37,-0.2417,-0.0437,0.1979,1288.7652,0.089341,-415.623514,-415.615842,-415.614897,-415.655991,28.085,-1449.225132901,-1455.9658345791,-1463.076139058,-1359.846515995 +gdb_33720,C#CC12CC(C1)(O2)C#C,6.26907,0.95774,0.9567,1.9384,82.38,-0.2462,-0.0025,0.2438,1225.8782,0.109588,-383.349299,-383.34122,-383.340276,-383.381643,31.521,-1574.361095154,-1582.6247611751,-1590.921685173,-1472.1442716171 +gdb_45095,O=C1CC2OC2C2CN12,2.50194,2.11437,1.44278,4.169,68.21,-0.2487,0.0043,0.253,904.4395,0.126052,-437.876806,-437.869998,-437.869054,-437.907939,26.934,-1619.7538411961,-1629.702368882,-1638.592288885,-1509.527492783 +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_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_95465,CC1CCC=C1NC=O,2.90626,1.15454,0.89972,3.6115,83.83,-0.2121,0.0,0.2121,1328.7375,0.171902,-403.199012,-403.189994,-403.18905,-403.233158,33.452,-1957.931618985,-1970.0481902661,-1981.310094289,-1823.1100553171 +gdb_106079,COC12C3CN=C1OC23,3.05864,1.58467,1.40294,3.0619,70.19,-0.2152,-0.0613,0.1538,970.6931,0.121929,-437.723656,-437.715914,-437.71497,-437.75587,29.42,-1523.6508378461,-1533.0132721261,-1541.903192129,-1414.102826662 +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_36664,C#CC1CC1OCC#N,2.15233,1.49414,1.03254,3.4213,74.87,-0.2424,0.0089,0.2513,1162.3565,0.121884,-400.691165,-400.682077,-400.681133,-400.72586,32.61,-1639.9382956901,-1648.4567303651,-1657.346650368,-1532.2031580071 +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_116758,CC(C)(C)CN=COC,3.74715,0.66734,0.66087,2.8186,91.46,-0.2471,0.0217,0.2688,1883.0384,0.213352,-405.554945,-405.543218,-405.542274,-405.592758,41.521,-2180.597540054,-2194.5684004301,-2208.202288473,-2021.335128345 +gdb_36924,C(C1COC=N1)N1CC1,4.61704,0.94027,0.83493,1.4633,76.69,-0.2315,0.021,0.2524,1378.6845,0.160755,-419.182643,-419.17438,-419.173436,-419.216627,30.2,-1799.05575282,-1810.756913143,-1821.425821161,-1670.509906661 +gdb_96717,CC(=O)C(=NC)NC=N,2.46077,1.11474,0.77459,3.9507,83.41,-0.231,-0.0728,0.1582,1449.4157,0.145833,-435.286657,-435.276561,-435.275617,-435.322671,35.188,-1715.721302602,-1725.383058675,-1735.458970688,-1594.82667368 +gdb_109365,CNC1=NCCOC1=N,2.61716,1.49368,0.99141,0.9268,78.1,-0.2194,-0.0264,0.193,1191.2187,0.149615,-435.291945,-435.283313,-435.282368,-435.325445,31.722,-1719.039570194,-1729.6199994431,-1739.695283947,-1596.567383646 +gdb_41414,C1CC23COC4C(C24)C13,3.31394,1.84768,1.50662,1.6203,77.31,-0.2243,0.0907,0.315,919.7441,0.162208,-385.837987,-385.831553,-385.830609,-385.868386,27.57,-1880.331973518,-1893.18210282,-1903.851010838,-1750.152721432 +gdb_55462,CC(=O)N1CCOCC1,3.17124,1.20012,0.93529,2.7861,77.15,-0.2317,0.0286,0.2603,1266.8317,0.172353,-440.321534,-440.312849,-440.311905,-440.355273,32.598,-1898.13942392,-1910.464328189,-1921.726232212,-1762.8064404171 +gdb_74723,CC1=CC2CC1(N2)C#N,2.47235,1.77238,1.22765,3.9356,78.3,-0.2463,-0.0052,0.2411,1030.542,0.136991,-380.836069,-380.828313,-380.827369,-380.86819,30.055,-1718.5959213311,-1728.8387507381,-1738.321666746,-1602.5080113491 +gdb_9102,OC(COC=O)C=O,6.27766,0.97669,0.89023,4.1705,56.51,-0.279,-0.0611,0.2179,1202.1428,0.104232,-456.833666,-456.825266,-456.824322,-456.86754,28.377,-1372.1262396161,-1379.297412468,-1387.00196797,-1279.228552238 +gdb_61707,CC(OC=O)(C=O)C#N,2.3483,1.2023,0.98501,1.9367,64.79,-0.295,-0.0779,0.2171,1199.6141,0.096253,-473.849847,-473.840226,-473.839282,-473.88512,32.168,-1466.5035932161,-1472.909205088,-1480.613133081,-1371.990070163 +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_55510,CC(=O)CC(=O)C(=N)N,3.0753,1.00013,0.83738,3.6699,73.21,-0.2456,-0.0666,0.179,1381.5834,0.133361,-455.190182,-455.180217,-455.179272,-455.226737,35.087,-1667.4533103221,-1676.3087173301,-1685.7910058291,-1553.635727902 +gdb_127620,Cn1c2c(cn1)COC2,3.25994,1.5444,1.0691,1.6604,75.37,-0.2259,0.0197,0.2455,1089.9445,0.138395,-418.013319,-418.005322,-418.004378,-418.04838,28.207,-1693.146038818,-1703.237011047,-1712.719927055,-1578.646981624 +gdb_110833,CCC1C2OC(C)(C)C12,3.34835,1.08567,0.98038,1.4617,86.19,-0.2299,0.0862,0.3161,1357.384,0.203865,-388.26168,-388.251909,-388.250965,-388.295827,37.561,-2145.5179044271,-2159.8282471721,-2172.86913921,-1990.948632529 +gdb_42749,O=C1C2NC1(C=C2)C#N,2.82269,1.62246,1.33715,5.3892,69.16,-0.271,-0.0334,0.2375,941.2343,0.089918,-415.582767,-415.575825,-415.574881,-415.614192,26.521,-1423.656023678,-1430.854806926,-1437.965738914,-1333.6172673041 +gdb_129946,c1c(n2c(o1)nnn2)N,3.42465,1.85369,1.20423,6.9814,61.43,-0.2373,-0.0263,0.2109,910.576,0.079907,-464.947393,-464.940863,-464.939919,-464.97827,24.749,-1206.306986366,-1212.873868051,-1219.391804034,-1121.6855151891 +gdb_128750,COC=Nc1c[nH]nn1,6.91931,0.76031,0.68804,0.791,76.43,-0.221,-0.0115,0.2095,1559.3789,0.113169,-450.117452,-450.108983,-450.108039,-450.152319,28.832,-1461.2820908271,-1469.298518302,-1477.5954423,-1359.416044821 +gdb_123780,c1cnnc(n1)C2CC2,4.471,1.21054,1.02927,1.7766,79.27,-0.2316,-0.0674,0.1643,1145.9895,0.126407,-396.929923,-396.922743,-396.921799,-396.962095,27.114,-1628.885979673,-1638.6010740111,-1647.490994014,-1519.207446617 +gdb_48566,O=CC12C=CC3CN1C23,3.69861,1.52674,1.25668,3.6694,74.18,-0.2433,-0.0293,0.214,981.493,0.125202,-400.708231,-400.701406,-400.700462,-400.739431,27.148,-1650.6473642841,-1660.5858518261,-1669.475771829,-1540.7190826461 +gdb_75285,CC1=CCC2C3OC1C23,2.96276,1.70559,1.31639,1.623,79.68,-0.2163,0.0146,0.2308,1019.7017,0.160787,-385.862872,-385.855529,-385.854585,-385.894364,29.723,-1895.947534983,-1908.2272586041,-1918.896166622,-1766.4541502341 +gdb_62939,CC1(C)C2NC2C1(C)C,1.83575,1.78251,1.47369,1.5361,88.46,-0.2244,0.0852,0.3096,1122.8489,0.215755,-368.379106,-368.369255,-368.368311,-368.41242,39.407,-2206.932837766,-2222.0815325351,-2235.715420578,-2045.103286738 +gdb_57498,CC(C)(CC#CC#C)O,4.2925,0.67582,0.66466,2.3359,94.02,-0.2372,-0.0081,0.2291,1752.1984,0.154521,-385.845831,-385.835133,-385.834189,-385.881436,39.389,-1885.254154114,-1895.42858504,-1906.097493058,-1758.341713882 +gdb_111283,CCC1C2CC2(C)C1C,2.62638,1.17993,0.96606,0.2924,92.95,-0.2404,0.0842,0.3246,1391.9744,0.228117,-352.343486,-352.333298,-352.332354,-352.378073,39.049,-2333.18513853,-2349.0115430191,-2363.238427067,-2165.777032492 +gdb_2668,CCCC#CC#C,18.22343,0.83066,0.80631,1.3471,79.35,-0.2398,-0.0084,0.2314,1383.0279,0.122892,-271.339346,-271.331067,-271.330123,-271.371946,29.032,-1512.144832822,-1520.2823695341,-1528.58054855,-1415.227950299 +gdb_28233,c1c2c([nH]c1N)OCC2,4.69436,1.19973,0.97351,0.7591,76.01,-0.1648,0.0607,0.2255,1182.8445,0.138754,-418.025619,-418.017556,-418.016612,-418.058429,30.254,-1700.864399518,-1710.9139561531,-1720.396872161,-1584.952819565 +gdb_81186,OC1C2CC1(CC=O)C2,3.2712,1.04038,0.93233,2.5389,76.85,-0.2451,-0.0228,0.2224,1289.3151,0.158052,-422.981874,-422.973179,-422.972234,-423.016175,32.457,-1833.9465082381,-1845.3772121821,-1856.045492691,-1705.9597725981 +gdb_116106,COC1COCC(=O)O1,2.28091,1.62644,1.128,3.4913,64.81,-0.2538,0.0021,0.2559,1098.3064,0.135609,-496.11774,-496.109184,-496.10824,-496.151886,30.397,-1646.1945604201,-1655.9341276091,-1665.4170436171,-1530.969475313 +gdb_19524,CCC1C2CCOC12,3.70892,1.53366,1.43816,1.4218,74.28,-0.2319,0.0863,0.3182,995.561,0.178452,-348.995266,-348.987409,-348.986465,-349.027805,29.687,-1882.5313925631,-1895.3765017931,-1906.639033325,-1749.4511663701 +gdb_77776,OC1C2C(=O)C=CC12O,2.51242,1.56334,1.35003,3.1304,67.05,-0.2436,-0.0575,0.1861,985.3656,0.111436,-457.760387,-457.752427,-457.751483,-457.792616,30.468,-1558.9708094201,-1567.307893994,-1575.604817992,-1456.169775004 +gdb_105131,CNC1(CC1C#C)C#N,2.39601,1.26918,0.99785,4.5211,81.25,-0.239,0.0011,0.2401,1227.2962,0.134014,-380.822106,-380.812632,-380.811688,-380.856398,34.655,-1709.8340131641,-1718.9987821091,-1728.481698117,-1595.108425221 +gdb_115500,CCC1CCC(CC)O1,2.31818,1.0868,0.78729,1.1614,89.64,-0.2458,0.0843,0.3301,1575.0613,0.228948,-389.520039,-389.509656,-389.508711,-389.556432,38.114,-2307.2978822441,-2323.0012949691,-2337.227551508,-2140.767033788 +gdb_59974,CC(O)CN(C)C(C)=O,2.68359,1.01798,0.84107,2.5067,80.32,-0.2275,0.0389,0.2664,1474.8816,0.191452,-441.519064,-441.507779,-441.506834,-441.556108,39.824,-2021.7486567761,-2034.219143133,-2046.666411657,-1875.118628746 +gdb_40138,C1CC2(C1)CCC23CC3,2.65574,1.40818,1.199,0.0975,89.53,-0.2568,0.0882,0.345,1178.4469,0.206519,-351.121956,-351.113415,-351.112471,-351.155102,34.187,-2194.5156896741,-2209.5984959981,-2222.639388036,-2039.5743049391 +gdb_27815,CC1=NC(C)=NC(=N)O1,2.05836,1.88714,0.99662,4.0077,76.82,-0.2508,-0.0613,0.1895,1160.6826,0.123602,-434.12297,-434.114422,-434.113478,-434.156587,30.724,-1613.348856833,-1622.20489135,-1631.094811353,-1504.32105061 +gdb_91887,CC1OC2CC2C(=N)O1,2.43653,1.76046,1.1197,2.2339,74.01,-0.2578,0.0145,0.2723,1091.5567,0.148327,-439.090285,-439.082348,-439.081404,-439.122816,30.698,-1753.3712150931,-1764.3883906061,-1774.464302619,-1630.6511624901 +gdb_29950,Cn1cnc(nc1=O)N,3.40753,1.46286,1.03003,4.1343,71.74,-0.2464,-0.0323,0.2142,1093.4887,0.114637,-450.215433,-450.207076,-450.206131,-450.248775,29.756,-1522.766050156,-1530.852758639,-1539.149055128,-1419.943052925 +gdb_86390,CC1CC(O)C2OC12C,2.53565,1.46024,1.09713,2.0619,77.29,-0.2475,0.0797,0.3271,1180.5694,0.181827,-424.233041,-424.223881,-424.222937,-424.266497,35.353,-1991.2134413271,-2004.129459074,-2015.9843591021,-1849.32549881 +gdb_59695,CN(C)C1COC1C#C,2.18925,1.45431,1.01642,2.2011,81.67,-0.2203,0.0215,0.2418,1235.5853,0.168697,-403.068362,-403.05871,-403.057766,-403.102788,35.56,-1875.947568135,-1887.6662987101,-1898.928202733,-1741.301706987 +gdb_63682,CC1(C)NC1CNC=O,4.05261,0.71205,0.70189,3.732,82.12,-0.2423,0.0362,0.2785,1701.1686,0.181664,-420.417834,-420.407599,-420.406655,-420.454297,36.803,-1946.2976021251,-1958.5384201881,-1970.393320216,-1805.936389005 +gdb_114136,OCC1CC2(CO)NC12,4.95451,0.8478,0.79309,3.7712,75.53,-0.2185,0.0573,0.2757,1460.6181,0.170528,-440.225201,-440.215726,-440.214782,-440.259654,34.935,-1837.6895994231,-1849.5187715821,-1860.780675605,-1702.804657346 +gdb_41577,C1OC2C1C1CCC2O1,2.86456,1.80135,1.7563,1.2146,71.96,-0.2467,0.0745,0.3211,893.9479,0.163679,-423.014105,-423.007732,-423.006788,-423.044773,26.802,-1854.171750817,-1867.059530659,-1877.728438677,-1723.9052749801 +gdb_75888,CC1(O)CNC(=O)C1O,2.44523,1.55291,1.19808,2.6159,67.54,-0.254,0.0204,0.2744,1068.7485,0.147245,-476.267467,-476.258532,-476.257588,-476.300545,34.277,-1727.8786619681,-1738.2689559901,-1748.3448680031,-1605.245833116 +gdb_32752,CCOc1c(cc[nH]1)N,2.69152,1.32862,0.99587,1.2891,79.11,-0.1691,0.0549,0.224,1232.1327,0.159614,-419.226008,-419.216544,-419.2156,-419.260704,34.969,-1826.267680605,-1837.215202619,-1847.884110637,-1698.168620854 +gdb_104765,CCC1(CC)NC1C=O,2.49292,1.03238,0.85714,3.4233,84.2,-0.2445,-0.0275,0.2169,1451.9932,0.192204,-404.340167,-404.329824,-404.32888,-404.375822,37.692,-2046.165031966,-2059.22725931,-2071.675155343,-1898.9194176071 +gdb_54058,NC(=O)C(CC#N)C=O,2.52728,1.14656,0.82518,2.9745,67.14,-0.2747,-0.0637,0.211,1302.8426,0.110915,-454.003382,-453.994115,-453.993171,-454.0386,32.215,-1550.577249036,-1558.093551838,-1566.390475836,-1449.291648855 +gdb_83339,CC1C2COC1(C)C2O,2.08277,1.65508,1.52644,2.0798,78.05,-0.2333,0.0719,0.3052,1056.039,0.182101,-424.210415,-424.201552,-424.200608,-424.243077,34.919,-1977.0154226931,-1990.117810613,-2001.972710641,-1834.6292380301 +gdb_65679,CC1(OC=O)C2CCC12,3.95117,1.00587,0.95307,4.2318,76.57,-0.2648,0.0063,0.2711,1290.2964,0.158007,-423.017183,-423.008526,-423.007582,-423.050468,32.614,-1856.103223519,-1867.5577728051,-1878.226680823,-1727.4789387351 +gdb_120568,CC1(NC1CCO)C#C,3.97699,0.73619,0.6895,1.6512,83.69,-0.2377,0.0374,0.2752,1668.7616,0.168133,-403.086489,-403.075984,-403.07504,-403.122398,37.922,-1887.322423778,-1898.5058891761,-1909.767793199,-1753.607158477 +gdb_74508,NC1=NC2(CC2O1)C#C,3.7976,1.26607,1.07602,1.9686,73.32,-0.2225,0.0365,0.2591,1102.6938,0.112541,-416.77546,-416.767709,-416.766765,-416.807352,30.638,-1544.229995501,-1552.6982294561,-1560.995153454,-1441.113324058 +gdb_2851,OCC1CC1C=O,5.87951,1.42621,1.24696,2.6127,59.3,-0.2483,-0.0195,0.2288,926.6322,0.123723,-345.64189,-345.634288,-345.633344,-345.674029,26.593,-1428.642210192,-1437.2033154791,-1445.501494495,-1330.9239986761 +gdb_123792,c1c(con1)NC2CC2,5.10189,0.93746,0.84013,4.2525,74.52,-0.2044,-0.0005,0.2039,1346.5845,0.136674,-417.968408,-417.96031,-417.959366,-418.002178,29.998,-1664.9639821191,-1674.9915759391,-1684.474491947,-1549.6548108061 +gdb_50799,C(=O)C#CC(=O)NC=N,6.30031,0.60156,0.55762,4.2633,77.27,-0.2661,-0.0918,0.1743,1838.9535,0.08718,-452.734014,-452.724583,-452.723639,-452.770607,30.436,-1381.889024638,-1387.525310476,-1394.636242464,-1294.837211104 +gdb_51391,O=CNC1C2CC(=O)C12,3.71192,1.07542,1.02604,1.3515,70.39,-0.2524,-0.0246,0.2277,1177.4994,0.123984,-437.894737,-437.886616,-437.885672,-437.928905,29.603,-1631.0057050751,-1640.130313444,-1649.020233447,-1522.683846477 +gdb_95578,CC1CCC=CCC1C,2.15605,1.49974,1.07792,0.2493,93.3,-0.2334,0.0232,0.2566,1268.4382,0.230436,-352.377697,-352.368196,-352.367252,-352.411353,37.573,-2354.6528489291,-2370.9103521011,-2385.137236149,-2186.6605320121 +gdb_130646,c1cnn2c1NC(=O)C2,5.07404,1.34451,1.07005,2.1164,69.32,-0.2247,-0.0155,0.2093,1029.5713,0.104484,-432.920711,-432.91405,-432.913106,-432.95194,25.518,-1486.772133916,-1495.035172428,-1502.7391004211,-1389.616797973 +gdb_60918,OC(C=O)C1=CCOC1,3.56031,0.96513,0.94643,2.6874,72.0,-0.2375,-0.0498,0.1877,1291.2047,0.134427,-458.965187,-458.956401,-458.955457,-459.000011,30.95,-1687.1420327061,-1696.737900334,-1706.220816342,-1572.598422373 +gdb_93258,OC1COC(=N)C(O)C1,2.80124,1.32001,0.94379,3.6498,69.51,-0.2634,0.0064,0.2698,1204.5018,0.148374,-476.232544,-476.224052,-476.223108,-476.265569,32.511,-1705.9641651611,-1716.63244567,-1726.708357683,-1583.2980783321 +gdb_97141,CN=C1CC2(CN2)CO1,4.51617,1.00497,0.91615,2.4411,79.34,-0.2415,0.0305,0.272,1326.2697,0.159881,-419.195318,-419.186557,-419.185613,-419.229874,31.961,-1807.009429395,-1818.398090236,-1829.066998254,-1678.822518384 +gdb_45831,C1C=CC=CC=CC1=O,2.67075,1.58898,1.08552,3.5834,88.03,-0.2255,-0.0695,0.156,1093.4745,0.138,-384.722576,-384.715099,-384.714155,-384.754541,29.15,-1808.2531522331,-1818.67168416,-1828.154600168,-1692.4275410131 +gdb_97880,CCC#CCC(=O)C=O,4.90265,0.60553,0.55265,1.0801,79.82,-0.2461,-0.0985,0.1477,1962.6131,0.13166,-421.821322,-421.810858,-421.809914,-421.860588,34.637,-1733.5413031841,-1742.0848382191,-1751.567754227,-1622.0411115011 +gdb_1087,CC(C)(CC#N)O,4.55717,1.73356,1.69244,4.8099,60.82,-0.2844,0.026,0.3105,815.6747,0.134293,-325.801523,-325.793214,-325.79227,-325.83355,30.162,-1516.542415894,-1525.548425062,-1534.439600083,-1412.016359237 +gdb_22379,CC1C2C(CC12O)=NO,2.70559,1.20197,0.99985,2.1389,77.58,-0.2205,0.0153,0.2357,1230.3512,0.145063,-439.009602,-439.000302,-438.999358,-439.043455,34.767,-1702.7419064461,-1712.903787192,-1722.979699205,-1580.8514207411 +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_104275,OCC1(O)COC1C#N,2.33521,1.3468,1.09971,4.0603,65.11,-0.2782,-0.0056,0.2726,1129.8661,0.122668,-474.99876,-474.989758,-474.988814,-475.032834,32.384,-1559.6052210191,-1568.17636645,-1577.066286453,-1450.968352903 +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_95667,CC1OCOC(=O)C=C1,3.10373,1.30739,1.03666,4.9469,72.53,-0.2666,-0.0479,0.2187,1157.5925,0.136403,-458.997695,-458.989627,-458.988683,-459.030659,30.146,-1707.5410952781,-1717.587514368,-1727.070430376,-1591.8303182051 +gdb_84734,CN1C=CC=CNC1=O,2.64913,1.71543,1.09546,1.9328,79.37,-0.1959,-0.0253,0.1706,1080.6657,0.138123,-418.05697,-418.048784,-418.04784,-418.089946,30.552,-1720.537434177,-1730.5098072051,-1739.992723213,-1604.730020718 +gdb_77334,NC1C(CNC1=O)C#N,2.99109,1.2672,0.94294,3.6077,69.77,-0.2466,0.008,0.2546,1179.8976,0.126462,-434.117367,-434.108799,-434.107855,-434.150927,30.953,-1609.832923906,-1618.676408243,-1627.566328246,-1500.76934967 +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_39086,C1C2CCC11CC=CC21,3.36109,1.67119,1.43303,0.1687,86.45,-0.2361,0.0224,0.2585,989.6097,0.186912,-349.950698,-349.94412,-349.943176,-349.981067,29.043,-2087.392373266,-2101.9298742691,-2113.784774297,-1944.0793578101 +gdb_38652,C1C2OC=NC3CN1C23,2.81796,2.17957,1.53719,1.0573,70.6,-0.2229,0.0162,0.2392,868.1634,0.139952,-417.968188,-417.961929,-417.960985,-417.998864,25.586,-1664.825930139,-1676.0075130101,-1685.490429018,-1547.5752459801 +gdb_73509,CC12CCC=C1C1CN21,3.00291,1.69598,1.34247,0.8918,85.9,-0.2044,0.0084,0.2128,1019.5068,0.172398,-365.956676,-365.949065,-365.948121,-365.988126,31.338,-1942.5394507241,-1955.5395546771,-1966.8014587,-1806.2821464641 +gdb_129588,C#Cc1c([nH]nc1O)N,2.08566,1.87536,0.98902,3.2788,74.03,-0.2031,0.0195,0.2226,1106.477,0.101308,-432.859082,-432.850535,-432.849591,-432.891811,32.18,-1448.099381755,-1455.178938293,-1462.882866286,-1351.8853093121 +gdb_24712,c1cnc2c(n1)COC2,3.80193,1.60653,1.14558,1.0727,73.86,-0.2491,-0.0574,0.1917,996.3235,0.115935,-416.854819,-416.848137,-416.847193,-416.887641,24.83,-1594.0284822321,-1603.167523308,-1611.464447306,-1491.495394159 +gdb_5216,c1c(ocn1)N=CN,8.31172,1.1951,1.04522,4.8992,70.76,-0.1996,-0.018,0.1816,1046.9521,0.097228,-394.819238,-394.812243,-394.811298,-394.850668,25.282,-1326.944964107,-1334.10923436,-1341.220166348,-1239.042875878 +gdb_131268,c1c(c(n[nH]1)CC=O)O,3.15696,1.37183,1.00204,1.9839,68.08,-0.2075,-0.0427,0.1648,1116.4751,0.11325,-453.973012,-453.965152,-453.964208,-454.005804,29.137,-1531.519800706,-1539.919008671,-1548.215932669,-1428.7118636911 +gdb_4860,COc1cnc(o1)O,5.19138,1.4822,1.20757,1.4901,56.53,-0.2114,0.0292,0.2406,944.8267,0.095682,-435.755731,-435.748515,-435.747571,-435.787701,25.62,-1311.2930071201,-1318.3185978841,-1325.430157381,-1223.833940245 +gdb_96371,CC1OCCOC11CC1,2.26941,1.81255,1.17663,0.0985,78.77,-0.2336,0.0893,0.3228,1109.9462,0.183039,-424.213367,-424.205015,-424.20407,-424.245827,33.382,-1978.8678292611,-1992.29087428,-2004.145146799,-1836.35488778 +gdb_99852,CC(O)C(C)(CO)C#C,1.74437,1.4776,1.20839,1.8443,79.96,-0.254,0.0401,0.2941,1207.9157,0.178944,-424.191648,-424.180745,-424.179801,-424.227102,40.659,-1965.2389612901,-1977.06123085,-1988.916130878,-1824.604781755 +gdb_94425,OC1CNC11CNC1=O,2.64012,1.45577,1.21005,2.5242,69.08,-0.2275,0.0213,0.2488,1064.0935,0.136741,-455.131958,-455.123496,-455.122552,-455.165471,31.165,-1630.917226306,-1640.715779341,-1650.198695349,-1515.1907615081 +gdb_5400,COc1cccnc1,5.15472,1.60253,1.23207,1.7944,70.92,-0.2302,-0.0197,0.2105,945.1819,0.121224,-362.711153,-362.704431,-362.703487,-362.742141,25.24,-1556.3289965301,-1565.442937246,-1573.740488753,-1455.394801389 +gdb_108718,CN1CC(=CC1=O)CO,3.59777,1.02723,0.81124,5.6755,76.94,-0.2318,-0.0203,0.2115,1384.0754,0.147017,-439.12756,-439.118167,-439.117223,-439.162313,32.978,-1776.7616130681,-1786.8651354771,-1796.94104749,-1655.435885463 +gdb_111459,COC1C2CC2C=C1C,2.41843,1.54963,1.05812,1.032,85.22,-0.2188,0.0197,0.2385,1202.8192,0.182118,-387.078996,-387.069885,-387.068941,-387.11315,34.198,-2031.2246701851,-2044.1720633821,-2056.02696341,-1890.0307526221 +gdb_118261,CC(CCO)NCC#N,2.15236,0.92834,0.69273,6.0768,80.48,-0.2342,0.0345,0.2687,1633.1114,0.181261,-420.401978,-420.39121,-420.390265,-420.438877,37.935,-1936.347819421,-1948.254175187,-1960.1084477061,-1796.260200225 +gdb_454,C1COC(=O)N1,7.85701,3.72703,2.64004,4.8739,42.52,-0.2632,0.052,0.3152,473.1926,0.087482,-322.47672,-322.471693,-322.470748,-322.505169,17.739,-1080.58304818,-1087.204523148,-1093.130718144,-1009.424782598 +gdb_54109,NC1(C2CC1[NH2+]2)C([O-])=O,2.91592,1.64847,1.20019,5.1588,68.54,-0.245,0.0115,0.2565,1013.6911,0.137654,-455.103455,-455.09589,-455.094946,-455.135516,29.62,-1613.031337279,-1623.3927658871,-1632.875681895,-1496.393729413 +gdb_7717,N=C1COCC(=O)N1,3.46873,1.98349,1.30597,0.8718,61.21,-0.2619,-0.0223,0.2397,874.9417,0.109267,-415.898851,-415.892088,-415.891144,-415.930076,25.192,-1388.831156705,-1397.02956179,-1404.734117292,-1294.167031492 +gdb_133781,CCN=C(C(F)(F)F)N,3.00803,0.96204,0.89288,3.5734,60.91,-0.2483,0.0029,0.2512,1335.8286,0.119556,-565.576678,-565.567106,-565.566162,-565.612357,34.004,-1483.285066403,-1491.497904195,-1500.387824198,-1375.608914566 +gdb_36827,C1CC1C#CCN2CC2,4.0752,0.72406,0.67212,1.8519,89.85,-0.23,0.0408,0.2709,1731.833,0.170645,-365.935309,-365.925988,-365.925044,-365.971245,33.851,-1929.1314659211,-1941.0585294841,-1952.320433507,-1795.6891670351 +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_83867,CC1C2CCCC(O)C12,1.89828,1.79714,1.24076,1.3478,84.78,-0.2516,0.0708,0.3224,1147.8316,0.207864,-388.292757,-388.283839,-388.282895,-388.32597,35.293,-2165.0190016201,-2179.8646095421,-2192.90550158,-2009.8636363161 +gdb_30033,OC1C=CC2=COC=C12,3.28954,1.5753,1.11886,1.3124,74.0,-0.2181,-0.0209,0.1972,1021.2683,0.114961,-420.646872,-420.64005,-420.639106,-420.678043,27.058,-1624.414978048,-1633.466795373,-1641.7637193711,-1521.2060627821 +gdb_43260,O=C1C=CC(=O)C2CC12,3.10675,1.50707,1.14014,1.6965,73.68,-0.2561,-0.094,0.1621,1027.9717,0.11396,-420.668612,-420.661527,-420.660583,-420.700273,27.39,-1638.0570237081,-1646.943806166,-1655.240730164,-1535.155587852 +gdb_133878,C1C2C3C4C5CC13C2N45,3.53569,2.16998,1.87468,1.6747,77.35,-0.2301,0.0938,0.3239,800.3447,0.152293,-364.737867,-364.732498,-364.731554,-364.767136,24.515,-1805.5774538571,-1818.2073275001,-1828.283239513,-1681.3225142401 +gdb_25841,c1cnc(nc1)C(=N)N,3.90803,1.33068,0.9938,4.5821,76.38,-0.2258,-0.0552,0.1706,1121.5062,0.11629,-413.05421,-413.046857,-413.045913,-413.086192,28.099,-1558.273019412,-1566.99037444,-1575.287298438,-1454.852633613 +gdb_123284,C#CC#Cc1cn[nH]n1,9.9278,0.67955,0.63602,0.492,90.11,-0.2387,-0.0497,0.189,1608.6412,0.078958,-394.480294,-394.472836,-394.471892,-394.512826,27.019,-1347.4249753401,-1353.4114112,-1359.929347183,-1264.7142690681 +gdb_105271,COC1(CC1O)C1CO1,2.27287,1.43849,1.04295,3.5237,71.4,-0.2383,0.0685,0.3068,1189.4028,0.156524,-460.100412,-460.090966,-460.090022,-460.134748,34.644,-1771.6543173171,-1782.6131344931,-1793.282042511,-1643.43352082 +gdb_17764,C#CCC1C2CC1O2,5.5021,1.23432,1.19465,1.6908,70.13,-0.2388,0.0507,0.2895,1027.7792,0.129521,-346.491624,-346.484404,-346.48346,-346.523556,27.617,-1567.1767446131,-1576.8673661001,-1585.757913612,-1460.457544001 +gdb_91123,CC1OC2C3CCC2C13,3.75379,1.39004,1.31231,1.5259,81.32,-0.2273,0.0935,0.3208,1072.6461,0.18573,-387.089414,-387.082216,-387.081272,-387.120614,30.006,-2037.762058947,-2051.909876861,-2063.764776889,-1894.714479798 +gdb_123929,C1Cc2c(nn[nH]2)OC1,3.50718,1.61492,1.14852,5.9744,70.16,-0.2193,0.0,0.2193,1012.2367,0.128573,-434.072811,-434.066143,-434.065199,-434.103873,26.278,-1581.8736329021,-1591.909384339,-1600.799304342,-1471.2425411841 +gdb_85422,CC1NC(=O)CC1(C)C,2.32759,1.40704,1.10726,3.9348,82.09,-0.234,0.0375,0.2716,1213.2063,0.194052,-404.413706,-404.404234,-404.40329,-404.447222,37.016,-2092.311416317,-2105.920204,-2118.368100033,-1943.723560207 +gdb_37020,C1C23CC=CC12CC=C3,3.12139,1.77588,1.51219,0.056,84.08,-0.2225,0.0191,0.2416,945.4624,0.162191,-348.759161,-348.752455,-348.751511,-348.789679,28.788,-1967.543801847,-1980.2238762101,-1990.892784228,-1837.695247004 +gdb_29330,c1c(c(c(o1)C#N)N)N,3.38295,1.29779,0.94096,6.0588,74.82,-0.2177,-0.0241,0.1936,1152.1992,0.102786,-432.900344,-432.892148,-432.891204,-432.933013,30.457,-1473.9916581131,-1481.29147031,-1488.995398303,-1377.73993513 +gdb_25870,Cc1cc(c[nH]1)C(=O)C,4.15532,1.0046,0.81724,5.2458,83.08,-0.2144,-0.0183,0.1961,1397.6206,0.147357,-402.022895,-402.013738,-402.012794,-402.057198,33.167,-1847.7592363461,-1858.011478388,-1868.087390401,-1726.4071533631 +gdb_15663,OCC1CC=CC1=O,3.57497,1.82833,1.27734,4.4278,66.84,-0.2492,-0.0569,0.1923,924.0076,0.13166,-383.775752,-383.768545,-383.767601,-383.807441,27.071,-1608.7937690021,-1618.491920597,-1627.382468109,-1501.666060031 +gdb_5809,CC(O)CC(C)(C)C,3.06892,1.22562,1.12079,1.3192,81.48,-0.2582,0.0656,0.3238,1245.4645,0.220301,-351.42026,-351.409639,-351.408695,-351.455149,40.087,-2148.533712681,-2163.198598011,-2176.833113563,-1990.186209094 +gdb_77829,CN1C2C(=O)NCC12C,2.50678,1.49975,1.32908,3.9261,76.25,-0.2316,0.0195,0.2511,1071.0236,0.159525,-419.225561,-419.216798,-419.215854,-419.258588,33.151,-1825.9871840821,-1837.374589905,-1848.043497923,-1696.84081181 +gdb_85673,CC1NC(C#N)C1(C)C,2.38,1.28084,1.09845,4.6601,83.27,-0.2497,0.0185,0.2682,1232.7121,0.181474,-383.276134,-383.266309,-383.265365,-383.310296,36.942,-1994.055429588,-2006.55415385,-2018.409053878,-1852.506341931 +gdb_12015,CC1(C)CC1C1CC1,3.74174,1.2294,1.17532,0.1161,83.3,-0.2401,0.0897,0.3298,1178.1239,0.199274,-313.05194,-313.042895,-313.041951,-313.085521,34.516,-2054.428070478,-2068.305432013,-2080.753955555,-1908.8867705631 +gdb_9546,CC1OCC1(C)CO,3.29379,1.5198,1.3356,2.1653,70.59,-0.2405,0.0675,0.3079,1021.5945,0.175193,-386.12215,-386.112876,-386.111931,-386.156017,33.758,-1825.476391756,-1837.431693224,-1848.693597247,-1692.973473843 +gdb_70431,CC12OC1CC21COC1,2.80386,1.47433,1.2619,2.2158,74.55,-0.243,0.0746,0.3176,1067.5156,0.158099,-422.967478,-422.959138,-422.958193,-423.000616,31.504,-1824.9128886741,-1836.5663583131,-1847.234638822,-1696.196360067 +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_127878,CN=c1ncn(nn1)C,4.69112,1.11723,0.93398,4.6898,81.85,-0.2295,-0.0656,0.164,1247.83,0.123642,-430.209219,-430.200474,-430.19953,-430.243636,30.408,-1506.595770735,-1515.32755847,-1524.217478473,-1397.709781546 +gdb_44623,O=C1CN2C3CCC2C13,4.01012,1.41796,1.35046,2.5247,75.36,-0.2184,-0.0096,0.2088,992.6587,0.151151,-401.946192,-401.939716,-401.938772,-401.976869,26.972,-1799.627413519,-1811.56200719,-1821.637919203,-1675.999982902 +gdb_113035,OCC1CC(C=C1)C#C,4.21522,0.86729,0.81926,1.8813,83.47,-0.2441,0.0174,0.2615,1439.5178,0.158521,-385.85949,-385.850321,-385.849377,-385.893903,34.194,-1893.825299545,-1904.959191732,-1915.62809975,-1766.1648685851 +gdb_24412,c1nc2c(o1)COC=N2,3.88078,1.68837,1.18525,3.2797,64.56,-0.2215,-0.027,0.1945,933.877,0.092615,-452.774039,-452.767761,-452.766817,-452.805259,23.343,-1407.0050723631,-1414.619894078,-1421.730826066,-1316.581652972 +gdb_7700,N=C1CC=CC(=O)N1,3.57057,1.98996,1.28769,1.8934,66.95,-0.255,-0.0519,0.2031,882.8166,0.109533,-378.783134,-378.776362,-378.775417,-378.815076,25.176,-1452.8935505151,-1461.0869355281,-1468.790863521,-1358.935372927 +gdb_49072,O=CC12COC1CCO2,2.77794,1.55605,1.29148,2.7288,68.01,-0.256,-0.0405,0.2156,1012.8925,0.135913,-458.956272,-458.948544,-458.9476,-458.988874,28.839,-1681.5477899711,-1691.8075621211,-1701.2904781291,-1565.6098546401 +gdb_53147,CC#CC1C2CC1(C)C2,3.26563,0.96687,0.8651,0.3653,93.67,-0.2346,0.0528,0.2874,1463.3181,0.18163,-349.893095,-349.883614,-349.88267,-349.929538,34.996,-2051.2459723391,-2063.9618147151,-2075.816714743,-1911.744446549 +gdb_104053,CCC1(C)CC2COC12,2.71446,1.27913,1.15387,1.585,84.83,-0.2382,0.08,0.3182,1225.6867,0.205457,-388.264757,-388.255563,-388.254619,-388.298478,35.58,-2147.44874962,-2162.1211650581,-2175.162057096,-1992.6121588881 +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_61571,NC(=O)C(O)CN1CC1,3.0695,1.0226,0.84203,4.4401,73.22,-0.2528,0.0273,0.2801,1376.133,0.159335,-456.347572,-456.33846,-456.337516,-456.381863,34.135,-1765.8743319181,-1777.042109591,-1787.711017609,-1637.26510735 +gdb_39191,C1C2COC3C=CC1C23,2.54524,2.26264,1.55561,1.6318,77.88,-0.2422,0.0134,0.2556,901.7931,0.163644,-385.895623,-385.889267,-385.888323,-385.926137,26.913,-1916.4990822421,-1929.398157246,-1940.067065264,-1786.391993691 +gdb_78038,OC1C2C(O)CCC12O,2.54021,1.49201,1.30393,1.766,70.27,-0.237,0.0607,0.2977,1053.6313,0.159449,-460.148954,-460.140401,-460.139457,-460.18146,33.902,-1802.1148591951,-1813.634041908,-1824.302949926,-1672.7457212281 +gdb_124309,CC(=O)Cc1ccon1,3.65738,1.03906,0.93394,0.4676,70.66,-0.25,-0.0317,0.2183,1256.6217,0.123257,-437.90281,-437.89432,-437.893376,-437.938068,29.796,-1636.071585232,-1644.96464278,-1653.854562783,-1528.433711444 +gdb_11075,CC1C2(C)CCC12O,2.17135,2.06179,1.82877,1.1689,75.42,-0.2342,0.0804,0.3147,930.71,0.175714,-348.982528,-348.973752,-348.972808,-349.014969,33.445,-1874.5381829211,-1886.8066113801,-1898.069142912,-1741.3964608461 +gdb_56592,CC(C(O)C#N)C1CN1,1.94383,1.44851,1.03335,3.8091,75.21,-0.2555,0.0074,0.2628,1225.9025,0.158508,-419.185829,-419.176099,-419.175154,-419.220919,35.129,-1801.0549964941,-1811.835601114,-1822.503881623,-1673.203175289 +gdb_17084,N#CC1=CC2CC1C2,5.36842,1.52311,1.4485,4.703,73.37,-0.2485,-0.0482,0.2003,880.272,0.12168,-325.514376,-325.508272,-325.507327,-325.544604,24.203,-1569.5255108,-1579.027879587,-1587.324803585,-1468.370432491 +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_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_78845,CC12C3C4C(C(O)C13)N24,3.37598,1.58791,1.39711,1.8108,73.53,-0.2273,0.0713,0.2986,975.8633,0.148561,-401.891533,-401.884187,-401.883243,-401.922893,29.757,-1765.328399088,-1776.7170599291,-1786.792971942,-1642.1295571181 +gdb_87088,CC1CC1(C)C#CC=O,3.93211,0.68857,0.65756,4.6397,92.52,-0.2553,-0.0524,0.2029,1757.9588,0.156189,-385.866511,-385.85622,-385.855276,-385.90261,36.034,-1898.2310402341,-1908.6608673231,-1919.329775341,-1771.6285894481 +gdb_3457,O=C1C2CC1CC2,4.44057,2.68682,2.66481,2.9028,60.15,-0.2324,-0.0017,0.2306,609.9685,0.127602,-308.524858,-308.519316,-308.518372,-308.553994,21.959,-1491.879429667,-1501.733831003,-1510.032010019,-1392.532832296 +gdb_42486,O=C(OCC1CO1)C#N,4.65892,0.74854,0.67096,4.9191,65.11,-0.2933,-0.0726,0.2206,1569.9798,0.099119,-473.82057,-473.811864,-473.810919,-473.855845,29.281,-1448.1320122231,-1455.1117948301,-1462.815095314,-1353.619744188 +gdb_48128,N=C(C=O)N1CCC=C1,3.05143,1.31475,0.92943,3.3235,81.51,-0.206,-0.0626,0.1434,1212.923,0.136943,-418.027338,-418.019009,-418.018065,-418.061007,30.169,-1701.943087489,-1711.82572673,-1721.308642738,-1586.570537767 +gdb_89448,CC1CC2(C)OC=NC12,2.51784,1.71093,1.28061,1.7214,78.16,-0.2406,0.0211,0.2617,1066.5988,0.171555,-403.167491,-403.159198,-403.158254,-403.200094,32.317,-1938.1519077961,-1950.7234231021,-1961.985327125,-1802.362097741 +gdb_34218,N#CC12CC3CC1N2C3,3.79016,1.39678,1.37131,5.3487,76.22,-0.2642,0.0211,0.2853,984.7581,0.139877,-380.885915,-380.879386,-380.878441,-380.916708,26.782,-1749.874734945,-1760.8875178951,-1770.369806394,-1632.9534930111 +gdb_125974,CC1CN1C1=NNC=N1,3.71983,1.27257,1.09783,2.4986,74.59,-0.2129,0.0139,0.2268,1121.9402,0.138209,-414.186526,-414.178663,-414.177719,-414.219491,29.258,-1640.959880342,-1651.134311268,-1660.617227276,-1524.785374118 +gdb_113661,CCC1CC1C(=O)NC,3.4102,0.84602,0.77781,3.2723,85.86,-0.2425,0.0323,0.2748,1605.1388,0.193425,-404.380253,-404.369708,-404.368764,-404.416687,37.584,-2071.31935774,-2084.2548282661,-2096.702724299,-1924.5625728921 +gdb_68114,OC12CC(C1)(C2)C1CC1,4.32292,1.00698,0.99631,1.4323,83.07,-0.2487,0.0814,0.3301,1287.1796,0.182839,-387.03125,-387.022892,-387.021948,-387.064246,33.483,-2001.2636254711,-2014.6835329451,-2026.538432973,-1859.3430524861 +gdb_89406,CC1C2CC2(C)CC1O,2.68572,1.37902,1.15976,1.441,85.33,-0.2522,0.0706,0.3228,1198.4012,0.206,-388.300998,-388.291743,-388.290799,-388.334072,36.8,-2170.1903032891,-2184.8244406781,-2197.865332716,-2014.9477142341 +gdb_125690,Cc1c(n[nH]n1)N2CC2,2.95431,1.4645,1.03877,1.2991,75.26,-0.2192,0.0069,0.2262,1135.9523,0.137621,-414.167697,-414.159421,-414.158476,-414.201479,29.914,-1629.144513381,-1639.05978309,-1648.542071589,-1513.48268201 +gdb_13027,CC1OCC2OC12C,2.66184,2.4891,1.62131,2.255,67.39,-0.2506,0.0863,0.3369,859.9635,0.153077,-384.937387,-384.929603,-384.928659,-384.969068,29.512,-1709.8785663031,-1720.991750693,-1731.068290215,-1589.374875488 +gdb_65443,CC1(CC1OC=O)C#N,3.22764,0.90773,0.88887,1.9614,71.86,-0.2893,-0.0179,0.2715,1344.6849,0.121904,-437.906016,-437.896716,-437.895771,-437.941293,32.25,-1638.0833790861,-1646.4681543441,-1655.3574468381,-1530.457427969 +gdb_8568,O=C1CN2CC(C2)N1,4.17386,2.0238,1.71732,3.706,64.01,-0.215,0.0243,0.2393,780.8963,0.133633,-379.920472,-379.914141,-379.913197,-379.950918,25.244,-1538.731761643,-1548.978983613,-1557.869531125,-1430.463868819 +gdb_46600,O=C1OCC23CC12CO3,2.9455,1.76903,1.46109,2.9781,63.73,-0.2534,-0.0069,0.2465,900.3587,0.113856,-457.734878,-457.728155,-457.72721,-457.765999,26.239,-1542.9636823391,-1552.0769955461,-1560.373292035,-1439.4673679511 +gdb_37852,C1C2C3OC4C3CN2C14,2.65517,2.6034,1.99547,1.0933,72.22,-0.2119,0.0559,0.2678,785.4109,0.152761,-401.90284,-401.897507,-401.896563,-401.932147,24.368,-1772.4236433511,-1785.0754798091,-1795.151391822,-1647.936525404 +gdb_3992,CCOCC(=NO)C,5.68512,0.81963,0.77156,1.0087,73.21,-0.2454,0.01,0.2554,1510.7112,0.161994,-402.156301,-402.146194,-402.14525,-402.192448,34.493,-1698.3022802711,-1708.845686489,-1719.515222016,-1573.607456845 +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_13010,CC1C=CC2CC12O,2.62175,2.4694,1.65835,1.2911,72.23,-0.226,0.0193,0.2453,850.9619,0.153847,-347.79895,-347.791419,-347.790475,-347.8301,29.939,-1759.683955633,-1770.9565273091,-1781.033066831,-1639.1030812111 +gdb_97642,OCC#CC(CO)C=O,2.94198,0.68879,0.5788,2.8936,75.48,-0.2511,-0.0329,0.2182,1844.4376,0.132308,-458.922234,-458.911493,-458.910549,-458.960561,35.674,-1660.1886386291,-1668.5577261621,-1678.0406421701,-1547.8431923231 +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_67734,OC12C=CC3(O)C1NC23,3.01267,1.92677,1.36012,2.2187,67.91,-0.2314,-0.0086,0.2227,910.2297,0.124463,-437.798017,-437.791008,-437.790064,-437.828735,29.521,-1570.3130345951,-1580.1354329721,-1589.025352975,-1459.826269947 +gdb_62635,CC1(O)C2C3CC1CN23,2.72779,1.84016,1.6239,2.95,76.34,-0.2349,0.0695,0.3043,936.7094,0.173227,-403.145055,-403.137648,-403.136704,-403.176176,31.115,-1924.0731158721,-1937.2006041521,-1948.462508175,-1787.353337479 +gdb_50280,O=CN1CC2CC12C#N,2.69726,1.37106,1.05361,4.1391,73.03,-0.2585,-0.0154,0.2431,1115.1342,0.112892,-416.801425,-416.793584,-416.79264,-416.83428,28.621,-1560.523266686,-1568.935024831,-1577.231948829,-1458.01088641 +gdb_10006,CC#CC(C=O)C#C,2.64605,1.26929,0.89825,2.7063,73.71,-0.2489,-0.0363,0.2126,1251.871,0.102741,-345.346259,-345.336836,-345.335892,-345.382586,31.115,-1476.301518742,-1482.8326324141,-1490.537187916,-1385.7111819571 +gdb_119592,CCCC12OC1CC=C2,4.31336,0.92753,0.84613,1.6686,83.91,-0.241,0.0064,0.2475,1457.2289,0.182175,-387.090147,-387.081277,-387.080333,-387.124119,33.743,-2038.2220230441,-2051.3206459101,-2063.175545938,-1896.9138988431 +gdb_126380,CCc1ncnn1C=O,2.18672,1.62745,1.0019,3.719,72.97,-0.2796,-0.0613,0.2183,1159.5138,0.125365,-434.11214,-434.103941,-434.102997,-434.14554,29.085,-1606.552934363,-1615.627969521,-1624.517889524,-1497.388958687 +gdb_76968,CC1C(C2CC2)N1C=O,2.76167,1.10735,0.93142,3.8034,81.77,-0.2437,0.0118,0.2555,1332.0727,0.169812,-403.131974,-403.122586,-403.121642,-403.166734,34.085,-1915.8646706431,-1927.7490635941,-1939.010967617,-1781.4283975011 +gdb_10364,C#CC1(CCC1)C#C,2.50058,2.09474,1.39121,0.8941,76.64,-0.2537,0.0315,0.2852,933.6641,0.128392,-309.385255,-309.377118,-309.376174,-309.417451,30.949,-1637.105092555,-1646.2209157981,-1655.11146331,-1530.8075779911 +gdb_13671,OC1CC1CCC#C,5.22646,0.8963,0.82178,2.0559,74.38,-0.2534,0.06,0.3133,1380.394,0.151762,-347.751218,-347.742279,-347.741335,-347.785189,32.733,-1729.731696045,-1740.1207350491,-1750.197274571,-1610.921024512 +gdb_19486,C#CC1C2CC=CC12,3.42131,1.9683,1.80884,0.8054,74.69,-0.2249,0.0158,0.2407,810.9988,0.131136,-309.431332,-309.424496,-309.423552,-309.462065,27.189,-1666.018824748,-1675.9510372,-1684.841584712,-1558.803264517 +gdb_112366,CCC1NC(=O)OC1=N,2.43625,1.37429,0.92085,3.4981,70.74,-0.2733,-0.0029,0.2703,1245.4738,0.136597,-455.21722,-455.208596,-455.207652,-455.251173,31.358,-1684.419898664,-1694.116795241,-1703.599711249,-1568.969537826 +gdb_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_133863,C1C2CC3CC4CC1C234,2.74553,2.00151,1.36002,0.4506,91.34,-0.2008,-0.0152,0.1856,995.0389,0.183006,-349.790689,-349.783068,-349.782124,-349.822503,31.336,-1986.985285685,-2000.8682948011,-2012.723194829,-1844.579020734 +gdb_6541,CC(C)(C)C1(C)CO1,2.63194,1.8273,1.57854,1.6738,77.01,-0.258,0.0784,0.3364,983.8126,0.197458,-350.198055,-350.188484,-350.18754,-350.231446,36.796,-2009.4406952501,-2022.9873595421,-2035.435883084,-1863.5241449531 +gdb_66364,CC1(OCCCO1)C#N,2.31922,1.54029,1.42103,3.2143,71.65,-0.2831,0.023,0.3061,1041.2601,0.147729,-439.106012,-439.097605,-439.096661,-439.138654,32.028,-1763.2400491361,-1773.9622954191,-1784.038207432,-1640.5896500321 +gdb_57314,CC(C)(C)C(=O)NC=O,3.00619,1.01556,0.91397,5.5825,77.77,-0.2452,-0.0279,0.2173,1370.8063,0.167629,-440.345407,-440.334755,-440.33381,-440.382027,37.78,-1913.1199462771,-1924.210540343,-1935.4718168571,-1779.5948162031 +gdb_30873,Cc1cc(c(o1)OC)N,2.39245,1.39682,0.92515,0.1989,77.77,-0.1767,0.0349,0.2116,1280.1652,0.146651,-439.103307,-439.093722,-439.092778,-439.137917,34.296,-1761.542637291,-1771.525677972,-1781.601589985,-1640.1271758991 +gdb_81928,CC1C2OC2C(=O)C1O,2.16276,1.9941,1.22802,2.941,67.82,-0.2513,-0.0407,0.2106,1014.8625,0.135257,-458.962078,-458.953907,-458.952963,-458.994886,30.916,-1685.1911072251,-1695.172892888,-1704.655808896,-1569.382438748 +gdb_29101,c1c(oc(=O)c(=O)[nH]1)N,3.13206,1.47765,1.00559,7.0343,66.19,-0.2071,-0.0522,0.1548,1074.0773,0.08976,-489.940922,-489.933106,-489.932162,-489.973427,29.0,-1375.049804047,-1381.698889411,-1388.809821399,-1285.176710049 +gdb_45949,O=C1COC(=O)C11CN1,2.32203,2.00384,1.17417,2.9222,63.38,-0.2643,-0.0636,0.2007,980.3913,0.101397,-473.84951,-473.842087,-473.841143,-473.881761,27.176,-1466.2921226831,-1474.076999337,-1481.78092733,-1369.882267432 +gdb_118838,CCC1OC1(C)CCO,3.85246,0.72008,0.66669,1.17,83.16,-0.2562,0.0792,0.3354,1785.3815,0.202578,-425.414259,-425.402994,-425.40205,-425.451616,39.833,-2104.5867473751,-2117.958964165,-2130.999856203,-1951.775755695 +gdb_91092,CC1OC2C3CC3OC12,2.90254,1.6374,1.49848,1.1249,73.75,-0.2388,0.0746,0.3135,976.885,0.160398,-422.997518,-422.990121,-422.989177,-423.029224,29.673,-1843.7632590341,-1856.0084696601,-1866.677377678,-1714.1481375391 +gdb_80531,OC1C2CC(O)C12C=O,2.29819,1.47332,1.30371,1.3777,70.1,-0.2486,-0.029,0.2196,1053.0229,0.13516,-458.939547,-458.931223,-458.930279,-458.972418,31.615,-1671.0527019461,-1680.9384787321,-1690.42139474,-1555.283566536 +gdb_908,N=C1N=COC=N1,6.1468,2.96763,2.00138,4.1255,51.09,-0.2655,-0.0496,0.2159,575.5169,0.069314,-355.514134,-355.508965,-355.508021,-355.543475,18.417,-1039.680129033,-1045.323944979,-1050.65714397,-972.96525468 +gdb_119843,CCNC1=NCC2OC12,4.57733,0.91655,0.81259,2.3614,78.77,-0.2192,0.0207,0.24,1449.8636,0.160057,-419.200529,-419.191918,-419.190973,-419.234548,32.007,-1810.279378794,-1821.762165985,-1832.430446494,-1681.75549545 +gdb_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_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_75515,C1CN=C(C(=O)C=C1)N,2.51936,1.65019,1.07726,1.9127,79.12,-0.2286,-0.0741,0.1545,1102.6306,0.138049,-418.041547,-418.033589,-418.032644,-418.074074,30.75,-1710.85936287,-1720.97480795,-1730.457096449,-1594.77019787 +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_87982,CC1(C)COC11CC1O,2.20742,1.51145,1.29004,1.5529,78.59,-0.2241,0.0632,0.2873,1126.3839,0.179818,-424.189899,-424.180228,-424.179283,-424.224194,36.818,-1964.1414480491,-1976.736808697,-1988.591081216,-1822.779985583 +gdb_65853,OC1(CCC(=O)C1)C#C,2.51787,1.28883,1.17074,2.2946,73.5,-0.2408,-0.0214,0.2194,1126.6916,0.13372,-421.82193,-421.813162,-421.812218,-421.855355,33.479,-1733.9228286561,-1743.5306189551,-1753.013534963,-1618.757356904 +gdb_82042,CC1C2CC2C11CCO1,2.65004,1.5039,1.25846,1.3863,81.77,-0.2324,0.077,0.3094,1110.1907,0.182761,-387.046892,-387.038531,-387.037587,-387.079809,32.692,-2011.0791212491,-2024.4971461961,-2036.352046224,-1869.1089750531 +gdb_69319,CC1(O)CCC2(O)CC12,2.78323,1.3285,1.25744,2.3764,77.78,-0.2504,0.0714,0.3218,1130.0608,0.18153,-424.228167,-424.219151,-424.218207,-424.260894,36.333,-1988.1549624611,-2001.161341504,-2013.016241532,-1845.8095658831 +gdb_121836,CCCCC(C)(C)CO,3.70889,0.62631,0.61728,1.3566,92.92,-0.2632,0.0718,0.335,2005.6763,0.2491,-390.703437,-390.6912,-390.690256,-390.740985,44.524,-2422.0391579121,-2438.3562744391,-2453.769150497,-2242.8621205791 +gdb_110315,CCC1C2C(C)CC12O,1.9052,1.4601,1.00036,1.2179,86.01,-0.2407,0.072,0.3128,1322.5622,0.204435,-388.263387,-388.253401,-388.252457,-388.297945,38.012,-2146.5890622901,-2160.7644906001,-2173.805382638,-1992.2776965911 +gdb_19640,O=CC12C3C4C1N4C23,5.56044,1.78754,1.65617,3.0033,63.17,-0.2366,-0.0288,0.2077,764.1658,0.095061,-361.342894,-361.336924,-361.33598,-361.373133,22.655,-1325.5857796131,-1333.3945016091,-1340.506061106,-1237.552542003 +gdb_9478,CC1(OCC1N)C#N,2.96238,1.68697,1.57231,5.2453,65.11,-0.2585,0.0089,0.2673,905.0168,0.129843,-379.908068,-379.899643,-379.898699,-379.940973,30.33,-1530.9481400071,-1539.881358131,-1548.771905643,-1424.223291814 +gdb_32802,CCNc1ccoc1O,3.30471,1.00534,0.79349,0.7362,76.14,-0.1803,0.0309,0.2112,1434.3583,0.147235,-439.098609,-439.089392,-439.088447,-439.133517,33.387,-1758.5946000091,-1768.808564002,-1778.883848506,-1637.366136299 +gdb_69184,CC12CC1C(=O)C2C#C,1.98888,1.70642,1.15659,3.4963,80.14,-0.2355,-0.0141,0.2214,1114.0491,0.133745,-384.652417,-384.643773,-384.642829,-384.685592,32.766,-1764.2277483021,-1773.9139772261,-1783.396893234,-1649.161422972 +gdb_111352,OCC1C2OC2C11CN1,2.52424,1.41776,1.07325,0.6129,71.26,-0.2478,0.0562,0.304,1143.6855,0.147122,-438.999024,-438.990663,-438.989719,-439.032228,31.579,-1696.1041162441,-1706.855227941,-1716.931139954,-1573.806377198 +gdb_126013,CC1CNC2=CC=NN12,2.96187,1.74432,1.14722,3.3804,78.34,-0.1973,0.0411,0.2384,1054.0108,0.1517,-398.152604,-398.145173,-398.144229,-398.184462,28.956,-1768.277691388,-1779.6123864551,-1789.688298468,-1645.031158734 +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_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_35110,C#CC1C=CCC2NC12,3.17173,1.39594,1.08983,1.9321,82.97,-0.2388,0.0231,0.2619,1123.9594,0.148955,-364.763053,-364.755196,-364.754252,-364.795414,31.012,-1821.3818955311,-1832.4505267821,-1842.526438795,-1699.0672137421 +gdb_44075,O=C1OC23CNC2C1C3,3.21874,1.69598,1.50647,3.6805,69.14,-0.2438,0.0034,0.2472,903.9322,0.126194,-437.804281,-437.797867,-437.796923,-437.834836,26.632,-1574.2437509711,-1584.439517203,-1593.329437206,-1463.654702356 +gdb_105015,COC1(CC1)C(O)C#N,2.05964,1.47864,1.10146,3.6165,72.18,-0.2676,0.0089,0.2765,1169.2735,0.145046,-439.05954,-439.049749,-439.048805,-439.094613,35.122,-1734.0784508881,-1743.9322247151,-1754.008136728,-1612.9535261631 +gdb_59772,CC(C)C1CCOC=N1,3.16674,1.08337,0.99874,1.9805,83.28,-0.245,0.0246,0.2695,1318.4245,0.195192,-404.373936,-404.364717,-404.363773,-404.407924,34.867,-2067.3553833871,-2081.1229308471,-2093.57082688,-1919.0637115251 +gdb_101613,CCC(C)OC(C)(C)C,2.06637,1.14639,0.90845,0.9857,92.73,-0.241,0.0752,0.3162,1507.0235,0.24771,-390.707846,-390.695809,-390.694865,-390.744568,45.125,-2424.8058450931,-2441.2484634201,-2456.661339478,-2245.1104853261 +gdb_120059,OCCC1C2C3C1CN23,4.98113,0.86969,0.82418,2.4441,78.11,-0.2353,0.0759,0.3112,1424.3465,0.171688,-403.067992,-403.059736,-403.058792,-403.101394,31.482,-1875.7153898051,-1888.3101229441,-1899.572026967,-1740.4269594411 +gdb_131134,OC(C=O)C1=NOC=N1,3.95345,1.09985,0.97586,3.1047,59.64,-0.2836,-0.0566,0.227,1149.7746,0.088517,-489.877455,-489.869809,-489.868865,-489.91075,26.776,-1335.2236903441,-1341.979452238,-1349.090384226,-1245.8463284561 +gdb_48484,O=CC1(CCCO1)C#N,2.08832,1.63362,1.19769,4.0179,69.7,-0.2695,-0.0579,0.2116,1073.4342,0.123681,-437.905956,-437.897479,-437.896535,-437.939971,30.151,-1638.0457285461,-1646.946943711,-1655.836863714,-1529.6278610711 +gdb_125527,CC1=NN2C3CC3C2=C1,4.98854,1.27444,1.1529,2.4792,80.12,-0.2286,0.0039,0.2325,1091.29,0.137786,-380.828898,-380.821688,-380.820744,-380.860572,28.115,-1714.096054292,-1724.681503613,-1734.164419621,-1597.727647787 +gdb_44823,O=C1CC2NC12CC#N,3.50439,1.19212,0.9857,1.2823,70.11,-0.2535,-0.0332,0.2203,1152.3427,0.112223,-416.790666,-416.782617,-416.781673,-416.824032,29.237,-1553.771897355,-1562.0531336281,-1570.350057626,-1451.580174178 +gdb_79182,CC1C2C3CC(C23)C1C,2.4304,1.77137,1.40744,0.3014,87.21,-0.2474,0.0809,0.3283,1061.2292,0.208106,-351.142045,-351.133994,-351.13305,-351.173919,33.428,-2207.121717975,-2222.5120037091,-2235.552895747,-2051.3821417921 +gdb_38546,C1C2C3N=C4OC1C4C23,3.12126,2.32028,1.94917,3.6237,69.65,-0.2277,-0.0211,0.2066,763.5215,0.12769,-400.695008,-400.689538,-400.688594,-400.724434,24.179,-1642.349812777,-1653.1385750141,-1662.028495017,-1531.308330173 +gdb_2641,C(C=O)OCC=O,19.97251,0.87279,0.84511,0.4809,52.1,-0.2633,-0.0414,0.2219,1227.0498,0.097123,-381.584942,-381.576709,-381.575764,-381.619217,25.501,-1256.5735948111,-1262.961008922,-1270.072568419,-1173.310680619 +gdb_84184,CC1C=C(NC1=O)C#N,3.55148,1.12064,0.89085,2.3058,75.44,-0.2451,-0.0603,0.1848,1241.0567,0.112862,-416.871496,-416.863174,-416.86223,-416.904681,30.273,-1604.493449825,-1612.6033761411,-1620.9003001391,-1502.188147519 +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_77281,CC1C(CC=O)N1C=O,2.39075,1.14051,0.91414,4.7172,74.59,-0.2535,-0.0382,0.2154,1310.6648,0.144595,-439.08674,-439.076977,-439.076033,-439.122687,33.498,-1751.1466956881,-1761.0180397671,-1771.09395178,-1630.570213829 +gdb_37956,C1CN=C2OC3C(O1)C23,3.06349,2.03773,1.54392,3.9397,68.17,-0.237,-0.0104,0.2266,860.7675,0.125972,-437.802904,-437.796492,-437.795548,-437.833388,26.301,-1573.3796710781,-1583.576692328,-1592.466612331,-1462.746069324 +gdb_116237,COC1CCOC1=NC,2.04949,1.57471,1.01115,1.6065,78.65,-0.2389,0.0196,0.2585,1243.9817,0.170362,-440.291078,-440.281397,-440.280453,-440.326659,33.901,-1879.0280098161,-1890.727915121,-1901.989819144,-1744.850897891 +gdb_89071,OC1CC1CCN1CC1,4.62446,0.65387,0.61662,1.654,83.96,-0.2275,0.0817,0.3092,1854.4182,0.19335,-404.292599,-404.282908,-404.281963,-404.328186,35.867,-2016.3156838541,-2029.7870470661,-2042.23431559,-1869.0273988831 +gdb_53018,CC#CC12CC3C(C1)C23,4.65019,0.93153,0.88705,0.3692,90.24,-0.232,0.0459,0.2779,1395.3715,0.159436,-348.684232,-348.675899,-348.674955,-348.718386,31.595,-1920.5251799861,-1932.1842972061,-1942.853205224,-1792.9582478671 +gdb_62761,CC1(C)C2NC(=O)OC12,3.66935,1.24086,1.19983,4.8385,71.63,-0.2452,0.0499,0.2951,1103.9515,0.147627,-439.124838,-439.116399,-439.115455,-439.15757,32.114,-1775.0535335701,-1785.7556995651,-1795.8316115781,-1652.4596102761 +gdb_14987,CCC1OCCC=C1,4.22475,1.44793,1.16097,1.042,77.51,-0.242,0.0231,0.265,1088.3737,0.178016,-349.019068,-349.011014,-349.01007,-349.051514,30.571,-1897.467361781,-1910.188851738,-1921.45138327,-1764.328777251 +gdb_96392,CC1CCOCC1C#N,2.03359,1.64894,1.1792,4.5113,78.62,-0.2655,0.0348,0.3003,1136.4379,0.172548,-403.179571,-403.170988,-403.170043,-403.212594,32.735,-1945.7322165161,-1958.1217542121,-1969.383030726,-1810.2059602411 +gdb_23679,c1cnc(nc1O)F,3.94616,1.99133,1.32347,2.5468,54.52,-0.2693,-0.0392,0.2301,808.5883,0.074216,-438.759329,-438.753602,-438.752658,-438.78931,21.676,-1205.062636019,-1211.245482196,-1217.171049683,-1129.761556019 +gdb_128378,CNc1c(=O)ncon1,2.79891,1.58463,1.01823,2.4547,68.07,-0.2448,-0.0616,0.1832,1091.1279,0.101359,-470.007121,-469.999053,-469.998109,-470.040532,28.381,-1404.319333843,-1411.698839683,-1419.402767676,-1308.277198866 +gdb_38995,C1N2CC3OCOCC123,3.09317,1.75391,1.29904,2.6891,71.3,-0.2359,0.0831,0.319,977.8657,0.150033,-439.031019,-439.024112,-439.023168,-439.062181,27.871,-1716.1812666991,-1727.844776482,-1737.920688495,-1592.602154275 +gdb_8398,[O-]C(=O)C12CC(C1)[NH2+]2,4.0613,1.76099,1.52975,10.2244,62.82,-0.1945,0.0211,0.2156,840.9219,0.12019,-399.729422,-399.722518,-399.721574,-399.761419,25.651,-1431.1171056881,-1440.116212257,-1448.413763764,-1330.560043456 +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_81521,OC1C2CC1C2(O)C#N,3.7276,1.27589,1.07568,3.9729,69.68,-0.274,0.0163,0.2903,1088.0718,0.123822,-437.833914,-437.825844,-437.8249,-437.866098,31.248,-1592.8387251681,-1601.9953364961,-1610.885256499,-1483.2718887141 +gdb_38876,C1C2CCC3OC2OC13,2.72792,2.1297,1.9099,2.1207,71.45,-0.2511,0.0841,0.3353,841.3244,0.164899,-423.039306,-423.033514,-423.03257,-423.069056,25.922,-1869.9856051261,-1883.2379676971,-1893.9068757151,-1739.143076027 +gdb_64059,CC1(CC=CCC=C1)C,2.50961,1.40437,1.13892,0.2059,93.06,-0.2321,0.0234,0.2555,1217.8217,0.206116,-351.170099,-351.160809,-351.159865,-351.203956,36.501,-2224.725855461,-2239.3386575441,-2252.379549582,-2070.2306296251 +gdb_1697,CC1(CCC1)C#C,4.39611,2.08442,1.84681,0.7015,70.01,-0.253,0.0529,0.3059,773.3296,0.147293,-272.5445,-272.537007,-272.536062,-272.575493,28.617,-1640.538194294,-1650.9460585681,-1660.429602085,-1529.241943036 +gdb_78484,CC1C2C3OCCC3N12,2.63962,1.68997,1.55461,1.0017,77.18,-0.2261,0.0642,0.2903,981.9752,0.173302,-403.094355,-403.086825,-403.085881,-403.126007,30.299,-1892.2584095721,-1905.308714245,-1916.570618268,-1755.871838458 +gdb_80553,CC1C2CC(C)C=CC12,2.76504,1.26274,1.14521,0.261,91.23,-0.2259,0.022,0.2479,1237.8041,0.207413,-351.164927,-351.156152,-351.155208,-351.197969,35.034,-2221.480378913,-2236.4163481311,-2249.457240169,-2066.4737332421 +gdb_130927,c1c(ncnn1)CC=O,4.62615,0.96812,0.86895,1.9668,71.4,-0.2465,-0.0841,0.1625,1263.9843,0.101139,-432.881124,-432.873516,-432.872572,-432.914664,26.579,-1461.930935133,-1469.599722622,-1477.303650615,-1366.2257724891 +gdb_31776,Cn1c(cnc1O)CO,3.33493,1.20492,0.89506,3.8024,71.1,-0.1922,0.0529,0.2451,1244.7596,0.13583,-455.174842,-455.165369,-455.164425,-455.210515,32.863,-1657.8273222621,-1666.991463698,-1676.474379706,-1543.456276904 +gdb_59679,CC(C)C1CNC1C#N,2.07809,1.44916,0.94877,4.4523,82.83,-0.2478,0.0152,0.263,1290.0118,0.182587,-383.265723,-383.256044,-383.2551,-383.300416,35.651,-1987.522433389,-2000.112773965,-2011.967673993,-1846.306553011 +gdb_117641,CCOC(C)(C)C(=O)C,2.45829,1.08277,0.91336,2.649,82.64,-0.239,-0.0097,0.2293,1427.4795,0.200511,-425.451755,-425.440059,-425.439114,-425.49055,41.432,-2128.1158248391,-2141.2175852501,-2154.257849779,-1976.2071911011 +gdb_12842,OC12COC1C=CC2,2.96148,2.48831,1.79285,2.6444,64.49,-0.2425,0.0083,0.2508,776.3086,0.131075,-383.724086,-383.717228,-383.716284,-383.755018,26.6,-1576.372889008,-1586.290041244,-1595.180588756,-1468.770155724 +gdb_3025,C#CC#CC1CN1,15.14071,1.04619,1.04002,1.1151,74.59,-0.235,-0.0246,0.2103,1073.5113,0.089455,-286.154755,-286.147821,-286.146877,-286.185722,24.778,-1248.0507675731,-1254.3660181491,-1260.88520915,-1169.857498592 +gdb_17319,CC1N2C3CC3C12C,2.70648,2.44129,1.67782,1.5026,74.82,-0.2096,0.0705,0.2801,869.44,0.164999,-327.836257,-327.828503,-327.827559,-327.867734,30.506,-1770.823495401,-1782.844685314,-1793.514220841,-1643.710252289 +gdb_60655,[NH3+]C(C1CCC1)C([O-])=O,2.69745,1.1962,0.99183,4.8846,74.59,-0.2495,0.0162,0.2657,1261.5529,0.172208,-440.307942,-440.298946,-440.298002,-440.34241,33.601,-1889.6103215921,-1901.7400705621,-1913.0019745851,-1754.7347921501 +gdb_78465,OC1C2C1C1CC2C=C1,3.37806,1.44584,1.42446,1.3054,77.97,-0.2352,0.0166,0.2518,997.237,0.162017,-385.862094,-385.855267,-385.854323,-385.892784,29.331,-1895.4593329811,-1908.0628512461,-1918.731759264,-1765.4626860141 +gdb_24147,c1c(nco1)CC2CC2,5.15313,0.8974,0.79862,1.3938,76.5,-0.2376,0.0087,0.2463,1415.2704,0.149241,-401.967361,-401.959461,-401.958517,-402.000911,29.449,-1812.91115154,-1823.9521723951,-1834.028084408,-1691.08655428 +gdb_126937,CCNc1nc(no1)C,6.47026,0.80259,0.72766,3.1185,77.05,-0.2265,0.0176,0.2441,1582.21,0.147619,-435.288931,-435.279672,-435.278728,-435.323795,32.72,-1717.148258068,-1727.335239174,-1737.411151187,-1595.531993796 +gdb_69020,CC12OC1(CC2=O)C#N,2.99269,1.35296,1.10658,1.4066,68.7,-0.2679,-0.0558,0.2121,1074.0392,0.098466,-436.676579,-436.668319,-436.667375,-436.709627,29.842,-1494.4522165671,-1501.712495697,-1509.41642369,-1398.798509661 +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_98591,CNC(=O)C1C(C)C1O,2.94873,1.03875,0.98721,4.5531,78.54,-0.2315,0.0179,0.2494,1335.4246,0.169984,-440.309478,-440.299485,-440.29854,-440.344834,36.055,-1890.5741754161,-1902.078297913,-1913.339574427,-1756.255873966 +gdb_99554,CNC(C#N)C(O)C#N,2.14106,1.19684,0.9479,2.5112,70.15,-0.2749,-0.004,0.2709,1271.0318,0.123379,-434.064955,-434.055104,-434.05416,-434.100765,33.723,-1576.943922198,-1584.982312488,-1593.8722324911,-1469.292243212 +gdb_77758,CC1C2C(=O)C1C2(C)C,2.42125,1.62381,1.12818,3.0555,83.45,-0.2361,0.0157,0.2519,1158.3656,0.180717,-387.065974,-387.056748,-387.055804,-387.099141,35.819,-2023.053247987,-2035.9284776491,-2047.783377677,-1881.239979041 +gdb_102485,COC(=O)C(CO)CO,2.29196,1.07251,0.85476,2.1117,68.61,-0.2593,0.0138,0.2731,1409.2949,0.15638,-497.316883,-497.305884,-497.30494,-497.354254,36.987,-1770.8159652931,-1780.7996334831,-1791.468541501,-1644.2436349391 +gdb_6049,CC(O)C(C)(C)CO,2.90514,1.45281,1.25767,2.6431,74.09,-0.2606,0.0669,0.3275,1093.7683,0.196959,-387.339337,-387.328759,-387.327815,-387.373875,39.044,-1961.4205690251,-1974.334704245,-1986.783227787,-1815.967747879 +gdb_91322,CC1CC2OC(C)(C)C12,2.49968,1.45975,1.19351,1.6417,85.14,-0.2337,0.075,0.3087,1184.3702,0.204597,-388.270126,-388.260772,-388.259828,-388.30372,36.67,-2150.8178454411,-2165.389859439,-2178.430751477,-1995.901561066 +gdb_69885,OC12CC1C1NC21C#C,2.78954,1.6433,1.19863,0.5705,76.78,-0.2092,0.0252,0.2344,1024.2846,0.12248,-400.619535,-400.611575,-400.610631,-400.651528,31.847,-1594.98982602,-1604.216090847,-1613.10601085,-1485.5591590191 +gdb_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_5980,CCOC(C)(C)C=O,3.72119,1.1472,1.09814,2.7456,72.0,-0.2508,-0.0248,0.226,1200.8006,0.172311,-386.151416,-386.141053,-386.140109,-386.189349,35.838,-1843.84107015,-1855.113014317,-1866.375545849,-1713.889603831 +gdb_48248,O=CC(CC#C)C1CC1,2.51365,1.0637,0.80837,2.7752,82.21,-0.245,-0.0219,0.223,1427.6278,0.156073,-385.849995,-385.840114,-385.83917,-385.885958,35.285,-1887.86710159,-1898.5542073691,-1909.223115387,-1761.17930958 +gdb_120644,COC1(C)CC1CCO,3.05706,0.79397,0.71212,2.1141,83.34,-0.2447,0.083,0.3277,1694.9322,0.202679,-425.399712,-425.388635,-425.387691,-425.43631,39.722,-2095.4583739521,-2108.9485624341,-2121.989454472,-1942.171102941 +gdb_100248,COC(C)(CC#N)C=O,2.00989,1.30312,1.09883,4.1582,72.53,-0.2589,-0.0492,0.2097,1215.4177,0.143381,-439.096201,-439.085763,-439.084819,-439.132302,35.981,-1757.0835583371,-1766.531333841,-1776.607245854,-1636.6037128641 +gdb_41592,C1CN2C1C1OCCC21,2.79438,1.7519,1.6269,1.0103,76.31,-0.2088,0.0765,0.2853,943.8586,0.174612,-403.101585,-403.094677,-403.093733,-403.132736,28.422,-1896.795299642,-1910.235914913,-1921.497818936,-1760.094346519 +gdb_17872,O=C1C2CC1CCC2,3.10723,2.07039,1.92505,2.9895,70.57,-0.2293,-0.0073,0.222,813.1604,0.156825,-347.824114,-347.817492,-347.816548,-347.854678,26.505,-1775.474592109,-1787.317569466,-1797.394108988,-1654.525997413 +gdb_37607,C1N2C3C4=CCCC13C24,2.80201,1.99656,1.47284,2.0664,82.7,-0.1997,-0.0294,0.1702,920.5644,0.149062,-364.700956,-364.69389,-364.692946,-364.731768,29.5,-1782.415469158,-1793.9804600281,-1804.056372041,-1659.128775928 +gdb_58074,CC(N)C(O)(C#N)C#N,1.81241,1.73674,1.12905,5.841,69.47,-0.2937,-0.025,0.2686,1113.7883,0.122759,-434.073407,-434.063801,-434.062857,-434.107541,34.773,-1582.247628266,-1590.439758261,-1599.329678264,-1473.544244196 +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_95130,OC1CCC2OC12C=O,2.40008,1.59398,1.20757,3.5831,68.61,-0.2555,-0.0386,0.2169,1058.1349,0.13531,-458.963385,-458.955216,-458.954272,-458.996274,30.651,-1686.0112614881,-1695.9943021691,-1705.4772181771,-1570.25342124 +gdb_85330,OC1CC(=O)C2OCC12,2.45231,1.7117,1.16743,3.4413,67.52,-0.2353,-0.034,0.2013,1037.8338,0.136447,-458.959998,-458.952182,-458.951237,-458.99258,29.598,-1683.8858885051,-1694.090439863,-1703.572728362,-1567.935402994 +gdb_66485,CC12C3N1C1CC3(C)C21,3.00402,1.7191,1.39041,1.8209,82.27,-0.2184,0.0828,0.3013,1016.5216,0.171195,-365.94187,-365.934176,-365.933232,-365.973403,31.372,-1933.24855247,-1946.196573176,-1957.458477199,-1797.043331457 +gdb_37025,C1C23CCC12C=CCO3,2.78215,1.81348,1.52021,1.2826,79.95,-0.2253,0.0115,0.2367,955.4243,0.161171,-385.856014,-385.848833,-385.847889,-385.887279,29.527,-1891.6440782611,-1904.0254583401,-1914.694366358,-1762.0082489691 +gdb_36026,C#CCC1(CC#N)CN1,1.92133,1.59589,1.0318,4.7565,76.95,-0.2626,0.0219,0.2844,1178.7166,0.134522,-380.820537,-380.811278,-380.810334,-380.855517,33.509,-1708.8494515431,-1718.1491349231,-1727.632050931,-1594.5555897921 +gdb_47813,O=C1COCCC2NC12,2.10819,1.96224,1.15901,4.4246,72.15,-0.2324,-0.0298,0.2026,1058.7623,0.149087,-439.062743,-439.054944,-439.054,-439.095437,29.86,-1736.0883622151,-1747.19213397,-1757.268045983,-1613.470593579 +gdb_67043,CC12C3OC1(C)COC23,2.13032,2.0569,1.59605,2.4793,73.85,-0.2119,0.076,0.2879,963.3985,0.158448,-422.989073,-422.980979,-422.980035,-423.021136,31.735,-1838.4639455291,-1850.271782382,-1860.9406904,-1709.072844747 +gdb_64943,CC1(CO1)C#CCC#C,3.93593,0.67025,0.63991,1.5395,83.64,-0.2534,0.022,0.2754,1774.7271,0.132062,-384.603823,-384.59393,-384.592986,-384.640687,35.045,-1733.734575956,-1742.637046139,-1752.119962147,-1620.983131327 +gdb_32083,CCc1cccc(c1)N,2.93757,1.14919,0.88616,1.497,91.62,-0.1968,0.0101,0.2069,1363.7091,0.17291,-366.090998,-366.082214,-366.08127,-366.124844,33.97,-2026.8277146221,-2039.0917505181,-2050.353654541,-1892.0739219261 +gdb_111579,CCC1C2OC3CN1C23,3.24178,1.43861,1.31764,0.4666,77.56,-0.2099,0.0687,0.2786,1063.0502,0.172124,-403.076213,-403.068591,-403.067647,-403.108398,30.211,-1880.8741412941,-1893.8667151391,-1905.128619162,-1744.8220324771 +gdb_18892,CC12OC3C4C3C1C24,4.4705,2.39785,2.04566,1.1402,65.77,-0.2297,0.0874,0.3172,711.5714,0.131611,-346.550837,-346.544938,-346.543993,-346.580387,24.667,-1604.33343503,-1614.852995906,-1623.742915909,-1496.11950798 +gdb_60664,CC([NH+]=C(C)N)C([O-])=O,2.99565,0.97526,0.81423,7.2138,75.39,-0.2407,0.0084,0.2491,1434.5452,0.157512,-456.402162,-456.391922,-456.390978,-456.437719,36.78,-1800.130048228,-1810.5899957491,-1821.2589037671,-1672.315250054 +gdb_52656,CC#CC(C)C(O)C#C,3.46789,0.82241,0.68784,1.2068,87.51,-0.2423,0.0279,0.2702,1643.9026,0.154669,-385.829285,-385.818016,-385.817072,-385.867095,39.119,-1874.8713902001,-1884.6875134871,-1895.356421505,-1749.3426073131 +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_47462,C#CCN1CCCC1=O,2.78377,1.21985,0.96266,3.5113,78.39,-0.2424,0.0252,0.2676,1248.7053,0.148056,-401.962408,-401.953641,-401.952697,-401.996556,32.084,-1809.803099463,-1820.3000700151,-1830.375982028,-1688.353752585 +gdb_77598,CC12CC=CC1(C)C2O,2.24841,1.63333,1.34342,1.35,83.61,-0.2218,0.0235,0.2453,1089.4192,0.18142,-387.092737,-387.08347,-387.082526,-387.12585,35.968,-2039.8472713541,-2052.6967731471,-2064.551673175,-1898.0001169221 +gdb_69740,CC12OC1C1C=CCC21,3.35772,1.55784,1.34018,1.7045,79.41,-0.2347,0.0284,0.2631,1017.5933,0.159977,-385.868579,-385.86108,-385.860135,-385.900175,30.175,-1899.5287288461,-1911.710561063,-1922.378841572,-1770.100605033 +gdb_56556,CC(C(O)C#C)C(C)=O,2.72704,1.08957,0.91573,3.512,78.29,-0.2427,-0.0154,0.2273,1331.6467,0.154466,-423.010029,-422.999211,-422.998267,-423.046191,38.527,-1851.614024133,-1861.71252647,-1872.381434488,-1724.7950827421 +gdb_112253,CCC1C(CO)NC1=O,2.5019,1.11825,0.83834,4.0166,76.32,-0.2426,0.0372,0.2798,1400.4013,0.169945,-440.306924,-440.29693,-440.295986,-440.342454,35.7,-1888.9715174301,-1900.475012418,-1911.7369164411,-1754.762402546 +gdb_104730,CCC1(CC)CC1(C)O,1.92686,1.36727,1.02557,1.3196,89.27,-0.2437,0.0711,0.3147,1355.4871,0.225998,-389.488937,-389.47767,-389.476726,-389.524868,42.368,-2287.7810973261,-2302.9297920951,-2317.156676143,-2120.9603397121 +gdb_21567,NC1=CC(=O)N=NO1,2.24651,1.29654,0.84965,4.4038,53.57,-0.2537,-0.0484,0.2053,1222.6097,0.066356,-430.798123,-430.787697,-430.786753,-430.839147,30.577,-1177.361878723,-1180.5954326,-1186.521000087,-1108.59504994 +gdb_80109,CN1C2C=CCC12C#N,2.71595,1.50659,1.26394,5.0261,78.43,-0.2509,-0.017,0.2339,1044.442,0.136517,-380.861421,-380.853506,-380.852562,-380.893605,30.379,-1734.504529499,-1744.647584975,-1754.130500983,-1618.456152584 +gdb_92396,CN1CC2CCC12C#N,2.20869,1.74341,1.25286,3.5492,80.76,-0.2272,0.0125,0.2397,1076.3764,0.159737,-382.0453,-382.036814,-382.03587,-382.078271,32.047,-1849.547636996,-1861.1094903211,-1871.778398339,-1720.622147892 +gdb_43077,O=C1C2OC3C=CC2C13,4.01481,1.63338,1.5367,3.0775,68.8,-0.2268,-0.0228,0.204,865.5829,0.114624,-420.60643,-420.600406,-420.599461,-420.636631,25.114,-1599.03725907,-1608.589828577,-1616.886125066,-1495.219660074 +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_106752,CNC12CC1(O)CC2=O,2.04266,1.67563,1.10498,4.3649,73.85,-0.2158,-0.0072,0.2086,1140.8124,0.14547,-439.05319,-439.04392,-439.042975,-439.087446,34.25,-1730.093768738,-1740.2744747541,-1750.349759258,-1608.45616916 +gdb_58080,CC(O)C(O)(C#C)C#C,1.86966,1.46002,1.28779,1.8147,76.22,-0.2656,0.0048,0.2703,1129.0673,0.130249,-421.742902,-421.732414,-421.73147,-421.777634,38.808,-1684.3320474041,-1692.8605222231,-1702.343438231,-1569.986729915 +gdb_51534,O=CCC1CC(C1)C=O,4.33562,0.72217,0.66855,3.6533,77.89,-0.2517,-0.0332,0.2185,1642.5162,0.156931,-423.032522,-423.023074,-423.02213,-423.068874,32.88,-1865.72858407,-1876.6867737371,-1887.355681755,-1739.028869389 +gdb_50771,C1CN(CCOC1)C=O,2.5874,1.36894,1.05623,3.3606,76.44,-0.2399,0.0267,0.2666,1180.4353,0.17333,-440.310981,-440.302586,-440.301642,-440.344479,31.585,-1891.5173214431,-1904.024203322,-1915.286107345,-1756.033108271 +gdb_62834,CC1(C)C2OC11CNC21,2.5765,1.78882,1.46344,1.5693,80.08,-0.2243,0.038,0.2622,997.3167,0.169207,-402.975768,-402.967518,-402.966574,-403.007722,33.582,-1817.8439997891,-1830.442497982,-1841.704402005,-1681.646936393 +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_47547,O=C1CC2CN2CCO1,2.86435,1.50954,1.07464,3.9604,72.47,-0.2449,0.0072,0.2521,1102.3949,0.149422,-439.084368,-439.076698,-439.075754,-439.116823,29.493,-1749.65824434,-1760.8429647561,-1770.918876769,-1626.890501053 +gdb_58190,CC(O)C(O)C(C)(C)O,2.25396,1.25094,1.00335,1.9025,77.74,-0.2459,0.0594,0.3052,1317.9471,0.201784,-462.568145,-462.556903,-462.555959,-462.603704,42.566,-2064.4757445861,-2077.861766574,-2090.902658612,-1910.280468052 +gdb_49150,O=CC1=NC2(CC2)CN1,4.68461,1.03488,0.91666,2.6867,80.28,-0.2192,-0.0669,0.1523,1261.4819,0.136673,-418.016972,-418.008989,-418.008045,-418.049715,30.125,-1695.4383291951,-1705.5380865501,-1715.021002558,-1579.484706139 +gdb_111768,COC1C2COC12CO,2.42926,1.31746,1.00668,1.8607,72.18,-0.2346,0.0664,0.301,1238.9254,0.157429,-460.090922,-460.081605,-460.080661,-460.125498,33.623,-1765.6992569071,-1776.739022744,-1787.407930762,-1637.6290625701 +gdb_29147,Cc1c(=O)[nH]cc(n1)O,3.03004,1.4418,0.98279,2.15,74.39,-0.2048,-0.0567,0.1481,1127.844,0.113395,-454.01649,-454.008568,-454.007624,-454.048853,30.03,-1558.802637008,-1567.162939415,-1575.459863413,-1455.725498632 +gdb_10964,OCC1CC2(O)CC12,5.08668,1.24811,1.13124,2.0631,67.9,-0.2472,0.078,0.3252,1068.4546,0.153116,-384.896571,-384.888411,-384.887467,-384.928912,30.956,-1684.2661589591,-1695.143399965,-1705.219939487,-1564.176624084 +gdb_93552,CC1OCC(=O)NC=C1,3.24611,1.26767,0.973,3.3821,77.19,-0.2233,-0.0116,0.2117,1207.6868,0.148786,-439.120978,-439.112645,-439.1117,-439.154165,31.575,-1772.6313488301,-1783.4000307791,-1793.475315283,-1650.322942131 +gdb_116752,CCN=COC(=O)NC,5.61619,0.64295,0.58318,1.563,79.14,-0.2496,0.0135,0.2631,1922.475,0.157313,-456.389187,-456.378599,-456.377655,-456.426221,35.901,-1791.988118953,-1802.229693342,-1812.89860136,-1665.100151572 +gdb_91166,CC1CC2C=CC1C2O,2.32946,1.74721,1.45078,1.5312,81.42,-0.2396,0.0187,0.2583,1028.4091,0.184827,-387.101547,-387.093651,-387.092707,-387.13327,32.626,-2045.375625644,-2059.0854422761,-2070.940342304,-1902.6562337021 +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_83736,CC1C2N1CCC21CC1,2.87433,1.33832,1.07925,1.3804,86.55,-0.2216,0.0891,0.3106,1224.5303,0.19555,-367.19061,-367.182218,-367.181273,-367.223208,33.587,-2088.992521216,-2103.279646128,-2115.726914652,-1940.084635516 +gdb_56190,CC(=O)CCC1COC1,4.66227,0.64593,0.6019,3.0499,79.22,-0.2445,-0.0135,0.231,1860.345,0.180253,-424.22748,-424.217266,-424.216322,-424.265251,35.053,-1987.7238637781,-1999.978487039,-2011.833387067,-1848.543622596 +gdb_111247,OCC1C2CC1CCC2,3.07793,1.17256,1.07092,1.2358,84.67,-0.259,0.0783,0.3373,1255.0949,0.208776,-388.286592,-388.27813,-388.277186,-388.319529,33.653,-2161.150408635,-2176.2821606611,-2189.323052699,-2005.8218508471 +gdb_66281,OC1(CCNC1=O)C#C,2.06396,1.6672,1.42157,3.7432,70.53,-0.2498,0.007,0.2568,1012.0366,0.124043,-437.891591,-437.883105,-437.88216,-437.92448,32.177,-1629.0315617611,-1637.927129345,-1646.816421839,-1519.9071191521 +gdb_133592,FC(F)(F)C1NC2CC12,3.15897,1.28638,1.19108,3.1495,57.18,-0.2299,0.0655,0.2954,1035.7587,0.110092,-548.264527,-548.257033,-548.256088,-548.297112,28.484,-1436.3542958021,-1444.983172061,-1453.27946855,-1333.730218924 +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_72914,OC12CCC1C1OC1C2,2.66285,1.81492,1.42805,1.1706,73.38,-0.2542,0.0753,0.3295,965.8743,0.160252,-423.007373,-422.999892,-422.998948,-423.038903,30.558,-1849.947360229,-1862.1398600991,-1872.808768117,-1720.2217971501 +gdb_84699,OC1C=CC2COC1C2,2.81447,1.66732,1.41283,2.7019,75.17,-0.2402,0.0046,0.2449,983.1758,0.162362,-423.038606,-423.03131,-423.030366,-423.069983,29.749,-1869.5463488261,-1881.8549378611,-1892.523845879,-1739.7247768701 +gdb_69609,CC12CC1C1(NC21)C#C,3.4907,1.19857,1.1522,1.4305,84.69,-0.205,0.0265,0.2316,1152.9028,0.146013,-364.698601,-364.690308,-364.689364,-364.730944,33.112,-1780.937685463,-1791.7327227901,-1801.808634803,-1658.6117085121 +gdb_25047,N=C1OC=C(N=C1)C#C,5.75605,1.06552,0.89908,2.3937,81.53,-0.2293,-0.0773,0.152,1195.894,0.089184,-415.590216,-415.582797,-415.581853,-415.62231,27.948,-1428.330338219,-1435.229799674,-1442.340731662,-1338.711385366 +gdb_63468,CC1(O)CC1(C)C1CC1,2.61428,1.31614,1.04713,1.2466,86.08,-0.2406,0.0759,0.3165,1265.3561,0.2032,-388.265426,-388.255215,-388.254271,-388.29997,39.313,-2147.868553141,-2161.9027919261,-2174.943683964,-1993.548402316 +gdb_60416,CC(O)CCC1CCO1,4.04354,0.66378,0.65543,1.126,82.84,-0.2416,0.0771,0.3187,1844.2963,0.204413,-425.412681,-425.402323,-425.401379,-425.449232,37.398,-2103.5965381731,-2117.5379056261,-2130.578797664,-1950.279774239 +gdb_68941,CC12CC1(C=O)C1CC21,2.55333,1.60446,1.34338,2.9961,80.69,-0.2414,-0.0232,0.2181,1037.9469,0.158592,-385.866519,-385.85827,-385.857326,-385.899008,32.017,-1898.236060306,-1909.9472607731,-1920.616168791,-1769.36830203 +gdb_61753,CC(OC=N)C(=O)C=O,3.04519,1.00112,0.85592,2.7865,69.03,-0.2573,-0.112,0.1453,1342.5904,0.120324,-475.029283,-475.019463,-475.018519,-475.065088,33.176,-1578.7586782261,-1586.816521295,-1595.7064412981,-1471.208028189 +gdb_54271,C1CCC(C1)(C(=O)N)O,2.84734,1.2713,1.13584,3.0195,74.62,-0.2401,0.0375,0.2776,1169.3361,0.171141,-440.340601,-440.331091,-440.330146,-440.375805,35.446,-1910.104138023,-1921.9113473671,-1933.172623881,-1775.690455205 +gdb_115769,CCC1OCC1CC=O,3.30068,0.82144,0.69847,1.3038,80.12,-0.2492,-0.0268,0.2224,1630.7499,0.18039,-424.21903,-424.208944,-424.208,-424.255892,35.014,-1982.421412728,-1994.756357141,-2006.611257169,-1842.670765865 +gdb_31542,CNc1cc(c([nH]1)N)O,3.2574,1.06309,0.85063,1.4181,77.02,-0.1675,0.0575,0.2251,1363.5469,0.147938,-435.276628,-435.266656,-435.265711,-435.311948,35.744,-1709.4280148411,-1719.1675820301,-1729.242866534,-1588.097894673 +gdb_51526,C#CC1CN(C1)CC=O,5.38428,0.69556,0.66754,2.4352,80.47,-0.2356,-0.0284,0.2072,1650.1201,0.145099,-401.890653,-401.881388,-401.880443,-401.925781,33.182,-1764.776191168,-1774.960662238,-1785.035946742,-1643.94180311 +gdb_75353,CC1=CCC2CC3C2C13,2.72436,1.72485,1.31744,0.3547,87.43,-0.2152,0.0309,0.2462,1055.7483,0.1852,-349.950416,-349.942941,-349.941997,-349.981864,31.061,-2087.2154157281,-2101.1900411581,-2113.044941186,-1944.579482483 +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_112307,COC1CC(=O)C2OC12,3.18696,1.24917,0.98097,2.8763,68.97,-0.2475,-0.0332,0.2143,1190.6629,0.134936,-458.953403,-458.945193,-458.944249,-458.986646,30.206,-1679.7474666501,-1689.7047794621,-1699.1876954701,-1564.211764588 +gdb_70282,OC12CC1CC(C2)C=O,3.749,1.01697,0.91231,2.5531,76.24,-0.2485,-0.0213,0.2271,1291.6833,0.158995,-423.033858,-423.025413,-423.024469,-423.067146,32.451,-1866.5669360941,-1878.1545172881,-1888.823425306,-1737.9445338371 +gdb_25097,N=C1C=NC(=O)OC=N1,3.09526,1.58487,1.21351,2.8657,65.21,-0.2895,-0.0925,0.1971,960.0123,0.078464,-468.830586,-468.823574,-468.82263,-468.862696,25.326,-1293.884652442,-1300.149702298,-1306.667638281,-1210.397090028 +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_64223,CC1(C)CCC1CC#N,2.96549,0.96552,0.89116,4.2482,86.51,-0.2959,0.038,0.3339,1419.9277,0.193449,-367.232089,-367.222335,-367.22139,-367.266612,36.82,-2115.020967027,-2128.4534246811,-2140.900693205,-1967.3210361521 +gdb_33337,C#CC#CC1CC2CC12,5.11175,0.7541,0.71918,1.476,95.53,-0.2378,-0.0115,0.2263,1574.5124,0.135266,-347.470352,-347.462004,-347.46106,-347.503744,31.854,-1786.65617498,-1796.5287740771,-1806.011690085,-1671.982042775 +gdb_91392,CC1CC2CC(O1)C2=O,2.89081,1.36183,1.3536,2.6346,75.38,-0.234,-0.0215,0.2125,1070.5126,0.160058,-423.031973,-423.024137,-423.023192,-423.064105,30.912,-1865.3840816291,-1877.3538158041,-1888.022096313,-1736.0362789681 +gdb_50217,O=CC1CC2C3CC2C13,4.14474,1.18204,1.07947,3.0054,80.14,-0.2443,-0.0183,0.2261,1149.2958,0.161023,-385.864754,-385.857565,-385.856621,-385.896858,28.463,-1897.1285069211,-1909.504866928,-1920.173774946,-1768.01915768 +gdb_129089,N=C1C=NOC=C1C#N,3.06805,1.50006,1.00748,3.8967,71.92,-0.2664,-0.0856,0.1808,1054.3713,0.078774,-431.648386,-431.641326,-431.640382,-431.680283,25.848,-1316.228365405,-1322.463922338,-1328.981858321,-1232.863167246 +gdb_41623,C1NC2=NC3COC3C12,3.46302,1.67131,1.40475,1.3155,72.93,-0.2313,0.0176,0.2489,936.9252,0.139523,-417.96027,-417.953742,-417.952797,-417.991118,26.341,-1659.857313877,-1670.870096827,-1680.352385326,-1542.714561266 +gdb_88874,CN1CC1C1CCOC1,3.58389,0.97997,0.85144,0.724,82.47,-0.2245,0.0751,0.2996,1418.089,0.19514,-404.316449,-404.307256,-404.306312,-404.351769,33.678,-2031.281773504,-2045.0656361981,-2057.513532231,-1883.82594363 +gdb_94635,CC1OCC1CCC#N,3.60696,0.75828,0.6769,3.4176,79.68,-0.2547,0.0315,0.2863,1650.6287,0.170333,-403.150573,-403.140957,-403.140013,-403.186381,34.05,-1927.5357105341,-1939.2770314331,-1950.538935456,-1793.757066824 +gdb_67066,OC12C3CC1(C3)OC2=N,3.04034,1.75922,1.45846,1.4086,71.32,-0.2388,-0.0033,0.2355,918.3975,0.12333,-437.749043,-437.741561,-437.740617,-437.780945,29.426,-1539.581408829,-1549.1069954491,-1557.996915452,-1429.8376148371 +gdb_107391,CCC12CC1OC(N)=N2,3.27668,1.23953,1.01706,1.4592,76.57,-0.2166,0.0543,0.2709,1220.8363,0.159972,-419.221866,-419.213322,-419.212377,-419.254853,33.183,-1823.668538327,-1835.1933686211,-1845.86164913,-1694.4970656951 +gdb_125227,Cc1cc(no1)C(=O)N,4.58271,1.03712,0.8502,1.8545,69.76,-0.259,-0.0386,0.2204,1295.5932,0.1124,-453.988055,-453.979437,-453.978492,-454.021942,30.583,-1540.959418593,-1548.882974736,-1557.1792712251,-1438.8386039331 +gdb_124246,CC(=O)c1c(nn[nH]1)N,2.78175,1.54048,0.99822,2.7154,72.58,-0.2206,-0.0561,0.1645,1114.5489,0.113182,-450.153784,-450.145382,-450.144438,-450.186932,30.691,-1484.080747815,-1492.139218393,-1500.436142391,-1381.136013838 +gdb_67829,OC12C=CC3COC1C23,3.07563,1.82952,1.47984,0.4541,71.22,-0.2145,0.0117,0.2262,909.0019,0.137511,-421.806443,-421.799661,-421.798716,-421.837117,28.25,-1724.2045967731,-1735.0586199461,-1744.540908445,-1607.312847762 +gdb_67837,CC12C=CCC1C1NC21,2.24858,2.07022,1.5328,1.5314,83.02,-0.2213,0.0339,0.2552,973.7971,0.172627,-365.977646,-365.970137,-365.969193,-366.00902,31.039,-1955.6983144541,-1968.7624243251,-1980.024328348,-1819.3933195101 +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_60476,CC(C)COCCC#N,5.88512,0.5169,0.49167,3.9433,84.86,-0.272,0.0332,0.3053,2230.0411,0.191806,-404.367912,-404.356864,-404.35592,-404.405393,38.301,-2063.5752691711,-2076.19510267,-2088.642998703,-1917.475486246 +gdb_41674,C1OCC2C=CC3C1N23,2.90112,1.97108,1.59889,1.8673,74.82,-0.2219,0.0023,0.2243,887.6316,0.151378,-401.921144,-401.914628,-401.913684,-401.951862,26.89,-1783.9095680871,-1795.8190613981,-1805.894973411,-1660.3078653391 +gdb_16825,CC1OC(=O)C2NC12,3.5794,2.08926,1.51978,5.0902,61.06,-0.2512,0.0013,0.2525,828.6289,0.120126,-399.817047,-399.810303,-399.809358,-399.847908,25.687,-1486.1025818131,-1495.202089822,-1503.49901382,-1384.832669357 +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_16893,CC1=NCC2CC2O1,3.98251,1.94007,1.47343,1.6346,69.07,-0.2389,0.0347,0.2736,880.4411,0.143316,-363.869554,-363.86233,-363.861386,-363.901095,27.41,-1655.384429725,-1665.960466411,-1675.444009928,-1541.426285289 +gdb_8362,CCOC12CN(C1)C2,5.45958,1.19716,1.17316,1.8657,72.59,-0.2417,0.0802,0.3219,1112.6844,0.165771,-364.980955,-364.973148,-364.972203,-365.013792,29.185,-1724.94693992,-1736.934244347,-1747.603152365,-1598.431085376 +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_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_106238,OCC12N=COC1C2O,2.7647,1.45356,1.25341,0.7565,63.69,-0.2399,0.0018,0.2417,1029.3092,0.12404,-474.99603,-474.987771,-474.986826,-475.029075,30.522,-1557.8921214491,-1566.9295060671,-1575.818798561,-1448.609546572 +gdb_56930,CC(C#N)C1CC1C#N,2.1765,1.28962,0.97274,6.0919,77.02,-0.3041,0.014,0.318,1246.6087,0.135612,-380.891669,-380.882541,-380.881597,-380.926166,32.673,-1753.485421731,-1762.8673087901,-1772.350224798,-1638.8884731331 +gdb_76048,CC1C(C#N)C11CCC1,2.37447,1.33942,1.10279,4.2504,84.33,-0.2731,0.0297,0.3028,1206.8882,0.170817,-366.013068,-366.003975,-366.003031,-366.047137,33.762,-1977.925938252,-1989.9960738671,-2001.25797789,-1843.3120800631 +gdb_118722,CCOC1(C)C2CCC12,2.36001,1.35047,1.03407,1.0083,86.03,-0.2367,0.0861,0.3228,1293.9174,0.204673,-388.260928,-388.251299,-388.250355,-388.295318,36.6,-2145.046017659,-2159.445466682,-2172.48635872,-1990.629230448 +gdb_62037,CC(CCN1CC1)C#C,3.87658,0.68918,0.61054,1.3271,89.69,-0.2337,0.0571,0.2909,1848.8686,0.192086,-367.148559,-367.138253,-367.137309,-367.184585,37.785,-2062.605140257,-2075.6912129431,-2088.139108976,-1915.8483554091 +gdb_13197,CNC(=O)N1CCC1,4.9188,1.30991,1.07268,3.6967,70.46,-0.2304,0.0617,0.2922,1118.7262,0.154601,-381.142593,-381.133843,-381.132898,-381.176596,30.2,-1677.772068318,-1688.278451505,-1698.354363518,-1558.365263235 +gdb_15118,C1CN1CCCC#N,8.4439,0.72636,0.69765,4.5731,73.71,-0.2453,0.0367,0.282,1566.5393,0.153783,-343.969463,-343.96089,-343.959945,-344.003556,30.156,-1705.807287911,-1716.4253677,-1726.501279713,-1586.71298231 +gdb_81099,OC1C2NC1(C=O)C2O,2.15279,1.63927,1.26669,2.3436,66.65,-0.2559,-0.0491,0.2068,1031.222,0.123435,-474.949101,-474.94095,-474.940006,-474.982004,30.632,-1528.443751588,-1537.5489071781,-1546.438827181,-1419.072070433 +gdb_76447,CC1C(O)C1(C)OC=O,2.92947,0.99179,0.93638,4.5541,73.15,-0.2607,0.0068,0.2674,1343.2721,0.155474,-460.16819,-460.157984,-460.15704,-460.203199,36.464,-1814.1856223191,-1824.667532655,-1835.336440673,-1686.387139379 +gdb_40959,C1CC2(C1)CCOCO2,3.35339,1.29168,1.16565,1.8113,77.64,-0.2529,0.0799,0.3328,1143.1679,0.184711,-424.222962,-424.215152,-424.214208,-424.255085,31.4,-1984.8887781161,-1998.6519330131,-2010.506833041,-1842.1643661021 +gdb_103980,CC1(CO)OC2CC12O,2.60394,1.371,1.26815,2.8974,70.85,-0.2351,0.064,0.299,1096.7183,0.156988,-460.112664,-460.103569,-460.102625,-460.145838,35.121,-1779.3425575851,-1790.52163042,-1801.190538438,-1650.3925956301 +gdb_125985,CC1CN2N=C(C)N=C12,4.54941,1.14548,0.97249,3.1807,79.82,-0.2408,0.026,0.2669,1248.6906,0.148893,-398.131319,-398.122881,-398.121937,-398.164999,30.448,-1754.921162323,-1765.623955827,-1775.69986784,-1632.8179510671 +gdb_91023,CC1OC2C3CC3(O)C12,2.70428,1.73993,1.26821,2.6955,74.84,-0.236,0.0702,0.3061,1027.87,0.158794,-422.975267,-422.967174,-422.96623,-423.007521,31.988,-1829.800556275,-1841.609020637,-1852.277928655,-1700.5293097121 +gdb_130998,C(C=O)Oc1n[nH]nn1,7.67369,0.7632,0.69718,3.0675,60.66,-0.2718,-0.0447,0.2271,1467.4084,0.088925,-486.037496,-486.029558,-486.028614,-486.071932,26.436,-1274.775748374,-1281.347650131,-1288.458582119,-1185.754184089 +gdb_30808,CCc1c(cc(o1)C)C,2.1711,1.35923,0.8902,0.3547,88.41,-0.197,0.0303,0.2273,1388.0827,0.181249,-387.14746,-387.137447,-387.136503,-387.182672,36.161,-2074.1864463611,-2086.5678264401,-2098.422726468,-1933.6564333201 +gdb_69727,CC12CN1C1C3OC1C23,3.69989,1.62227,1.42073,1.8514,73.94,-0.2273,0.0728,0.3001,949.5331,0.148539,-401.851413,-401.84463,-401.843685,-401.882179,28.313,-1740.152738008,-1751.8946864161,-1761.96997092,-1616.581155692 +gdb_41938,C1CC2OCC=CC2C1,3.17527,1.46482,1.06535,1.0862,83.61,-0.2379,0.0214,0.2592,1158.1721,0.185957,-387.107197,-387.099593,-387.098649,-387.13928,30.558,-2048.921051494,-2062.8141007541,-2074.669000782,-1906.427562792 +gdb_49986,O=CC1NC11CC(=O)C1,3.78722,0.92507,0.84841,2.6064,71.47,-0.2552,-0.0466,0.2086,1333.8281,0.12173,-437.869444,-437.861065,-437.860121,-437.903479,30.685,-1615.134119938,-1624.0968309851,-1632.986750988,-1506.728802643 +gdb_50338,O=CC1OC2CC=CC12,2.81538,1.5259,1.36683,3.5507,73.25,-0.2428,-0.0236,0.2192,1001.8874,0.13612,-421.822056,-421.814521,-421.813577,-421.854746,28.241,-1734.00189479,-1744.383403686,-1753.866319694,-1618.375203923 +gdb_43953,O=C1NC23CC(CC2)C13,3.35718,1.45794,1.41099,3.4066,76.45,-0.2454,0.0052,0.2506,987.4188,0.150305,-401.880568,-401.873835,-401.872891,-401.911471,28.16,-1758.447762903,-1770.221086761,-1780.296998774,-1634.96214932 +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_112575,CC1(CC(CO)C1)C#C,3.08225,0.92645,0.83842,1.8418,85.4,-0.2523,0.0568,0.3091,1464.3859,0.180002,-387.045069,-387.034958,-387.034014,-387.080162,37.824,-2009.9351723421,-2022.2550565391,-2034.109956567,-1869.33048573 +gdb_127862,CN=C1C=NNC=C1N,2.57422,1.57609,0.98437,3.2354,86.79,-0.1782,-0.0218,0.1564,1164.7249,0.138209,-414.193414,-414.185093,-414.184148,-414.22601,31.905,-1645.282162334,-1655.169194138,-1664.651482637,-1528.876105289 +gdb_132165,NC1=COC(F)=CC1=N,3.33021,1.33673,0.95471,1.3098,70.11,-0.2056,-0.02,0.1855,1115.662,0.102009,-477.996356,-477.98899,-477.988046,-478.028046,28.843,-1449.6085409,-1457.4291855671,-1465.13311356,-1352.881793604 +gdb_55249,NC(=O)C1COC(=O)O1,3.28789,1.29634,1.05267,2.4671,57.6,-0.2694,0.0019,0.2713,1084.3491,0.101897,-511.043128,-511.035259,-511.034315,-511.076536,28.202,-1451.1133074821,-1458.617687613,-1466.3216156061,-1355.173456472 +gdb_23569,ON=C1C2CC1N1CC21,3.13304,1.50538,1.33199,0.9883,75.67,-0.2335,0.0079,0.2414,996.8892,0.137413,-417.89744,-417.890398,-417.889453,-417.928764,28.638,-1620.4309234071,-1631.121166731,-1640.60345523,-1503.5868650801 +gdb_93509,CC1COC(=N)CC1O,2.89021,1.33014,1.07904,2.5687,76.55,-0.2538,0.0233,0.277,1177.9961,0.171733,-440.308138,-440.299171,-440.298226,-440.341624,34.03,-1889.733313356,-1901.881260087,-1913.142536601,-1754.241570076 +gdb_12303,N=C1OCOCC1=O,3.10643,2.3628,1.41469,3.7198,56.2,-0.2627,-0.0769,0.1858,815.2946,0.096103,-435.744712,-435.737953,-435.737009,-435.776308,24.375,-1304.378485449,-1311.690847826,-1318.802407323,-1216.684730208 +gdb_113788,CCC1NC1C1(O)CC1,3.3146,0.98025,0.92752,2.4833,83.47,-0.2271,0.0661,0.2932,1409.207,0.193631,-404.312394,-404.302857,-404.301913,-404.346903,36.633,-2028.737224509,-2042.3052241071,-2054.75312014,-1880.772484836 +gdb_96493,OC1CCCCC=CC1,2.35999,1.35133,0.97456,1.1456,87.01,-0.2368,0.0193,0.2561,1286.5783,0.20802,-388.300862,-388.292015,-388.291071,-388.333816,35.441,-2170.104962065,-2184.995123126,-2198.036015164,-2014.78707193 +gdb_75128,C1C(=O)COCC(=N1)N,2.95982,1.33894,1.00655,3.8157,71.89,-0.2241,-0.0236,0.2006,1156.1631,0.136838,-455.152382,-455.144049,-455.143105,-455.185737,31.21,-1643.733470122,-1653.612971818,-1663.095887826,-1527.907858902 +gdb_96554,CC1COCOCC1C,2.2544,1.47458,1.03262,1.8593,81.07,-0.2515,0.0754,0.3268,1249.342,0.207165,-425.42782,-425.418737,-425.417793,-425.461261,35.426,-2113.0963969241,-2127.837838352,-2140.87873039,-1957.82808 +gdb_40887,C1CC2(O1)C1CCC2O1,3.40578,1.4966,1.34238,3.1838,73.9,-0.2386,0.0815,0.3201,1017.493,0.160853,-422.98289,-422.975634,-422.97469,-423.014722,28.886,-1834.5840573821,-1846.917746777,-1857.586654795,-1705.048002021 +gdb_108866,CC1CCOC(CO)=N1,2.41635,1.33473,0.9034,3.9584,77.37,-0.2535,0.0201,0.2736,1308.4755,0.17158,-440.309901,-440.300922,-440.299978,-440.343721,33.593,-1890.8396117231,-1902.9800283461,-1914.2419323691,-1755.5574564491 +gdb_48332,C1CC(C1)(CC#N)C=O,2.20665,1.35066,1.05234,4.8992,76.2,-0.2635,-0.0403,0.2231,1195.2661,0.146318,-401.962767,-401.953616,-401.952672,-401.997691,32.503,-1810.028375194,-1820.28438229,-1830.360294303,-1689.0659753 +gdb_6484,CC(=O)CC1(CC1)C,3.35952,1.43228,1.20253,2.5409,75.19,-0.2356,-0.0104,0.2252,1086.7817,0.174657,-349.019458,-349.010177,-349.009233,-349.054201,33.842,-1897.712090291,-1909.663626705,-1920.926158237,-1766.014893934 +gdb_19465,O=CC1C2CC1CC2,4.62548,1.60135,1.55499,2.5575,71.82,-0.2476,-0.0223,0.2253,886.7945,0.15582,-347.804143,-347.797385,-347.796441,-347.835157,26.456,-1762.94260987,-1774.7002460031,-1784.776785525,-1642.276394224 +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_66678,CC12C3C4N1C4(C=O)C23,4.26998,1.24523,1.19995,4.4006,74.51,-0.2272,-0.0389,0.1883,1067.6188,0.122147,-400.637447,-400.629668,-400.628724,-400.669862,29.153,-1606.229767228,-1615.569611184,-1624.459531187,-1497.0639090251 +gdb_90778,CC12CC3C1C2CC3O,3.73541,1.30045,1.20252,1.8005,81.37,-0.2452,0.0811,0.3263,1120.8983,0.18399,-387.07853,-387.070517,-387.069573,-387.110515,32.688,-2030.9322509911,-2044.5686490701,-2056.423549098,-1888.3772664071 +gdb_89563,OC1CC2(C1)CC(O)C2,5.18564,0.80254,0.80106,2.3284,78.93,-0.2531,0.0745,0.3276,1484.0357,0.181793,-424.198282,-424.189266,-424.188322,-424.231993,35.166,-1969.4018559961,-1982.408235039,-1994.263135067,-1827.6739282741 +gdb_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_128333,CNc1c(c[nH]n1)OC,2.651,1.31287,0.89085,2.5095,76.47,-0.1781,0.0418,0.2199,1301.1003,0.148144,-435.262514,-435.252974,-435.25203,-435.297225,33.69,-1700.571352815,-1710.582003892,-1720.657915905,-1578.859079666 +gdb_113954,OCC1CC1CC1CC1,3.99019,0.68724,0.66239,1.3271,86.52,-0.2563,0.0783,0.3346,1792.4219,0.205241,-388.254618,-388.244597,-388.243653,-388.290669,36.964,-2141.086435869,-2155.239901364,-2168.280793402,-1987.7119411071 +gdb_65139,OC1(CC1)C1C2CCC12,3.39322,1.22827,1.14604,1.2975,82.89,-0.2262,0.0648,0.291,1180.8123,0.182233,-387.032264,-387.023523,-387.022579,-387.066144,34.013,-2001.899919597,-2015.0794911241,-2026.934391152,-1860.5340645681 +gdb_25081,c1c2n(c(=O)o1)C=CC2,3.46298,1.7042,1.15023,5.0489,70.35,-0.2063,-0.0133,0.193,976.8723,0.103299,-436.742331,-436.735825,-436.734881,-436.773304,25.402,-1535.7121883351,-1544.073118251,-1551.777046244,-1438.756400254 +gdb_125669,CC1=NNC=C1C1CN1,2.90528,1.34942,0.97621,1.4791,77.79,-0.2328,0.0219,0.2547,1198.9827,0.149792,-398.126463,-398.118006,-398.117062,-398.160587,30.946,-1751.873978619,-1762.564849452,-1772.640761465,-1630.049381359 +gdb_42904,O=C1N2CC2C11CCO1,2.94627,1.57941,1.28998,4.641,68.6,-0.2366,-0.0267,0.2099,999.8717,0.124234,-437.835221,-437.827662,-437.826718,-437.867755,28.124,-1593.658879431,-1603.136147858,-1612.026067861,-1484.311671127 +gdb_49205,N=C1NC=C(C=O)C1=O,3.45185,1.31724,0.95341,8.5479,72.83,-0.2426,-0.0977,0.1449,1123.9228,0.089215,-452.783292,-452.775515,-452.774571,-452.815926,27.946,-1412.81141314,-1419.485598864,-1426.596530852,-1323.275291475 +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_108595,OCC12CCCC1C2O,2.48452,1.32073,1.17322,2.5447,77.73,-0.2472,0.065,0.3122,1174.7405,0.183541,-424.21822,-424.209234,-424.20829,-424.25165,34.595,-1981.913130438,-1994.9383347511,-2006.793234779,-1840.008872687 +gdb_90230,OC1CC23CCC12CC3,2.48711,1.62182,1.4774,1.4922,80.78,-0.22,0.0645,0.2846,1030.4517,0.182733,-387.022825,-387.01466,-387.013716,-387.055341,32.986,-1995.9768621461,-2009.5178788571,-2021.372778885,-1853.7550848411 +gdb_31393,c1coc(nc1=O)CO,2.90224,1.38567,0.94337,4.9899,66.35,-0.2624,-0.0533,0.2091,1149.7828,0.101252,-473.866638,-473.858937,-473.857993,-473.899462,27.888,-1477.0400968351,-1484.6505259871,-1492.3544539801,-1380.989804241 +gdb_48624,O=CC12CN(C1)CC=C2,3.57015,1.40217,1.20452,2.8679,77.1,-0.2185,-0.0327,0.1858,1048.6071,0.148743,-401.922118,-401.914671,-401.913727,-401.954117,29.372,-1784.520761853,-1795.846044285,-1805.921956298,-1661.7228981341 +gdb_128511,Cc1c(c([nH]n1)OC)N,3.00181,1.31867,0.94421,2.0421,75.46,-0.2062,0.0439,0.2501,1239.0407,0.147886,-435.272457,-435.262713,-435.261769,-435.307644,34.389,-1706.810674802,-1716.693314043,-1726.769226056,-1585.397095937 +gdb_34974,N#CC1C2C3CC2N1C3,4.24579,1.38458,1.32836,4.3216,75.82,-0.248,0.0089,0.2569,982.9752,0.139461,-380.821744,-380.815278,-380.814334,-380.852539,26.484,-1709.6068549061,-1720.659170923,-1730.142086931,-1592.68686799 +gdb_16257,N=C1OC2CC12C#C,3.48073,1.9927,1.43782,2.5801,66.84,-0.2527,0.0065,0.2593,840.8391,0.094436,-361.394412,-361.387551,-361.386607,-361.425338,26.265,-1357.913788275,-1365.163399752,-1372.274959249,-1270.311649348 +gdb_99350,COC(=O)CCCC#N,7.07884,0.54317,0.51081,5.3904,73.88,-0.2826,0.0043,0.2868,2052.7602,0.1457,-439.139984,-439.129668,-439.128724,-439.177505,34.268,-1784.5577848841,-1794.082116486,-1804.158028499,-1664.969002191 +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_113476,OCC1CC11CN2CC12,2.70573,1.32296,1.0993,2.6767,78.91,-0.2238,0.066,0.2898,1175.3373,0.171192,-403.074561,-403.066034,-403.06509,-403.107903,32.791,-1879.8374964261,-1892.2621746261,-1903.524078649,-1744.5114155221 +gdb_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_68886,OC12CC1(O)C1CCC21,2.35297,1.8071,1.40417,2.202,75.21,-0.2366,0.076,0.3126,1003.0927,0.158972,-422.975238,-422.966986,-422.966041,-423.00751,32.744,-1829.782358514,-1841.491048945,-1852.159329454,-1700.5224071131 +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_46574,O=C1OCC23CC(C2)C13,3.17487,1.69309,1.35978,4.4449,72.21,-0.2545,0.0065,0.261,952.6463,0.138404,-421.790643,-421.784137,-421.783193,-421.821407,26.697,-1714.289954573,-1725.31717023,-1734.800086238,-1597.4546813721 +gdb_110787,COC1C2OC(=O)OC12,2.82293,1.54564,1.3187,5.2856,60.92,-0.2678,0.0387,0.3065,991.6211,0.112257,-494.904,-494.8964,-494.895455,-494.936655,27.611,-1512.4134066741,-1520.975766979,-1529.272063468,-1409.62366742 +gdb_20730,Cc1c(c([nH]n1)N)N,3.32912,1.99062,1.26677,2.108,67.82,-0.1955,0.0459,0.2413,936.3563,0.132374,-376.120024,-376.111619,-376.110675,-376.152442,30.748,-1503.077327772,-1512.022468567,-1520.913016079,-1395.6866925301 +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_99673,COC(C#C)C1CCO1,2.52065,1.20876,0.86936,1.4755,78.09,-0.2468,0.0305,0.2773,1349.0895,0.156637,-422.952609,-422.942829,-422.941885,-422.988111,34.516,-1815.5824573531,-1826.3323140321,-1837.00122205,-1688.3493600221 +gdb_130128,NC1=NNC(=N1)C1CN1,4.25711,1.0906,0.92627,0.8829,72.7,-0.2125,0.0106,0.2231,1233.6644,0.128112,-430.250966,-430.243152,-430.242208,-430.283701,29.333,-1532.792388958,-1542.108387572,-1550.998307575,-1422.850929631 +gdb_18368,CC1OCC2OCC12,3.37854,2.14143,1.59233,2.1904,66.94,-0.2445,0.0792,0.3236,850.1206,0.155243,-384.930064,-384.923013,-384.922069,-384.96124,27.093,-1705.2833178961,-1716.856466383,-1726.933005905,-1584.462735036 +gdb_80427,CC1C2CC(C)(O2)C1O,2.538,1.72312,1.29035,1.7688,77.5,-0.2419,0.0801,0.3221,1066.6233,0.182555,-424.21891,-424.210298,-424.209354,-424.251467,34.4,-1982.3461116481,-1995.6060043271,-2007.4609043551,-1839.8940385401 +gdb_69100,CC12COCC1(O2)C#C,2.60159,1.60454,1.17355,2.3816,75.12,-0.2549,0.0169,0.2717,1068.1068,0.133948,-421.780935,-421.772453,-421.771509,-421.81369,32.161,-1708.1980972011,-1717.985355074,-1727.468271082,-1592.612194419 +gdb_113571,OCC1CC11CCC=C1,4.04583,0.9297,0.85646,1.4391,86.13,-0.2188,0.028,0.2469,1413.9893,0.182955,-387.083023,-387.074036,-387.073092,-387.117127,34.054,-2033.7516489281,-2046.776853241,-2058.631753269,-1892.5263559151 +gdb_91610,OC1CC2CC(=O)C1N2,2.21031,2.00919,1.45612,4.766,70.25,-0.2275,-0.0083,0.2192,954.8078,0.150013,-439.101601,-439.09418,-439.093235,-439.133444,29.697,-1760.4721069371,-1771.8130770941,-1781.888361598,-1637.320328142 +gdb_23427,ON=C1CN2C(C#C)C12,2.84735,1.27854,1.06606,0.8738,76.1,-0.2329,-0.0066,0.2263,1131.1817,0.110867,-416.672816,-416.664684,-416.66374,-416.705613,30.869,-1479.819961705,-1488.0491147311,-1496.346038729,-1377.271185907 +gdb_5448,c1c[nH]c(c1C#N)O,3.7435,1.93508,1.27567,5.1043,63.22,-0.2148,0.0073,0.2221,860.2287,0.085915,-377.577465,-377.570723,-377.569779,-377.60834,25.185,-1324.1770219081,-1330.6121267031,-1337.130690195,-1242.9202539891 +gdb_103742,CC1(CO)CC1(C)CO,2.58069,1.07564,0.87964,2.6242,82.89,-0.2551,0.0719,0.3271,1412.6075,0.20256,-425.403048,-425.391725,-425.390781,-425.439171,41.155,-2097.5517439761,-2110.887565244,-2123.928457282,-1943.96640619 +gdb_22683,CCC(CC1CO1)=NO,2.86603,0.88266,0.74602,1.8762,78.52,-0.247,0.0047,0.2517,1550.1754,0.168686,-440.224378,-440.214343,-440.213399,-440.260453,35.901,-1837.1731595161,-1848.6509266351,-1859.912830658,-1703.3060370371 +gdb_72408,CC12COC(C)(CO1)C2,3.07672,1.48475,1.37218,1.4024,77.8,-0.2369,0.0872,0.3241,1061.8051,0.182714,-424.245615,-424.237307,-424.236362,-424.277671,33.513,-1999.1037394931,-2012.554394908,-2024.408667427,-1856.337284376 +gdb_108018,OCC12OC3C4C(C14)C23,3.8263,1.52233,1.38319,2.2409,69.73,-0.2541,0.0774,0.3315,954.0146,0.136736,-421.73714,-421.730343,-421.729399,-421.768286,27.82,-1680.7163405461,-1691.560951084,-1701.043867092,-1564.120775783 +gdb_118593,CCOC(=NC)NC=O,1.68448,1.40799,0.77815,2.721,78.53,-0.2449,-0.0097,0.2352,1471.515,0.156892,-456.374028,-456.363436,-456.362491,-456.411402,35.803,-1782.4757100221,-1792.714774375,-1803.383054884,-1655.801095701 +gdb_102315,COC(CC(C)O)C#N,2.46127,0.92981,0.78547,3.0935,76.91,-0.2794,0.0197,0.2991,1535.0955,0.167992,-440.288852,-440.278093,-440.277149,-440.325261,37.764,-1877.6311747821,-1888.6546253851,-1899.916529408,-1743.973640309 +gdb_104380,COC1(C)OCCC1=O,2.22683,1.60216,1.28228,2.4196,71.37,-0.2419,-0.0251,0.2168,1091.6944,0.157025,-460.184235,-460.174781,-460.173837,-460.218642,34.169,-1824.2540042241,-1835.207801328,-1845.876709346,-1696.077760866 +gdb_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_2803,COC1CCC1C,4.29391,2.03698,1.58001,0.9868,67.77,-0.2429,0.0837,0.3265,854.3528,0.1711,-310.902628,-310.894652,-310.893708,-310.934674,29.031,-1728.248264769,-1740.129520175,-1750.799683211,-1603.985795044 +gdb_19246,OC1C2NC2C1C#C,3.31823,1.97734,1.58244,2.8489,66.51,-0.239,0.0451,0.2841,832.5025,0.118589,-362.574611,-362.567372,-362.566427,-362.605957,27.939,-1470.647662652,-1479.437181215,-1487.734105213,-1369.938115733 +gdb_65248,CC1(CC1)C1CCC=C1,3.08187,1.21934,1.01504,0.2988,90.82,-0.2354,0.0263,0.2618,1282.0139,0.206587,-351.15958,-351.150666,-351.149722,-351.193228,35.102,-2218.12508829,-2232.9738337571,-2246.014725795,-2063.498713073 +gdb_18152,OC1C2CC(C=O)C12,3.66839,1.62024,1.3871,4.3555,65.01,-0.2312,-0.0163,0.2149,914.7092,0.13001,-383.708161,-383.700665,-383.69972,-383.740272,27.828,-1566.3798081831,-1575.8966096771,-1584.78652968,-1459.5169080101 +gdb_99947,CC(O)(CO)C(=O)C#N,2.40083,1.2541,1.05584,4.7795,66.55,-0.2875,-0.0896,0.1979,1174.4603,0.120602,-475.032019,-475.021969,-475.021025,-475.067543,35.296,-1580.4755428501,-1588.389058849,-1597.278978852,-1472.748562784 +gdb_114660,CCC1CC2OC1C2C,3.33264,1.07933,0.98933,1.6756,85.03,-0.2407,0.0901,0.3309,1348.3358,0.206659,-388.280163,-388.271317,-388.270373,-388.31345,34.728,-2157.1161532741,-2172.0069418441,-2185.047833882,-2002.007223636 +gdb_49496,O=CN1C2CC1(C2)C#C,2.65816,1.44753,1.09957,3.7977,78.37,-0.2392,0.0009,0.2401,1101.4288,0.123224,-400.662472,-400.654577,-400.653632,-400.695016,30.111,-1621.933179953,-1631.200232865,-1640.089525359,-1512.848270411 +gdb_63454,CC1(O)CC1(C#C)C#C,1.86689,1.79255,1.09067,2.264,82.59,-0.2344,0.0296,0.264,1143.0026,0.130564,-384.603639,-384.593621,-384.592677,-384.637743,37.629,-1733.6191143,-1742.443145858,-1751.926061866,-1619.135744831 +gdb_79464,CC1C2C3CC1(C)C2O3,2.44429,1.81397,1.43253,1.7813,80.99,-0.2324,0.0853,0.3177,1023.0113,0.183484,-387.057197,-387.049364,-387.04842,-387.088953,32.049,-2017.545601494,-2031.2949511931,-2043.149851221,-1874.8469173491 +gdb_93493,CC1CC(=O)CCN1C,2.62591,1.32356,0.94265,2.9883,83.5,-0.2236,-0.0102,0.2134,1289.6615,0.194669,-404.375662,-404.36653,-404.365585,-404.409312,35.129,-2068.438463921,-2082.2606046641,-2094.707873188,-1919.934694017 +gdb_44665,O=C1CC2N=CN3C2C13,3.07354,1.86314,1.6205,2.5666,67.85,-0.2504,-0.0415,0.2089,849.2007,0.115315,-416.808425,-416.802262,-416.801318,-416.838969,24.891,-1564.915829686,-1574.3805479331,-1582.677471931,-1460.9532761111 +gdb_73030,CC12OCC1C2N1CC1,2.7617,1.4021,1.244,1.4229,79.39,-0.2094,0.0741,0.2835,1119.2815,0.170249,-403.067039,-403.058448,-403.057503,-403.100825,32.635,-1875.1173737281,-1887.501891352,-1898.763167866,-1740.06990682 +gdb_57402,CC(C)(C)C1C2CC1O2,2.90424,1.1794,1.15854,2.0013,84.8,-0.2331,0.0733,0.3064,1234.1587,0.204249,-388.217709,-388.20843,-388.207486,-388.251331,36.714,-2117.9257061881,-2132.5447833611,-2145.585675399,-1963.0269920651 +gdb_66259,CC1(CCOC1=N)C#N,2.06343,1.64781,1.4159,4.5027,73.24,-0.2774,-0.0045,0.273,1031.453,0.136798,-418.046009,-418.037543,-418.036599,-418.079074,31.325,-1713.6593080281,-1723.4559785361,-1732.9388945441,-1597.90774287 +gdb_34179,C#CC12OC3C4C3C1C24,4.57502,1.49949,1.35048,1.7131,74.17,-0.2342,0.0319,0.2661,933.8381,0.112685,-383.391779,-383.385339,-383.384395,-383.422337,26.939,-1601.017677474,-1610.309830746,-1618.606754744,-1497.680122863 +gdb_97339,CN=COC(=O)C1CO1,3.7566,0.8394,0.72216,1.36,71.76,-0.2667,-0.0353,0.2314,1552.8701,0.121602,-475.019591,-475.010357,-475.009413,-475.054896,31.404,-1572.676860998,-1581.102424341,-1589.992344344,-1464.812456461 +gdb_101505,CCC(C)CC#CC#C,5.45111,0.54459,0.52132,1.3517,102.15,-0.2394,-0.0091,0.2304,2142.1158,0.179294,-349.916258,-349.905354,-349.90441,-349.952774,39.376,-2065.7809633061,-2077.6038603751,-2089.458760403,-1926.325245673 +gdb_91286,OC1CC2NC(=O)CC12,2.8578,1.44939,1.27483,3.86,71.31,-0.2443,0.0296,0.2739,1041.4813,0.149644,-439.119757,-439.111994,-439.11105,-439.152435,30.347,-1771.865160341,-1782.99152242,-1793.067434433,-1649.237351561 +gdb_119673,OCCC12CN3C1CC23,3.83282,0.99602,0.9102,1.774,79.26,-0.2279,0.075,0.3029,1331.7065,0.170891,-403.041867,-403.03347,-403.032526,-403.075523,31.929,-1859.3217171801,-1871.8279715501,-1883.089875573,-1724.1926741021 +gdb_24654,C1NC1C1=CC=CC=C1,4.31548,1.1121,0.94379,1.589,87.03,-0.2293,0.0025,0.2318,1248.1152,0.151255,-364.853058,-364.845748,-364.844803,-364.885259,28.724,-1877.860843076,-1889.2727217501,-1899.348006254,-1755.445759847 +gdb_110971,CCC1C2CC1(C)C2O,2.28536,1.22586,1.08006,1.6075,86.32,-0.2465,0.0735,0.3199,1306.8229,0.204767,-388.248174,-388.238417,-388.237472,-388.282573,37.346,-2137.0427678731,-2151.3618957441,-2164.402160273,-1982.6316282431 +gdb_8559,OC12CC3CC1(O)C23,3.00221,2.66861,1.74972,1.545,63.91,-0.2182,0.0575,0.2757,766.9342,0.130444,-383.676722,-383.669919,-383.668975,-383.707045,27.737,-1546.651552732,-1556.6032179631,-1565.493765475,-1438.6666664671 +gdb_112178,CCC1NC(=O)C1(C)C,2.40335,1.19118,0.99774,3.6807,83.27,-0.2382,0.0397,0.2779,1335.1322,0.192413,-404.389569,-404.379173,-404.378229,-404.424745,38.2,-2077.165231584,-2090.194200951,-2102.642096984,-1929.619040414 +gdb_7686,CC1(O)C2OC(=O)C12,4.3613,1.61997,1.53683,3.868,58.1,-0.2702,-0.0014,0.2688,843.1418,0.105377,-419.668053,-419.660811,-419.659866,-419.699205,27.422,-1404.8784443621,-1412.7769001451,-1420.4808281381,-1310.5287011581 +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_8244,CC(O)CC1COC1,4.87451,1.08548,0.94659,3.497,71.26,-0.2333,0.0628,0.2961,1254.177,0.176049,-386.118427,-386.109413,-386.108469,-386.152578,32.445,-1823.1401757491,-1835.258629557,-1846.521161089,-1690.815470392 +gdb_44719,N=C1OC2CC(C#N)C12,2.48287,1.70649,1.20345,5.4122,70.15,-0.2771,0.0013,0.2783,1009.9599,0.113832,-416.799857,-416.792493,-416.791549,-416.832225,27.592,-1559.539332574,-1568.250412512,-1576.54733651,-1456.721355415 +gdb_113720,CCC1CC1C(N)C#N,2.5624,1.06669,0.87009,4.3797,82.86,-0.2572,0.0233,0.2806,1422.4349,0.182377,-383.263543,-383.253371,-383.252427,-383.299221,36.924,-1986.1544637691,-1998.4354424081,-2010.290342436,-1845.5566797561 +gdb_35968,C1CCCC(CC1)C#N,2.83326,1.13479,0.87473,4.388,85.94,-0.3079,0.0412,0.3491,1360.4772,0.197406,-367.251142,-367.242381,-367.241437,-367.284596,33.704,-2126.976896004,-2141.0324700951,-2153.480366128,-1978.606158008 +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_44634,O=C1CC2C3CCC3N12,2.77976,1.81687,1.51476,3.6544,74.53,-0.2364,-0.0003,0.2361,933.2545,0.149684,-401.919281,-401.912344,-401.9114,-401.950655,27.981,-1782.7405188201,-1794.3858308421,-1804.461742855,-1659.5504619761 +gdb_71742,CC12CN3C4C3C1CC24,2.80816,2.17599,1.66517,1.7036,80.03,-0.2341,0.0892,0.3233,892.5919,0.174655,-365.989997,-365.983495,-365.982551,-366.020296,28.324,-1963.448678113,-1977.1446895471,-1988.40659357,-1826.469110994 +gdb_110518,OCC1C2C3CC1(O)C23,2.7126,1.57225,1.29974,2.6311,74.12,-0.2331,0.0589,0.292,1035.2917,0.159281,-422.965816,-422.957682,-422.956737,-422.998346,32.283,-1823.8699687161,-1835.652705209,-1846.320985718,-1694.7719146371 +gdb_15015,C1C(COCO1)CO,4.28359,1.38413,1.1144,3.0302,63.68,-0.2569,0.0668,0.3236,1052.2742,0.15523,-422.067467,-422.059724,-422.05878,-422.099636,28.795,-1654.8290842601,-1665.9673690101,-1676.0439085321,-1534.375594165 +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_75422,CC1=CCCC(=O)NC1,3.01002,1.23394,0.95334,3.8067,81.88,-0.2357,0.0156,0.2513,1267.8118,0.172467,-403.198678,-403.189864,-403.18892,-403.232443,33.432,-1957.722030979,-1969.9666140961,-1981.228518119,-1822.6613863821 +gdb_48280,O=CC(CC1CO1)C=O,2.72876,0.97494,0.7977,2.488,70.0,-0.2586,-0.0506,0.208,1414.2971,0.132254,-458.950954,-458.941494,-458.94055,-458.986854,32.167,-1678.2106971091,-1687.3836236711,-1696.866539679,-1564.3422864601 +gdb_95152,OC1CCC2OC1C=C2,2.67914,1.74952,1.45915,2.048,74.16,-0.2365,0.011,0.2475,967.2959,0.161966,-423.033351,-423.02608,-423.025136,-423.064598,29.961,-1866.248789031,-1878.573065791,-1889.241973809,-1736.345640905 +gdb_113446,COC1CC11CC(C)C1,2.41309,1.2219,0.96121,1.1315,86.92,-0.2308,0.0761,0.3069,1350.0685,0.204201,-388.256125,-388.246305,-388.245361,-388.29136,36.79,-2142.032091932,-2156.3116867361,-2169.352578774,-1988.145549826 +gdb_46608,C1CC2=C(C1)C(=O)CC2,2.84533,1.50565,1.01834,3.816,83.46,-0.2293,-0.0331,0.1962,1167.9953,0.161661,-385.952083,-385.944283,-385.943339,-385.984755,29.811,-1951.9282403821,-1963.9211923901,-1974.590100408,-1823.175316253 +gdb_82624,CC1C2CC3N(C2)C13C,2.24994,2.02531,1.49529,1.6316,84.01,-0.2297,0.0851,0.3148,1014.3243,0.196822,-367.224157,-367.216272,-367.215328,-367.25587,32.409,-2110.043565639,-2124.6488376141,-2137.096733647,-1960.5803344741 +gdb_106934,COC12CC1C(=N)OC2,4.0552,1.154,1.03329,3.8036,74.27,-0.254,0.0242,0.2782,1187.6985,0.147801,-439.076918,-439.068578,-439.067633,-439.11004,31.201,-1744.9833022901,-1755.7475916761,-1765.82287618,-1622.6341075061 +gdb_91575,OC1CN2CC12CC#C,2.79177,1.30876,1.05147,1.4929,76.87,-0.2399,0.0369,0.2768,1169.8159,0.14615,-401.863536,-401.854688,-401.853744,-401.897419,33.396,-1747.760029615,-1758.206171938,-1768.282083951,-1626.1443928521 +gdb_30502,CN=C1OC=NC(O)=N1,4.11606,1.21991,0.94656,4.2889,70.13,-0.2434,-0.0604,0.183,1167.8384,0.101186,-470.042596,-470.034572,-470.033628,-470.076467,28.334,-1426.580215618,-1433.987331854,-1441.691259847,-1330.826734781 +gdb_76548,CC1C(O)C11CCC1C,2.42088,1.2403,1.0916,1.3634,85.98,-0.2401,0.0673,0.3074,1280.7927,0.204128,-388.26826,-388.258105,-388.25716,-388.303765,37.944,-2149.646913647,-2163.716292936,-2176.756557465,-1995.929798971 +gdb_124793,CC(O)C1=NNC(C)=N1,3.98327,1.04544,0.86794,4.593,74.38,-0.2497,0.006,0.2558,1343.7403,0.147622,-435.306299,-435.296797,-435.295853,-435.341794,33.426,-1728.04683438,-1738.0813307991,-1748.157242812,-1606.826528287 +gdb_32806,CCOc1c(ocn1)C,3.28251,1.07272,0.82093,0.3995,76.51,-0.2032,0.0084,0.2115,1400.5861,0.146789,-439.121943,-439.112687,-439.111743,-439.157183,32.328,-1773.2368950151,-1783.4263861571,-1793.50229817,-1652.216764293 +gdb_126481,CCC1=NOC=CC1=N,2.58449,1.51892,0.96792,2.225,79.76,-0.238,-0.0455,0.1925,1191.4291,0.136253,-417.994591,-417.986386,-417.985442,-418.027768,30.723,-1681.3940502661,-1691.354500623,-1700.837416631,-1565.712766116 +gdb_65524,OC1(CC2OC12)C1CC1,3.76704,1.18082,1.14731,1.845,74.82,-0.245,0.0772,0.3221,1144.1351,0.158727,-422.970057,-422.962007,-422.961063,-423.002619,31.971,-1826.5312343851,-1838.3666816341,-1849.0355896521,-1697.453260594 +gdb_133018,CN=C1OC=C(F)C=N1,4.90774,1.05625,0.8739,3.1073,71.67,-0.2291,-0.0757,0.1534,1225.8007,0.099453,-477.974471,-477.966567,-477.965623,-478.007677,28.409,-1435.875506435,-1443.3585512601,-1451.062479253,-1340.1000627831 +gdb_50813,C(=O)C(=O)C(=N)NC=N,3.65102,0.99136,0.77966,3.5628,69.17,-0.2443,-0.1286,0.1156,1355.3687,0.099735,-470.011412,-470.002436,-470.001492,-470.046295,30.593,-1407.011974962,-1413.82170263,-1421.525630623,-1311.893533233 +gdb_21461,C(=N)Nc1nnon1,6.38673,1.47909,1.20096,4.7118,55.99,-0.2611,-0.0667,0.1944,898.2312,0.072809,-426.837224,-426.830677,-426.829732,-426.868581,22.859,-1041.022998293,-1046.690032072,-1052.61497205,-965.829849841 +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_65906,C1CC(C1)(C(=O)C#N)O,2.9374,1.30361,1.11198,3.2162,70.04,-0.2772,-0.0922,0.1849,1112.8132,0.122304,-437.889885,-437.880926,-437.879982,-437.924156,32.213,-1627.9610314071,-1636.5597872341,-1645.449707237,-1519.703806236 +gdb_35694,N#CC1COC11COC1,2.50046,1.49351,1.10484,3.3219,68.63,-0.2648,0.0067,0.2715,1089.8808,0.124139,-437.850601,-437.842549,-437.841605,-437.884235,28.769,-1603.309967851,-1612.477874341,-1621.367794344,-1494.653019447 +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_75721,CC1C(=O)N2CCC12C,2.16164,1.72933,1.32391,3.6931,78.71,-0.2347,0.0019,0.2365,1078.8154,0.170478,-403.152449,-403.143623,-403.142679,-403.185629,33.506,-1928.712917418,-1940.949970427,-1952.21187445,-1793.285180056 +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_104537,OCC1(CC#N)CCO1,2.44088,1.35236,1.1131,5.9416,71.72,-0.2611,0.0285,0.2896,1153.2863,0.146773,-439.075834,-439.066604,-439.06566,-439.110851,32.938,-1744.303082534,-1754.50888891,-1764.584800923,-1623.1430173051 +gdb_18694,O=C1OCCC2OC12,3.29218,2.39125,1.53854,4.852,57.25,-0.268,-0.0174,0.2505,788.8837,0.108516,-419.688731,-419.682311,-419.681367,-419.719559,23.978,-1417.8540754641,-1426.268343645,-1433.972899147,-1323.301019344 +gdb_38906,C1C2N1CC1OCC=C21,3.69393,1.52621,1.2203,1.8939,77.46,-0.221,0.0048,0.2259,1022.4711,0.150322,-401.914339,-401.907489,-401.906545,-401.945629,27.548,-1779.639369342,-1791.339274647,-1801.41518666,-1656.396601742 +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_57578,CC(C)(C=O)C#CC#C,3.18792,0.77987,0.72961,2.0907,92.95,-0.245,-0.0438,0.2012,1593.4909,0.131204,-384.651637,-384.641316,-384.640372,-384.687242,36.749,-1763.738291282,-1772.3721876131,-1781.855103621,-1650.1968128221 +gdb_16769,COC1CC2CN2C1,3.97196,1.60692,1.51808,1.6602,70.97,-0.2188,0.082,0.3009,933.0714,0.167007,-365.033575,-365.026127,-365.025183,-365.065172,28.651,-1757.9664635,-1770.179043658,-1780.848579185,-1630.672497796 +gdb_62366,OC1(C#C)C2NC1C2=O,2.43994,1.82742,1.19439,1.2633,68.62,-0.2512,-0.0199,0.2313,986.7977,0.099202,-436.580573,-436.572937,-436.571993,-436.612512,29.756,-1434.2075875131,-1441.859432259,-1449.563360252,-1337.857973126 +gdb_20280,C1C2C3C4OC3C4N12,5.50381,2.13867,2.04981,1.7286,62.79,-0.229,0.0748,0.3038,688.8369,0.121133,-362.555428,-362.550258,-362.549314,-362.584345,22.123,-1458.6101575051,-1468.697992189,-1476.995543696,-1356.376391225 +gdb_59760,CC(C)C1OCCC1C,2.44068,1.26585,0.97972,1.3481,88.45,-0.241,0.0756,0.3166,1357.8582,0.228668,-389.512374,-389.502057,-389.501113,-389.547649,38.641,-2302.4880257591,-2318.232854078,-2332.459738126,-2135.255622241 +gdb_21130,Cc1[nH]c(=NC)on1,7.01727,1.3043,1.1152,3.8557,66.63,-0.2138,0.0102,0.224,1053.1159,0.118099,-395.979354,-395.971112,-395.970168,-396.012609,28.536,-1427.076575237,-1435.235447255,-1443.532998762,-1326.948729161 +gdb_28524,c1c(c(cnc1N)N)O,3.21545,1.35327,0.95446,3.204,78.13,-0.1795,0.0042,0.1837,1168.8178,0.126679,-434.131225,-434.123049,-434.122105,-434.163317,32.244,-1618.528943628,-1627.618411493,-1636.508331496,-1508.54418618 +gdb_14047,C1CC2(C1)CCCO2,4.29205,1.60361,1.49009,1.4086,74.57,-0.2337,0.0813,0.315,946.8603,0.17896,-349.008299,-349.000923,-348.999979,-349.040127,28.785,-1890.7097173601,-1903.8566584191,-1915.119189951,-1757.183332268 +gdb_117421,CCOC(=N)NCC#N,3.96108,0.7156,0.70822,3.5755,74.66,-0.252,0.013,0.265,1669.6114,0.14673,-435.286569,-435.276492,-435.275547,-435.323082,34.835,-1715.66608181,-1725.3397605541,-1735.415045058,-1595.0845798791 +gdb_67553,OC12C3OC3C1NC2=N,2.58107,1.84213,1.54169,2.6077,65.81,-0.2423,0.0128,0.2551,897.5393,0.111991,-453.8699,-453.862322,-453.861377,-453.901826,29.149,-1466.816092698,-1475.392258201,-1483.68855469,-1363.4647328891 +gdb_30561,CN=COc1[nH]ccn1,6.82944,0.78664,0.70848,1.8213,77.17,-0.214,0.0103,0.2243,1553.5923,0.124917,-434.098404,-434.089937,-434.088993,-434.132667,30.059,-1597.933470739,-1606.840333485,-1615.730253488,-1489.31103533 +gdb_35675,N#CC1CCC(C1)C#N,4.39006,0.97402,0.92131,0.3247,75.91,-0.3248,0.0115,0.3364,1256.82,0.138213,-380.919033,-380.910753,-380.909809,-380.95366,30.03,-1770.656578007,-1780.5705926981,-1790.053508706,-1656.141205579 +gdb_68761,CC12CC1(O)COC2=N,2.48983,1.72724,1.24147,3.5812,73.54,-0.2517,0.0264,0.2781,1037.3346,0.147379,-439.093986,-439.08543,-439.084486,-439.126721,32.73,-1755.693625902,-1766.322373344,-1776.3982853571,-1633.101585135 +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_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_29704,Cn1c(cc(c1O)O)N,2.4949,1.53928,0.96451,1.7416,72.54,-0.1652,0.0587,0.2238,1175.4351,0.135081,-455.158551,-455.14869,-455.147746,-455.193203,35.429,-1647.604573143,-1656.525241087,-1666.008157095,-1532.592841096 +gdb_18236,CN=C1OCC2CN12,4.69898,1.71223,1.39042,3.499,67.99,-0.244,0.032,0.276,906.1675,0.131548,-379.903874,-379.896616,-379.895672,-379.935726,26.415,-1528.316367261,-1537.981888388,-1546.8724359,-1420.930752091 +gdb_123646,C1C2NC2C2=CON=C12,4.05371,1.55761,1.22237,4.3341,70.39,-0.246,-0.0094,0.2367,963.6073,0.116117,-416.774331,-416.768219,-416.767275,-416.804755,24.9,-1543.5215378401,-1553.018259046,-1561.315183044,-1439.483683185 +gdb_118302,COCC(O)CNC=O,4.76069,0.61136,0.56401,4.0904,74.9,-0.2473,0.0364,0.2837,1941.4804,0.169219,-477.434163,-477.423554,-477.42261,-477.471309,36.485,-1832.1392823181,-1843.256231762,-1854.518135785,-1698.6881983061 +gdb_41458,C1OC23COC4C2OC134,3.01747,2.18376,1.67033,1.3015,64.08,-0.2361,0.0257,0.2617,808.3651,0.112759,-457.60083,-457.594792,-457.593847,-457.630896,25.194,-1458.8473559071,-1468.390512779,-1476.686809268,-1354.689019524 +gdb_133091,c1cc(cc(c1)F)CO,3.53627,1.05171,0.82631,0.8011,74.74,-0.2421,-0.0127,0.2294,1300.3332,0.124987,-445.914131,-445.90636,-445.905416,-445.946952,29.499,-1695.2199560631,-1704.5648200911,-1713.4547400941,-1586.4481735121 +gdb_43497,N=C1CC(=N)NC(=O)N1,1.97463,1.91436,0.99325,1.2002,71.71,-0.2678,-0.0272,0.2406,1115.2948,0.115745,-450.202179,-450.194558,-450.193614,-450.23479,28.781,-1514.44904587,-1522.997600977,-1531.2945249751,-1411.16733956 +gdb_121083,OCCC1COC(=O)O1,4.04956,0.8246,0.71641,3.9831,64.92,-0.2802,0.0383,0.3185,1511.6038,0.136114,-496.145627,-496.136887,-496.135943,-496.180264,30.681,-1663.6939039031,-1673.318009436,-1682.800925444,-1548.776925715 +gdb_91764,CC1OC2CC1COC2,2.30676,1.84055,1.63478,1.9922,77.1,-0.2391,0.0766,0.3157,980.402,0.185697,-424.241137,-424.233641,-424.232697,-424.272597,30.785,-1996.2937541911,-2010.2539469141,-2022.108846942,-1853.1533037101 +gdb_57935,CC(O)C(=N)NC(N)=O,3.25845,0.97801,0.77157,4.283,71.1,-0.2444,0.0038,0.2481,1446.2076,0.147316,-472.455368,-472.445474,-472.44453,-472.490699,36.068,-1684.9131207381,-1694.70100612,-1704.776918133,-1563.333879497 +gdb_46679,O=C1OCC2C3CC12O3,2.98964,1.80298,1.379,4.9187,65.03,-0.2599,-0.0115,0.2485,911.8576,0.113672,-457.687063,-457.680635,-457.679691,-457.71781,25.834,-1512.9593395041,-1522.2577678661,-1530.554691864,-1409.2283367501 +gdb_22901,CC1OCC(=NO)C1=O,2.88809,1.3488,1.00631,1.6394,70.39,-0.2377,-0.0786,0.1591,1157.2548,0.122707,-474.990766,-474.982091,-474.981147,-475.024567,31.36,-1554.5889140731,-1563.3652549471,-1572.2551749501,-1445.780736 +gdb_33436,C#CC1(C#N)C2CC1O2,2.20403,1.98551,1.176,5.0298,72.51,-0.2702,-0.0076,0.2626,1001.3235,0.099249,-399.442962,-399.435323,-399.434379,-399.475001,29.151,-1484.5312992771,-1492.181889005,-1499.885816998,-1388.5004594621 +gdb_17604,NC(=O)C(=N)N1CC1,3.86746,1.71327,1.23078,1.9968,64.52,-0.2442,-0.0314,0.2128,944.6069,0.119313,-395.988472,-395.980529,-395.979585,-396.021129,28.76,-1432.798202299,-1441.144699508,-1449.442251015,-1332.295105841 +gdb_76870,CC1C(O)C2N=COC12,2.4017,1.87585,1.45586,1.9517,70.11,-0.2491,0.0012,0.2503,958.5087,0.149146,-439.087112,-439.0793,-439.078356,-439.119557,30.025,-1751.380129036,-1762.475743174,-1772.551655187,-1628.606110659 +gdb_12176,CC1C(OC1=O)C=O,3.67377,1.4849,1.15156,2.1447,59.0,-0.2748,-0.053,0.2218,991.7656,0.105195,-419.710748,-419.70291,-419.701966,-419.743648,27.001,-1431.6699411171,-1439.194401536,-1446.8989570381,-1338.417083645 +gdb_75805,NC1C(=N)OC11CCC1,3.05924,1.31537,1.09336,1.6863,77.15,-0.2462,0.0226,0.2687,1159.5976,0.160341,-419.193987,-419.185444,-419.1845,-419.227337,32.52,-1806.174214916,-1817.699672719,-1828.368580737,-1677.230528051 +gdb_60463,CC(O)CCCC1CC1,4.68101,0.54048,0.50736,1.3503,90.25,-0.2598,0.0736,0.3334,2254.5075,0.227289,-389.485924,-389.474928,-389.473984,-389.523159,40.264,-2285.8904127091,-2301.209162417,-2315.436046465,-2119.887926831 +gdb_115426,COC1CCC(O1)C#C,3.14939,1.08603,0.87478,0.7162,78.42,-0.2599,0.0355,0.2954,1347.2355,0.158208,-422.99453,-422.985322,-422.984378,-423.029117,33.62,-1841.8882621421,-1852.9970539691,-1863.665961987,-1714.080994076 +gdb_22029,c1cnnccc1=NO,3.70281,1.2573,0.96294,2.86,80.97,-0.2286,-0.0977,0.1309,1134.9177,0.101461,-432.784441,-432.77704,-432.776096,-432.816461,27.971,-1401.261482486,-1409.060164338,-1416.764092331,-1304.6025061621 +gdb_56272,NC(=O)NCCC1CO1,5.5816,0.62858,0.59999,2.9531,73.11,-0.2484,0.0559,0.3043,1826.9863,0.15902,-456.360164,-456.350313,-456.349369,-456.396354,34.969,-1773.775925246,-1784.4799737681,-1795.148881786,-1646.358340269 +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_87109,CC1CC1(C)C(=O)C=O,2.59689,1.21661,0.98746,1.9396,78.33,-0.2454,-0.0887,0.1567,1263.162,0.15592,-423.040423,-423.030503,-423.029559,-423.076011,35.48,-1870.686532679,-1881.3485380981,-1892.017446116,-1743.5074011221 +gdb_97326,CC(C)C(=O)NC=NC,4.30646,0.66377,0.64574,1.8219,87.97,-0.2472,-0.0126,0.2345,1868.913,0.18055,-420.456534,-420.445694,-420.44475,-420.493577,37.997,-1970.582200425,-1982.443375543,-1994.298275571,-1830.584942525 +gdb_69052,CC12CC1(CC=O)OC2,3.26854,1.02467,0.9091,3.3779,76.97,-0.2338,-0.022,0.2118,1332.6972,0.156553,-422.996826,-422.987579,-422.986635,-423.031849,33.447,-1843.3290228061,-1854.4133417821,-1865.0822498,-1715.7953486641 +gdb_63695,CC1(C)CC2(C)OCC12,2.52931,1.48642,1.19683,1.6574,85.18,-0.2358,0.0815,0.3173,1174.607,0.204121,-388.274311,-388.264857,-388.263912,-388.30823,36.987,-2153.4439706061,-2167.9532337041,-2180.993498233,-1998.7316266561 +gdb_3740,Cn1cc(cn1)N,7.3369,2.04513,1.61925,2.5426,60.89,-0.1914,0.0299,0.2212,747.7096,0.115351,-320.769272,-320.762279,-320.761335,-320.800604,24.701,-1335.77213321,-1343.826211225,-1351.531394236,-1243.820729404 +gdb_104072,CCC1(C)CN=C(C)O1,2.6094,1.22281,1.06848,1.567,82.8,-0.2372,0.035,0.2722,1288.0311,0.192917,-404.393938,-404.383966,-404.383022,-404.429082,36.837,-2079.906818405,-2093.201851588,-2105.649747621,-1932.3405469471 +gdb_28225,c1c2c([nH]c1N)CCC2,4.48732,1.16544,0.94806,1.3437,84.39,-0.1728,0.0551,0.2278,1244.44,0.163019,-382.113792,-382.105656,-382.104712,-382.14641,31.445,-1892.526983424,-1904.3084648991,-1914.977372917,-1763.379983643 +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_37547,C1C=CC2C3C4OC3C124,3.88045,1.69773,1.44346,1.9795,76.44,-0.2301,0.0113,0.2415,909.5837,0.1373,-384.576638,-384.570515,-384.569571,-384.606783,26.201,-1716.6757437911,-1727.9439229041,-1737.426838912,-1599.7080661911 +gdb_87374,CC1NC11C(C)OC1=O,2.21702,1.5905,1.08678,3.4616,73.03,-0.2664,-0.0013,0.2651,1147.9907,0.146869,-439.095066,-439.086268,-439.085323,-439.128465,32.522,-1756.371335622,-1766.8482258861,-1776.92351039,-1634.195960831 +gdb_116630,CCN=C1C(=O)OCO1,3.36101,1.05416,0.82858,4.2534,70.88,-0.2717,-0.0547,0.217,1364.4583,0.123701,-475.063121,-475.054451,-475.053506,-475.098347,29.902,-1599.9923277681,-1608.771806187,-1617.6610986811,-1492.07835002 +gdb_32988,CCCc1ccccn1,4.52377,0.8784,0.78262,1.6714,89.31,-0.2468,-0.0194,0.2274,1518.7897,0.173018,-366.085726,-366.077154,-366.076209,-366.120007,31.862,-2023.519487174,-2035.9165549781,-2047.177831492,-1889.038660893 +gdb_52130,C1COC(=N1)CCC=O,6.018,0.67679,0.62566,3.8187,74.76,-0.2497,-0.0218,0.2279,1725.9993,0.146947,-439.115731,-439.10655,-439.105606,-439.151901,31.076,-1769.338809107,-1779.5753634241,-1789.651275437,-1648.902261755 +gdb_82283,CC1C2NC2C=CC1=O,2.43601,1.8452,1.17996,4.4015,78.36,-0.2367,-0.0516,0.1851,1049.799,0.149163,-401.95998,-401.952153,-401.951209,-401.992393,30.417,-1808.279507611,-1819.3663366231,-1829.442248636,-1685.741432618 +gdb_34760,C#CC1C2C=CC1C=C2,3.40144,1.48648,1.43523,0.6182,81.59,-0.2251,-0.0127,0.2124,972.5717,0.137088,-347.504211,-347.49722,-347.496276,-347.535186,29.337,-1807.903002211,-1818.6271310211,-1828.110047029,-1691.7121807531 +gdb_33825,C#CC12CC1C1(CC1)O2,4.05154,1.17934,1.05247,1.7718,81.78,-0.2289,0.0174,0.2462,1166.1833,0.133775,-384.593575,-384.585566,-384.584622,-384.625868,31.788,-1727.3038637241,-1737.3885608631,-1746.871476871,-1611.6840754561 +gdb_127284,Cn1cc2c(n1)OCC2,4.75918,1.25041,1.01108,3.3036,76.72,-0.2025,0.0239,0.2264,1161.0037,0.138717,-418.021847,-418.014086,-418.013142,-418.05477,28.379,-1698.49743557,-1708.7364999231,-1718.219415931,-1582.6567641341 +gdb_128978,c1c[nH]nc-2cncc12,4.02614,1.68103,1.18589,5.7491,81.73,-0.1934,-0.0672,0.1263,949.2347,0.105721,-395.756403,-395.750448,-395.749504,-395.786547,24.348,-1520.343237907,-1529.049925282,-1536.753853275,-1422.763078371 +gdb_110400,OCC1C2C3C(O)C2N13,4.25691,1.0681,0.98198,1.768,71.91,-0.2493,0.0595,0.3088,1217.9014,0.148089,-438.971206,-438.963459,-438.962514,-439.003622,30.36,-1678.6480708821,-1689.7844731051,-1699.859757609,-1555.855854744 +gdb_26731,Cc1c(n(cn1)C=O)N,3.35155,1.28147,0.93658,4.1175,74.69,-0.2251,-0.0421,0.183,1198.2192,0.124738,-434.123945,-434.115086,-434.114142,-434.157856,31.284,-1613.960678108,-1622.6215573261,-1631.511477329,-1505.117359531 +gdb_26044,NC(C#N)C1=CC=CO1,3.28906,1.14004,1.06315,3.085,72.35,-0.239,-0.0091,0.2298,1161.2916,0.11419,-416.834888,-416.826817,-416.825873,-416.86828,29.323,-1581.521600353,-1589.789031428,-1598.085955426,-1479.34619241 +gdb_27397,OC1=CC(=N)C=C(O)N1,1.92901,1.84209,0.94395,5.0002,74.54,-0.1935,0.0056,0.1991,1155.3498,0.113888,-453.981087,-453.973173,-453.972229,-454.013168,30.949,-1536.5869358811,-1544.95225836,-1553.2491823581,-1433.332839967 +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_80723,CN1C2CC(CC#N)C12,3.5201,1.00744,0.93451,3.1158,79.85,-0.2448,0.0334,0.2782,1298.5024,0.159586,-382.033003,-382.024389,-382.023444,-382.066778,32.231,-1841.831158823,-1853.312690996,-1863.980971505,-1713.410186955 +gdb_106124,OCC12C3CC1C(O)C23,2.65895,1.38776,1.15602,1.9807,74.92,-0.2462,0.0654,0.3116,1123.1533,0.159565,-422.962849,-422.954584,-422.95364,-422.995683,32.151,-1822.0081495131,-1833.7086823271,-1844.377590345,-1693.1008581701 +gdb_124263,Cc1c(c[nH]n1)C(=O)C,2.65641,1.49162,0.96661,4.3094,76.82,-0.2409,-0.0318,0.2091,1183.1331,0.136096,-418.064826,-418.055995,-418.05505,-418.098717,31.817,-1725.467144881,-1735.0347746041,-1744.517063103,-1610.2339021571 +gdb_113079,CCC1OC(CO)C1C,2.00564,1.22964,0.92365,2.7205,81.55,-0.2437,0.0693,0.313,1404.1752,0.204644,-425.414726,-425.404373,-425.403429,-425.450559,37.881,-2104.879794078,-2118.8242990761,-2131.865191114,-1951.112478682 +gdb_93753,CC1CCC(N)=C1C=O,1.99081,1.61794,0.99963,5.2978,86.2,-0.2115,-0.0292,0.1823,1228.0895,0.171187,-403.193868,-403.184568,-403.183624,-403.22766,35.028,-1954.703712689,-1966.6433264321,-1977.905230455,-1819.6600108351 +gdb_116234,CCC1OCOC1=NC,2.66623,1.19728,0.89346,1.2907,78.34,-0.2517,0.0242,0.276,1360.8025,0.170136,-440.301409,-440.291668,-440.290724,-440.336906,34.028,-1885.5108052951,-1897.17306006,-1908.434964083,-1751.280982614 +gdb_116521,CCN=C(C#N)N(C)C,2.19268,1.18433,0.82199,2.9932,87.95,-0.2291,-0.037,0.192,1457.582,0.168771,-399.341424,-399.330451,-399.329507,-399.37841,37.424,-1886.421320854,-1897.310484531,-1908.572388554,-1753.02169258 +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_10756,CC(C)(CO)C1CC1,3.35227,1.36185,1.26545,1.3477,77.59,-0.2629,0.0741,0.337,1098.8445,0.198478,-350.191069,-350.181388,-350.180444,-350.224931,36.447,-2005.0569173761,-2018.5345556781,-2030.98307922,-1859.4359238181 +gdb_123263,COCCCCCOC,11.26672,0.35933,0.3536,1.9719,88.87,-0.2507,0.0871,0.3378,3093.8987,0.226193,-426.608972,-426.596969,-426.596025,-426.647946,40.435,-2226.4282873781,-2241.114508014,-2255.341392062,-2061.261015979 +gdb_111910,CCC1N=C(N)NC1=O,2.2915,1.39906,0.9138,3.7837,74.93,-0.233,0.0053,0.2383,1274.8001,0.148767,-435.334295,-435.325367,-435.324423,-435.368036,33.288,-1745.614576344,-1756.0092629291,-1766.085174942,-1623.2936194651 +gdb_127844,CN=c1ccnncc1,3.61272,1.24715,0.96684,2.5119,87.44,-0.2321,-0.0983,0.1338,1189.2903,0.124462,-396.885337,-396.877286,-396.876342,-396.918533,29.389,-1600.907863399,-1610.0763973981,-1618.966317401,-1491.8718995591 +gdb_97489,C#CCC#CC#CCO,7.36762,0.42608,0.41497,1.4607,95.62,-0.2365,-0.0193,0.2172,2514.4439,0.10908,-383.391498,-383.381238,-383.380294,-383.429541,34.621,-1600.8413474451,-1607.7364163371,-1616.033340335,-1502.200697699 +gdb_44656,N=C1OC2C=CC1C=C2,2.78015,1.84098,1.83725,3.067,73.18,-0.2461,-0.0226,0.2235,856.7733,0.127371,-400.759163,-400.752874,-400.751929,-400.789474,26.68,-1682.607652672,-1692.882485038,-1701.771777532,-1572.121515533 +gdb_55217,CC(=O)C1CCC(=N)O1,2.92492,1.27745,1.02142,1.457,72.91,-0.2485,-0.0292,0.2193,1187.5872,0.147052,-439.131348,-439.122546,-439.121602,-439.166071,31.932,-1779.1386171601,-1789.6129973881,-1799.688909401,-1657.7940642851 +gdb_23784,c1c(cnnc1F)N,4.04112,1.84592,1.2679,6.2667,59.98,-0.2357,-0.0393,0.1964,854.228,0.084892,-418.829038,-418.822704,-418.82176,-418.859363,24.332,-1236.534722405,-1243.225223363,-1249.743786855,-1154.711941368 +gdb_66862,CC12C3C=C4CC(C13)C24,3.54452,1.75963,1.57412,1.4351,84.8,-0.1914,-0.0153,0.1761,924.9362,0.160523,-348.659454,-348.652683,-348.651739,-348.689993,29.0,-1904.976761984,-1917.6160482621,-1928.28495628,-1775.1413848301 +gdb_5692,c1nc2c(o1)CCN2,4.85032,2.12952,1.51747,2.1619,62.99,-0.1926,0.0054,0.1981,782.4137,0.111306,-378.734431,-378.728549,-378.727605,-378.764434,22.559,-1422.331979688,-1431.083847711,-1438.788403213,-1327.157062149 +gdb_115382,CCC1CCC(O)CC1,3.1109,0.95666,0.85301,1.6923,88.32,-0.2551,0.0632,0.3184,1499.7559,0.230318,-389.521183,-389.511399,-389.510455,-389.555585,37.994,-2308.0157525401,-2324.0950431561,-2338.321927204,-2140.2355336651 +gdb_87601,OC1CC11C=CC2CN12,3.29978,1.37901,1.26938,0.7864,78.58,-0.2076,0.0132,0.2208,1053.2076,0.148072,-401.902869,-401.89527,-401.894326,-401.934616,30.667,-1772.4418411121,-1783.671742176,-1793.747654189,-1649.4858451251 +gdb_108050,OCC12CC3CC(C1)C23,3.56785,1.311,1.18482,1.4249,81.79,-0.254,0.0705,0.3245,1122.3288,0.184008,-387.045602,-387.037697,-387.036753,-387.077875,31.794,-2010.269634639,-2023.97380369,-2035.828703718,-1867.895372647 +gdb_40650,C1NC1C1C2CCCN12,3.17108,1.16601,1.14076,2.95,82.34,-0.217,0.0687,0.2857,1206.4931,0.185489,-383.218959,-383.210816,-383.209872,-383.252532,31.29,-1958.177602513,-1971.7317969131,-1983.586696941,-1816.258912055 +gdb_20245,C1C2C3C4C=C1C2C34,4.01795,2.97061,2.45047,1.3983,72.83,-0.1939,-0.0168,0.1771,639.324,0.132961,-309.364012,-309.358906,-309.357962,-309.392647,22.811,-1623.774918868,-1634.79272189,-1643.683269402,-1515.2428447551 +gdb_113533,OCC1OC11COC1=N,3.87539,0.97704,0.87035,2.443,67.58,-0.2729,-0.004,0.2689,1309.649,0.123194,-474.982147,-474.973687,-474.972743,-475.015883,30.63,-1549.1804140021,-1558.091669311,-1566.981589314,-1440.331447844 +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_41386,C1CC23OCC2CC=C13,2.58791,1.98781,1.35158,1.7383,81.5,-0.2275,0.0088,0.2363,988.5273,0.161154,-385.854437,-385.847285,-385.846341,-385.885881,28.947,-1890.6544965681,-1903.054074408,-1913.722982426,-1761.130991387 +gdb_102257,COC(CC(C)=O)C#C,2.57865,0.98849,0.81564,1.8317,79.01,-0.2458,-0.0134,0.2324,1471.6978,0.154196,-423.001054,-422.990227,-422.989283,-423.038277,37.462,-1845.9821308581,-1856.0749856141,-1866.743893632,-1719.8289765161 +gdb_7591,CC(C)C1(O)CC1C,2.64204,1.6161,1.38634,1.235,78.07,-0.2487,0.071,0.3197,1066.068,0.197725,-350.201615,-350.191788,-350.190844,-350.235301,37.149,-2011.67462729,-2025.060649278,-2037.50917282,-1865.943192148 +gdb_29988,Cn1cnc2c1nc[nH]2,3.43267,1.74133,1.16373,0.3665,73.34,-0.1988,0.0115,0.2102,989.8143,0.116839,-413.034302,-413.027182,-413.026238,-413.066123,26.608,-1545.78057024,-1554.644134865,-1562.941058863,-1442.259155492 +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_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_51730,O=CCC1CCC11CO1,3.30909,0.95472,0.81764,1.503,76.73,-0.2498,-0.0242,0.2256,1403.0316,0.157318,-423.002282,-422.993341,-422.992397,-423.037171,32.391,-1846.7527119101,-1858.02904864,-1868.697956658,-1719.134951562 +gdb_81447,OC1C2CC1C1(CC1)C2,3.29618,1.30461,1.21919,1.4491,81.95,-0.2385,0.0724,0.3109,1122.8435,0.184081,-387.059579,-387.05173,-387.050786,-387.091453,32.415,-2019.040327932,-2032.779637487,-2044.634537515,-1876.4156898491 +gdb_51148,O=CCC12CC1CC2=O,3.03514,1.17545,0.94818,3.6855,74.01,-0.2491,-0.0251,0.224,1227.1672,0.134153,-421.827104,-421.818556,-421.817612,-421.861607,30.826,-1737.1695602221,-1746.9154025011,-1756.398318509,-1622.680543172 +gdb_111833,CCC1C2COC=NC12,2.5732,1.41518,1.30939,2.0614,78.85,-0.2305,0.0226,0.2531,1107.3988,0.17295,-403.1489,-403.140538,-403.139593,-403.182183,31.582,-1926.4858879771,-1939.0141051621,-1950.275381676,-1791.1227840421 +gdb_94904,OC1COC2=NCCC12,2.84173,1.67006,1.24559,4.4737,72.49,-0.2406,0.0321,0.2727,1023.9747,0.15031,-439.101957,-439.094487,-439.093543,-439.133828,29.183,-1760.6955001411,-1772.005722357,-1782.08163437,-1637.561291598 +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_47548,O=C1CC2NC2CCN1,2.65989,1.51095,1.04559,4.0115,75.64,-0.2364,0.0311,0.2675,1137.4509,0.162983,-419.221224,-419.213396,-419.212452,-419.253798,30.5,-1823.265677549,-1835.239804287,-1845.908712305,-1693.8350437 +gdb_1001,Cn1cncc1O,4.14183,3.3009,1.85838,3.2284,55.16,-0.1984,0.047,0.2454,648.2207,0.103022,-340.664901,-340.65818,-340.657236,-340.695735,23.654,-1282.549329866,-1289.885537585,-1296.997724591,-1197.022990711 +gdb_5546,COc1c(cco1)N,3.17896,2.01877,1.30773,0.505,64.49,-0.1835,0.0316,0.2151,915.9271,0.119133,-399.804863,-399.797002,-399.796058,-399.837319,28.336,-1478.457012157,-1486.8555926131,-1495.15314412,-1378.187976556 +gdb_31443,OCC1=NC(=N)OC=N1,3.05569,1.37654,0.9546,4.0539,68.79,-0.2711,-0.0805,0.1906,1140.6872,0.101488,-470.030437,-470.022749,-470.021805,-470.063199,27.933,-1418.950333687,-1426.568292947,-1434.27222094,-1322.500945369 +gdb_35423,N#CC1OC2C=CCC12,2.66765,1.66128,1.36457,4.2148,72.34,-0.2644,-0.0099,0.2545,971.5765,0.12621,-400.749992,-400.742818,-400.741874,-400.782083,27.341,-1676.852767633,-1686.572254534,-1695.462174537,-1567.483596514 +gdb_68150,CC12CC(CC1)(O2)C=O,3.71633,1.23416,1.09775,2.9503,75.92,-0.2537,-0.0356,0.2181,1150.5575,0.158215,-423.026402,-423.018002,-423.017057,-423.059409,32.191,-1861.8882289901,-1873.5040480891,-1884.1723285981,-1733.0894967041 +gdb_15648,OCC1C=CNC1=O,3.39667,1.76555,1.22347,2.625,62.64,-0.2164,-0.0021,0.2144,939.9165,0.119321,-399.83509,-399.82743,-399.826486,-399.867336,27.867,-1497.4247267,-1505.9494364651,-1514.246987972,-1397.0239142091 +gdb_17348,CC1CC1C1OC1C,4.18522,1.2352,1.06203,1.7292,76.34,-0.2508,0.0867,0.3374,1184.2698,0.175727,-348.977576,-348.968736,-348.967792,-349.01148,32.512,-1871.4307583531,-1883.659026236,-1894.921557768,-1739.2070819451 +gdb_73833,CC1=C(C)C2CC2CC1,2.28846,1.60489,1.07408,0.1253,92.79,-0.2065,0.0336,0.2401,1226.6434,0.20691,-351.174062,-351.16498,-351.164036,-351.207377,35.613,-2227.212673628,-2241.9559975831,-2254.996889621,-2072.3773379141 +gdb_128600,COc1c[nH]nc1C#C,2.27054,1.59576,0.94277,3.9072,77.88,-0.2134,-0.0036,0.2098,1184.2222,0.112547,-416.778295,-416.76992,-416.768976,-416.811421,30.846,-1546.008983516,-1554.085651855,-1562.382575853,-1443.6666581791 +gdb_84354,OC1C=CC(C#N)C1O,2.1694,1.68312,1.37663,4.2919,69.1,-0.2747,-0.0292,0.2455,996.0786,0.125081,-437.900961,-437.892826,-437.891882,-437.933751,30.776,-1634.9113210911,-1644.027144334,-1652.917064337,-1525.724755091 +gdb_29249,c1c(c(=O)[nH]c(=O)[nH]1)N,3.2882,1.4152,0.99063,4.0603,68.59,-0.2063,-0.0321,0.1741,1094.7048,0.104031,-470.104416,-470.096826,-470.095882,-470.136367,29.078,-1465.372821998,-1473.05227714,-1480.756205133,-1368.414523881 +gdb_61540,CC1(CC(O)C=O)CC1,3.44155,0.86763,0.82963,2.1758,80.33,-0.2598,-0.0367,0.2231,1479.6936,0.179953,-424.225596,-424.215693,-424.214749,-424.260943,36.7,-1986.5416368221,-1998.991415382,-2010.84631541,-1845.840313824 +gdb_9400,CC(OCCO)C=O,4.24488,0.97929,0.82709,2.0866,65.61,-0.2614,-0.0344,0.2271,1351.3997,0.150341,-422.071196,-422.061572,-422.060628,-422.106763,32.885,-1657.1690653211,-1667.1270056421,-1677.203545164,-1538.8478508081 +gdb_3812,COc1nnon1,8.35327,2.18283,1.74983,3.3183,44.79,-0.2889,-0.0693,0.2195,651.6023,0.066433,-392.563319,-392.557499,-392.556555,-392.593219,19.722,-933.868306435,-939.102986513,-944.436185504,-867.248185941 +gdb_102975,OCC(CNC=O)C=O,2.44107,0.93095,0.72783,1.8344,70.01,-0.252,-0.0402,0.2118,1519.2991,0.145724,-476.248666,-476.238574,-476.237629,-476.285395,34.554,-1716.0808652591,-1725.7451313681,-1735.8204158721,-1595.739071766 +gdb_57144,OC(C#CC#N)C1CO1,3.62044,0.74694,0.63798,4.7799,76.73,-0.2843,-0.0568,0.2275,1632.3809,0.09907,-436.631315,-436.622298,-436.621354,-436.666301,31.024,-1466.048649191,-1472.833904008,-1480.537832001,-1371.6110547271 +gdb_128832,COCc1c(non1)N,3.49133,1.11338,0.87415,5.079,68.03,-0.2411,-0.0277,0.2134,1283.6538,0.124183,-471.152745,-471.144165,-471.143221,-471.18648,30.804,-1495.357084545,-1504.192411265,-1513.082331268,-1386.147300712 +gdb_108613,CC1CCC(CO)=C1C,2.52439,1.17361,0.89953,1.7675,89.13,-0.2268,0.0211,0.2479,1392.7093,0.205248,-388.314169,-388.303949,-388.303005,-388.349399,37.846,-2178.4552243281,-2192.4838155321,-2205.52470757,-2024.5655446771 +gdb_126919,CCNc1cc(n[nH]1)N,4.97863,0.8073,0.70235,3.278,80.56,-0.183,0.0521,0.2351,1608.7314,0.160923,-415.404208,-415.394686,-415.393742,-415.438757,34.98,-1777.214674566,-1788.125173549,-1798.794081567,-1648.6631808261 +gdb_99344,CNC(=O)COCC#N,3.62013,0.71492,0.60382,0.7036,71.87,-0.2569,-0.0041,0.2528,1752.9692,0.134072,-455.171001,-455.160687,-455.159743,-455.20841,33.881,-1655.417060193,-1664.05346656,-1673.536382568,-1542.135370459 +gdb_118304,COCC(O)COC=O,5.87282,0.61709,0.57914,6.1416,70.89,-0.2684,0.0166,0.285,1874.1047,0.156216,-497.302998,-497.29253,-497.291586,-497.339711,35.575,-1762.1030028281,-1772.419878297,-1783.088786315,-1635.117771552 +gdb_41801,C1CC2CC1OCC=C2,2.28788,1.94917,1.47823,1.2404,82.37,-0.236,0.0213,0.2572,999.0455,0.186459,-387.101522,-387.094106,-387.093161,-387.133429,30.288,-2045.359937919,-2059.3709588711,-2071.22523139,-1902.756007633 +gdb_30402,CN=c1ncoc(n1)O,4.12237,1.19341,0.93077,5.0348,71.1,-0.2416,-0.0415,0.2001,1185.9261,0.101159,-470.033421,-470.025551,-470.024606,-470.066319,28.413,-1420.822820543,-1428.326573165,-1436.029873649,-1324.458773449 +gdb_6392,CCC(C)CC(C)=O,4.34478,0.94426,0.88292,2.4778,78.98,-0.2418,-0.0081,0.2337,1426.0467,0.196976,-350.24224,-350.231781,-350.230837,-350.27826,36.875,-2037.167180415,-2050.1566167151,-2062.605140257,-1892.900351279 +gdb_120033,CCOC1C(C)CC1C,2.03055,1.23683,0.87455,0.9583,90.12,-0.2384,0.0784,0.3168,1478.7761,0.227129,-389.486473,-389.475677,-389.474733,-389.522596,39.694,-2286.23491515,-2301.6791666581,-2315.906050706,-2119.534639264 +gdb_98891,CNC(=O)C1CCCC1,4.05111,0.86092,0.82854,3.2855,84.09,-0.2407,0.0371,0.2779,1519.8566,0.195732,-404.404313,-404.394431,-404.393487,-404.441204,35.098,-2086.41722428,-2099.768733273,-2112.216629306,-1939.947211045 +gdb_62625,CC1(O)C2C3N2CC13C,2.27077,1.86327,1.57377,1.4951,77.57,-0.2301,0.0628,0.2929,984.5466,0.169646,-403.084103,-403.075535,-403.074591,-403.116342,34.212,-1885.8251873041,-1898.224137635,-1909.486041658,-1749.806963973 +gdb_121136,CCCC1CCC1(C)O,2.82588,0.85621,0.78599,1.2331,89.47,-0.2503,0.0764,0.3267,1643.2819,0.227084,-389.495442,-389.484696,-389.483752,-389.53119,40.496,-2291.8630433711,-2307.3386703291,-2321.565554377,-2124.9274516101 +gdb_86897,CC1CN(CC1O)C=O,3.27386,1.08116,0.91466,3.5032,76.57,-0.243,0.0211,0.2641,1312.3491,0.171172,-440.322419,-440.313046,-440.312101,-440.357072,34.167,-1898.6947693851,-1910.587947462,-1921.849223976,-1763.9353291081 +gdb_40951,C1CC=CC2(C1)COC2,3.44789,1.22525,1.0804,2.0785,84.02,-0.2423,0.0175,0.2598,1193.5876,0.184916,-387.087498,-387.079541,-387.078596,-387.120173,31.288,-2036.559751703,-2050.231290286,-2062.085562805,-1894.4377483291 +gdb_61600,CC(CC1CC1O)C#C,3.22537,0.82887,0.71725,2.0469,85.12,-0.2526,0.0595,0.3121,1605.9917,0.179763,-387.038796,-387.028484,-387.027539,-387.074507,38.252,-2005.9988083851,-2018.1925632731,-2030.046835792,-1865.7819223351 +gdb_42354,C#CCC(=O)C(=O)C#C,4.34623,0.90089,0.74956,0.8503,72.68,-0.2574,-0.1102,0.1472,1402.1854,0.083873,-419.371806,-419.362303,-419.361359,-419.407494,32.619,-1452.1512073681,-1457.743567576,-1464.854499564,-1365.147712027 +gdb_6999,CC1OC(=N)C1(C)O,2.59281,2.06121,1.56641,1.7395,65.55,-0.2647,0.0213,0.286,898.1997,0.140112,-401.005625,-400.99695,-400.996006,-401.038399,31.787,-1604.094354101,-1613.759247719,-1623.242791236,-1490.65390459 +gdb_93179,CC1CNC(=N)C(=O)C1,2.88763,1.3153,0.93714,4.6447,78.51,-0.2281,-0.0553,0.1728,1246.5813,0.160848,-419.250719,-419.242081,-419.241137,-419.284161,32.728,-1841.774055504,-1853.239899952,-1863.90880797,-1712.888099467 +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_41667,C1CC2C3C=CC(C1)C23,2.65628,1.92026,1.51973,0.2616,85.01,-0.2221,0.0209,0.2429,968.2535,0.187341,-349.966228,-349.959408,-349.958464,-349.997034,29.302,-2097.137588036,-2111.5232318611,-2123.378131889,-1954.098794013 +gdb_31562,Cc1cc([nH]c1O)OC,3.31851,1.09566,0.83231,0.4426,76.41,-0.1599,0.0604,0.2203,1367.7075,0.145914,-439.109381,-439.099337,-439.098392,-439.144661,35.394,-1765.3541269571,-1775.0491410071,-1785.124425511,-1644.359096595 +gdb_106842,CCC12CC1(CC2)C#N,2.49302,1.27552,1.00951,4.4267,85.27,-0.2607,0.0196,0.2803,1261.4286,0.171218,-366.015081,-366.006105,-366.00516,-366.048909,33.759,-1979.1891138691,-1991.3326680371,-2002.593944551,-1844.4240260111 +gdb_88513,CC1CN1C1(CC1)C=O,2.49508,1.30775,1.13229,2.4292,80.75,-0.2229,-0.0251,0.1978,1191.3644,0.168789,-403.109801,-403.100517,-403.099573,-403.144036,34.694,-1901.950913586,-1913.9005674731,-1925.162471496,-1767.1851982191 +gdb_132013,Cc1c(=O)ccoc1F,2.33844,1.83696,1.03532,2.8149,66.79,-0.2434,-0.039,0.2044,1051.795,0.100315,-481.842136,-481.834428,-481.833484,-481.874673,28.192,-1513.709212759,-1521.315876857,-1529.01980485,-1417.874155752 +gdb_75752,CC1C(=O)CC(C)=C1C,2.22558,1.49059,0.95328,2.8972,86.24,-0.2329,-0.0124,0.2204,1284.2939,0.180327,-387.145103,-387.135178,-387.134234,-387.17994,36.512,-2072.7074076481,-2085.144008519,-2096.998908547,-1931.942078732 +gdb_25894,Cc1c[nH]cc1C(=O)C,2.56101,1.50261,0.95815,4.8906,81.41,-0.2179,-0.0193,0.1986,1208.35,0.147595,-402.020853,-402.011842,-402.010898,-402.054736,33.145,-1846.477862968,-1856.821721324,-1866.897633337,-1724.862226205 +gdb_129236,N=C1NN=NC=NC1=N,2.5963,1.87134,1.24712,2.4463,72.02,-0.2579,-0.1002,0.1578,947.7847,0.090528,-445.044096,-445.036786,-445.035842,-445.076417,26.782,-1254.718050698,-1261.684028107,-1268.794960095,-1164.265138384 +gdb_42243,C1C(=O)CN1C(=O)C#N,3.7932,1.03691,0.82285,2.7129,66.59,-0.2884,-0.0729,0.2154,1262.3136,0.087686,-452.769383,-452.761028,-452.760084,-452.804369,28.397,-1404.083390459,-1410.394875981,-1417.505807969,-1316.023169962 +gdb_18500,O=CCC1CC2NC12,5.88393,1.12355,1.05378,3.9821,69.34,-0.2373,-0.0148,0.2225,1111.6774,0.142095,-363.821313,-363.813758,-363.812814,-363.854043,27.673,-1625.112768056,-1635.481099263,-1644.96464278,-1511.900731821 +gdb_96658,CN=C(N)NC(=N)C#N,2.50531,1.23665,0.88974,4.8934,77.29,-0.2447,-0.0474,0.1973,1287.2706,0.124097,-430.263795,-430.25408,-430.253136,-430.299209,34.087,-1540.842701919,-1548.965805924,-1557.855725927,-1432.582339203 +gdb_108119,CCC12OC3CC1CC23,2.95305,1.5199,1.37963,1.4003,81.1,-0.2349,0.0867,0.3216,1060.8678,0.18435,-387.060998,-387.053395,-387.052451,-387.092944,31.072,-2019.930763203,-2033.8244399721,-2045.67934,-1877.351305768 +gdb_49517,O=CC1C2OC1C1CC21,3.72034,1.2865,1.16852,3.0894,71.72,-0.2425,-0.0253,0.2172,1070.2916,0.136922,-421.774417,-421.767451,-421.766507,-421.806001,27.764,-1704.1079935391,-1714.8465550561,-1724.329471064,-1587.787277718 +gdb_27110,c1c[nH]c(c1N)CC=O,2.91078,1.21793,0.91178,2.3277,79.07,-0.1827,-0.0217,0.161,1246.6318,0.136196,-418.046374,-418.03724,-418.036296,-418.081594,32.568,-1713.8883488131,-1723.265843309,-1732.748759317,-1599.48906555 +gdb_57887,CN(C)C(=O)C1(C)CN1,2.55063,1.28144,1.09634,2.5202,80.49,-0.2322,0.0204,0.2526,1235.3932,0.181269,-420.406878,-420.396493,-420.395549,-420.442255,37.205,-1939.422613521,-1951.569305234,-1963.424205262,-1798.379925627 +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_120679,CC#CC1NC1CCO,2.41435,0.76245,0.61444,1.7886,85.72,-0.2344,0.041,0.2754,1838.3307,0.16918,-403.092153,-403.081502,-403.080558,-403.129932,36.745,-1890.876634754,-1901.9684838381,-1913.230387861,-1758.334811283 +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_106651,CCC12CC1(O)C(=O)C2,2.80475,1.22455,1.01444,3.4264,77.49,-0.2335,-0.0073,0.2262,1237.4262,0.157194,-423.020338,-423.011053,-423.010109,-423.054436,34.55,-1858.0830144141,-1869.1434880481,-1879.812396066,-1729.9688944471 +gdb_16169,CCC12CC1CCC2,3.92334,1.51316,1.31422,0.172,81.33,-0.2526,0.0865,0.3391,1051.9203,0.202259,-313.084595,-313.076585,-313.075641,-313.116644,31.691,-2074.919376873,-2089.4462102231,-2101.894733765,-1928.4167331701 +gdb_112984,OCC1CC(O1)C1CO1,3.92632,0.9477,0.86658,2.6803,71.6,-0.2507,0.061,0.3117,1367.1845,0.158758,-460.1143,-460.105516,-460.104572,-460.14889,32.03,-1780.3691623091,-1791.7433904431,-1802.4122984611,-1652.307753098 +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_60242,CC(O)CC1COC1=N,3.03992,0.93397,0.85299,1.5546,76.62,-0.2598,0.0308,0.2906,1440.4533,0.169971,-440.286561,-440.276914,-440.275969,-440.321689,35.11,-1876.1935516631,-1887.9147922741,-1899.176068788,-1741.7321781611 +gdb_108696,CCC1=C2CC3C(C1)C23,3.58713,1.29879,1.09787,0.7734,91.32,-0.1978,-0.0245,0.1733,1187.7818,0.18306,-349.862317,-349.854315,-349.853371,-349.894924,31.966,-2031.9325003371,-2045.5764285241,-2057.431328552,-1890.0238500231 +gdb_80800,CC1C2NC1(C#N)C2O,1.9748,1.67943,1.22432,3.5047,74.72,-0.262,0.0051,0.267,1085.4148,0.136114,-417.94905,-417.940727,-417.939783,-417.981741,31.642,-1652.816662897,-1662.703067192,-1672.1859832,-1536.830409373 +gdb_21911,C(=O)c1nc(no1)O,7.65381,1.35728,1.15284,3.6952,52.01,-0.2875,-0.1054,0.1821,912.3009,0.060331,-450.597429,-450.591037,-450.590093,-450.628309,22.3,-1063.695525972,-1068.571898411,-1073.904469893,-995.300810026 +gdb_83361,CC12OCC(CO1)C2O,2.17031,2.0427,1.60665,1.3539,69.51,-0.2482,0.0766,0.3248,944.9432,0.16042,-460.174423,-460.166665,-460.165721,-460.206082,31.249,-1818.0968859161,-1830.1149382841,-1840.7838463021,-1688.196247826 +gdb_68199,OC12CC(C1)C(C2)C#C,3.60568,1.19348,1.11418,0.6966,80.82,-0.2528,0.0512,0.3039,1147.4975,0.159617,-385.848227,-385.84018,-385.839236,-385.880371,32.718,-1886.7576656781,-1898.5956229631,-1909.264530981,-1757.673416797 +gdb_87915,CC1CC11CNC(=O)C1,3.99002,1.0303,0.93382,3.9412,79.68,-0.235,0.0387,0.2738,1308.0691,0.171939,-403.189098,-403.180409,-403.179465,-403.222581,33.174,-1951.710494759,-1964.0335165011,-1975.295420524,-1816.4728926241 +gdb_43533,N=C1OC(C#C)C11CN1,2.56076,1.49592,1.08738,1.4101,74.09,-0.2608,0.0029,0.2637,1095.699,0.111814,-416.735411,-416.727318,-416.726374,-416.76826,30.238,-1519.09888756,-1527.352513437,-1535.649437435,-1416.58274223 +gdb_93505,CC1CNC(=O)CN1C,2.77241,1.32684,0.93655,4.0158,80.29,-0.2213,0.0352,0.2566,1270.9014,0.184097,-420.442256,-420.433238,-420.432293,-420.475764,34.435,-1961.622626923,-1974.6271234391,-1986.481395958,-1819.407124708 +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_69158,CC1(O)C(=O)C2CC12O,2.13078,1.75672,1.42877,1.6209,69.84,-0.2421,-0.0122,0.2298,996.723,0.133577,-458.950957,-458.942195,-458.941251,-458.983876,33.563,-1678.2125796361,-1687.8235074801,-1697.3064234881,-1562.4735646581 +gdb_68572,CC12CC(C=CC1)C2=O,2.33486,1.8411,1.47531,2.753,80.04,-0.2221,-0.0052,0.217,992.1298,0.160108,-385.912289,-385.904449,-385.903505,-385.944143,31.239,-1926.9571472361,-1938.9249988841,-1949.593906902,-1797.6909207451 +gdb_87729,CC1CC2(CC2O)C=C1,3.14287,1.13285,0.96121,1.2851,86.3,-0.2182,0.026,0.2442,1308.87,0.182295,-387.08762,-387.078643,-387.077699,-387.121522,34.834,-2036.6363078011,-2049.6677872041,-2061.522687232,-1895.2842579701 +gdb_13519,CC1OCC1C(C)=O,3.17141,1.63982,1.40545,3.2615,67.88,-0.2469,-0.0225,0.2244,969.5336,0.151817,-384.944754,-384.935994,-384.93505,-384.978951,30.832,-1714.501425106,-1725.002160712,-1735.078700234,-1595.576546935 +gdb_73291,CC12CCC3(O)C1OC23,2.81707,1.84545,1.29783,1.6137,74.28,-0.2393,0.0711,0.3104,998.7199,0.159525,-422.979425,-422.971871,-422.970927,-423.010753,31.29,-1832.4097386971,-1844.5564304101,-1855.2253384281,-1702.5574188001 +gdb_60374,CC(O)CCN(C)C=O,3.58138,0.66387,0.60551,4.0096,81.2,-0.2384,0.0337,0.2721,1880.6888,0.191994,-441.512747,-441.501705,-441.500761,-441.550011,38.835,-2017.784682423,-2030.407653467,-2042.8555495,-1871.292706373 +gdb_88419,OC1CC1N(C=O)C=O,2.66984,1.28108,0.97799,7.0539,67.23,-0.2439,-0.0284,0.2155,1185.7667,0.122072,-475.029039,-475.019978,-475.019034,-475.063333,31.978,-1578.6055660301,-1587.13968843,-1596.029608433,-1470.106749894 +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_7416,CN(C(=O)N)C(=O)N,3.34735,1.75377,1.23716,6.4022,59.17,-0.2435,0.0181,0.2617,949.266,0.118729,-433.180772,-433.172012,-433.171068,-433.214782,31.192,-1416.792330236,-1424.625525083,-1432.92307659,-1316.882229783 +gdb_106046,CCC12C3CC(C1O)N23,2.67952,1.52175,1.21122,1.5177,78.29,-0.2416,0.0644,0.306,1111.1152,0.171285,-403.096428,-403.087931,-403.086987,-403.129535,32.718,-1893.5592357291,-1906.0027391991,-1917.264643222,-1758.0856902101 +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_121345,CC1CCCC1CCO,3.04213,0.85822,0.7462,1.3599,88.31,-0.2609,0.0746,0.3355,1630.1056,0.229845,-389.506751,-389.496457,-389.495513,-389.542399,38.263,-2298.9595426521,-2314.7188036781,-2328.945687726,-2131.9611999911 +gdb_76158,CC1(N)C(O)C1(C)C#N,2.09317,1.45026,1.20147,3.6213,77.28,-0.2375,0.0305,0.2681,1145.4758,0.15695,-419.202409,-419.192065,-419.191121,-419.236825,38.074,-1811.459095714,-1821.854409808,-1832.523317826,-1683.184333443 +gdb_88976,CC1CC1CC1OC1C,3.23762,0.84432,0.76907,1.7135,86.6,-0.2535,0.0883,0.3419,1611.9715,0.204047,-388.264732,-388.254552,-388.253608,-388.300879,37.359,-2147.433061895,-2161.4867534591,-2174.527645497,-1994.1188079971 +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_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_90805,CC1CN2C3C2C2C3N12,3.18623,1.81272,1.4573,0.2191,77.28,-0.213,0.0567,0.2697,950.0148,0.16126,-381.979729,-381.97273,-381.971786,-382.011147,28.844,-1808.4012443571,-1820.8962035651,-1831.565111583,-1678.501233776 +gdb_21509,c1ncn(n1)C(=O)N,5.29682,1.76635,1.32463,2.8587,56.46,-0.2821,-0.0362,0.2459,833.7777,0.086565,-410.904105,-410.897503,-410.896559,-410.93518,23.597,-1231.595599066,-1238.117300103,-1244.635863595,-1149.848119109 +gdb_38264,C1C2CC11OCCOC21,3.07037,1.78552,1.43436,0.3052,74.81,-0.2351,0.098,0.3331,954.2039,0.162184,-422.964083,-422.95749,-422.956546,-422.994658,28.095,-1822.7824956191,-1835.532223481,-1846.2011314991,-1692.457661445 +gdb_8277,C#CCN1CC(C1)O,5.36618,1.09903,1.00013,1.2934,70.85,-0.2284,0.0388,0.2673,1163.831,0.140714,-363.789262,-363.780998,-363.780054,-363.822222,30.552,-1605.000477097,-1614.9239044231,-1624.40744794,-1491.9327679321 +gdb_99732,COC(C(=O)N)C(=O)N,1.9871,1.47304,1.03091,5.7723,66.77,-0.2389,-0.0018,0.2371,1198.661,0.134248,-492.324012,-492.314075,-492.313131,-492.35932,35.442,-1614.7569870291,-1623.62933678,-1633.1122527881,-1499.9008772141 +gdb_22245,COCC(C)C(C)=NO,2.88064,0.81908,0.68857,0.4373,82.84,-0.2409,0.0158,0.2567,1700.6149,0.190291,-441.441645,-441.430228,-441.429284,-441.478847,39.966,-1973.1675375051,-1985.555192674,-1998.003088707,-1826.6366558971 +gdb_25091,N=C1C=CC(=O)OC=N1,3.67461,1.35702,0.99104,0.8107,72.22,-0.2833,-0.0935,0.1899,1084.9661,0.090614,-452.782012,-452.774735,-452.773791,-452.815765,26.131,-1412.0082016201,-1418.9961418441,-1426.1070738321,-1323.174262526 +gdb_13709,CC1CC1CCCO,5.46427,0.74726,0.70237,1.3684,79.26,-0.2608,0.0809,0.3417,1654.3821,0.19916,-350.19174,-350.181877,-350.180933,-350.227086,35.322,-2005.477975915,-2018.8414075791,-2031.289931121,-1860.788205713 +gdb_11447,OCC1COC(=O)O1,3.94673,1.57774,1.24143,3.9435,53.56,-0.2849,0.0336,0.3185,931.8257,0.107916,-456.858232,-456.851003,-456.850059,-456.890619,25.464,-1387.5416257101,-1395.447611601,-1403.152167103,-1293.7108324491 +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_98195,CC(C)(C(=O)NC)OC,2.41809,1.1724,0.96442,3.1386,80.18,-0.2383,0.0407,0.279,1364.7244,0.190873,-441.518159,-441.506695,-441.505751,-441.555411,40.297,-2021.1807611311,-2033.538923377,-2045.98681941,-1874.681254973 +gdb_124109,CC#Cc1c(nn[nH]1)C,3.485,0.97003,0.76605,4.9525,85.97,-0.2292,-0.023,0.2062,1456.2581,0.123915,-396.922853,-396.913547,-396.912603,-396.959962,31.474,-1624.449491043,-1632.8305012471,-1641.72042125,-1517.8689699201 +gdb_112169,CC1(N)C(CO)OC1=N,2.41491,1.25185,1.02672,0.457,73.1,-0.2487,0.0198,0.2685,1234.7788,0.158494,-456.334105,-456.324398,-456.323454,-456.368645,35.743,-1757.4236682151,-1768.218078033,-1778.8869860511,-1628.970693388 +gdb_121440,COC(=NCCO)C#N,2.11068,1.09432,0.7448,2.6166,74.37,-0.2669,-0.0585,0.2085,1472.2671,0.134304,-455.143401,-455.133465,-455.132521,-455.179397,34.039,-1638.097811793,-1646.9714165621,-1656.45433257,-1523.929451842 +gdb_127616,Cn1c2c(cn1)C=CC2,3.34043,1.62422,1.10798,2.5511,81.65,-0.2012,0.0002,0.2014,1063.1511,0.138743,-380.896302,-380.888801,-380.887857,-380.929181,28.251,-1756.392670928,-1766.79551513,-1776.278431138,-1640.780412768 +gdb_85283,CC1NC(=O)C2OC12C,2.58311,1.57121,1.17195,4.3635,72.11,-0.2397,0.0103,0.2501,1089.1567,0.147212,-439.119071,-439.110511,-439.109567,-439.15195,32.497,-1771.4346891671,-1782.060926573,-1792.1368385861,-1648.933009696 +gdb_86903,CC1CC(CC2CC2)C1,5.08965,0.66419,0.64989,0.1523,94.11,-0.2657,0.0898,0.3555,1874.5347,0.229124,-352.341464,-352.331674,-352.33073,-352.3769,37.316,-2331.916315332,-2347.9924684031,-2362.219352451,-2165.040964435 +gdb_109617,CCC1N(C)C1(C)C#N,2.5237,1.06191,0.9745,5.184,84.84,-0.2416,0.0296,0.2712,1366.5382,0.180158,-383.260146,-383.249551,-383.248607,-383.295811,37.935,-1984.0228156961,-1996.0383580281,-2007.893258056,-1843.4168740661 +gdb_5955,CCC(C)(C)OC=O,2.73862,1.41247,1.19379,4.2485,72.26,-0.2671,0.0121,0.2791,1123.5262,0.17357,-386.177898,-386.16802,-386.167076,-386.2123,35.414,-1860.4587634881,-1872.0350495201,-1883.297581052,-1728.2915628901 +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_39070,C1C2CC=CC=CCC12,2.46258,1.68424,1.19973,0.2252,89.51,-0.229,-0.0069,0.2221,1102.349,0.185415,-349.946054,-349.938277,-349.937332,-349.977922,31.847,-2084.47822147,-2098.2633391821,-2110.117611701,-1942.105842005 +gdb_27617,c1cnc(nc1O)C#N,3.52508,1.31038,0.95528,5.1175,70.4,-0.2867,-0.0778,0.2088,1106.7588,0.08019,-431.74211,-431.735326,-431.734382,-431.773572,25.228,-1375.041018921,-1381.449768338,-1387.967704321,-1291.402854347 +gdb_79281,CC1C2CC3C(N13)C2=O,2.98007,1.63669,1.49718,2.647,74.3,-0.2377,-0.0189,0.2189,958.3526,0.150141,-401.962574,-401.95557,-401.954626,-401.993743,28.393,-1809.9072659571,-1821.5105348761,-1831.586446889,-1686.5885697681 +gdb_80727,OC1C2CN(CC#N)C12,3.70769,1.06219,0.97515,5.3588,73.03,-0.2285,0.0257,0.2542,1219.4392,0.136015,-417.957358,-417.94907,-417.948125,-417.990704,30.901,-1658.030007669,-1667.938374779,-1677.420663278,-1542.45477254 +gdb_92157,OC1CC2OC3C1C23O,3.03275,1.5297,1.49771,2.5949,66.11,-0.2336,0.0607,0.2943,946.9228,0.136855,-458.916517,-458.909342,-458.908398,-458.947718,29.482,-1656.6011696761,-1667.207954303,-1676.690870311,-1539.7840942361 +gdb_6306,CC(NC(N)=O)C#N,3.93077,1.17291,1.04916,3.8462,63.0,-0.2676,0.0226,0.2902,1122.2785,0.118593,-396.036713,-396.027886,-396.026942,-396.070914,31.046,-1463.069863968,-1470.861643221,-1479.159194728,-1363.535641406 +gdb_34615,N#CC1=CCN2CCC12,3.18058,1.40726,1.07441,3.6896,80.41,-0.2344,-0.0459,0.1885,1104.5281,0.138592,-380.873148,-380.865796,-380.864851,-380.905213,28.145,-1741.863327542,-1752.359670585,-1761.841959084,-1625.740277056 +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_13510,CC(=O)C1OCC1O,3.19934,1.87403,1.37896,2.2103,60.82,-0.2452,-0.0394,0.2059,912.3143,0.129018,-420.868842,-420.86079,-420.859846,-420.901893,28.856,-1530.532729049,-1539.7000080301,-1548.590555542,-1424.003663664 +gdb_86407,CC1CC2(CO2)C(C)O1,2.3254,1.58669,1.21794,1.9969,78.17,-0.2411,0.0799,0.321,1131.654,0.181527,-424.222199,-424.213123,-424.212178,-424.256392,34.463,-1984.4099887491,-1997.3787172521,-2009.232989771,-1842.9845203651 +gdb_108106,COC12CC3CC1C2C3,3.36146,1.38683,1.35626,1.1057,80.92,-0.2331,0.0899,0.323,1071.3781,0.185043,-387.09215,-387.084576,-387.083631,-387.124034,30.885,-2039.4789235711,-2053.3907981011,-2065.24507062,-1896.860560578 +gdb_100992,CC1(CCC1)C(O)CO,2.54687,1.05424,1.02457,2.3774,81.03,-0.2532,0.0579,0.3111,1346.5549,0.204628,-425.411643,-425.401513,-425.400568,-425.446491,38.532,-2102.9451838311,-2117.0296233361,-2130.0698878651,-1948.5597720701 +gdb_68954,OC12CC1(C=O)C1OC21,2.63604,1.6364,1.34594,3.2204,66.72,-0.2464,-0.0301,0.2163,963.5682,0.110869,-457.706403,-457.698747,-457.697802,-457.738564,29.118,-1525.0953635641,-1533.623210874,-1541.919507363,-1422.2516585361 +gdb_62075,OC(CCC1CO1)C=O,4.66643,0.63543,0.61819,3.0607,73.78,-0.2671,-0.039,0.228,1797.2008,0.15663,-460.145914,-460.136263,-460.135319,-460.181794,34.065,-1800.2072318351,-1811.037409666,-1821.706317684,-1672.9553092341 +gdb_124162,CC#Cc1nc([nH]n1)O,6.51888,0.76434,0.68706,1.2915,76.75,-0.2251,-0.0059,0.2191,1569.2136,0.10157,-432.87594,-432.867401,-432.866456,-432.91191,29.726,-1458.677928477,-1465.762505087,-1473.4658055711,-1364.497612703 +gdb_82657,CC1C2CC3N1C2C3=O,4.18419,1.36143,1.31909,3.6706,75.38,-0.2428,-0.0179,0.2249,1014.9692,0.149236,-401.908579,-401.901463,-401.900519,-401.939935,28.625,-1776.024917502,-1787.557905413,-1797.633817426,-1652.8235654961 +gdb_118613,COCC(NC=O)C#N,2.14681,1.07755,0.80197,5.0829,71.67,-0.2721,0.0055,0.2776,1434.5834,0.134444,-455.165392,-455.155422,-455.154478,-455.201795,33.477,-1651.897362212,-1660.749631675,-1670.232547683,-1537.984398424 +gdb_92605,OC1CC2CCCC12O,2.12731,1.57815,1.44217,1.5239,76.58,-0.2368,0.0585,0.2953,1069.367,0.18339,-424.229789,-424.221215,-424.220271,-424.262632,34.25,-1989.1727820591,-2002.4565200801,-2014.311420108,-1846.900176525 +gdb_26206,Cc1c[nH]c(n1)N(C)C,3.74418,1.10319,0.86984,3.3173,84.74,-0.1744,0.0608,0.2352,1370.8916,0.170934,-399.36871,-399.358846,-399.357901,-399.403523,35.518,-1903.543531428,-1915.1286025861,-1926.3898791,-1768.780326097 +gdb_128495,COc1c(cno1)C#C,2.45537,1.52114,0.9449,2.147,74.69,-0.2214,-0.0055,0.2159,1169.7613,0.099543,-436.64038,-436.632077,-436.631132,-436.673696,29.773,-1471.737018276,-1478.9703145191,-1486.673615003,-1376.251483782 +gdb_99445,OCC(C#C)C#CC#C,3.37873,0.72698,0.61558,1.011,90.03,-0.2487,-0.0227,0.226,1719.0702,0.109023,-383.390139,-383.380366,-383.379422,-383.425247,35.123,-1599.988562714,-1607.189228489,-1615.486152487,-1499.5061740531 +gdb_48577,O=CC12CC(C1)(O2)C=O,5.31121,0.94655,0.9258,0.5897,67.92,-0.2603,-0.0582,0.2021,1232.8435,0.10898,-457.699603,-457.691132,-457.690188,-457.734214,29.577,-1520.8283023641,-1528.8447298391,-1537.141653837,-1419.521994386 +gdb_12732,CC1CC2CCC12C,2.60624,2.02151,1.66111,0.1664,81.38,-0.2547,0.0819,0.3366,951.9178,0.200286,-313.056242,-313.047865,-313.046921,-313.088666,32.776,-2057.127614196,-2071.4241517431,-2083.872675285,-1910.860286368 +gdb_129679,c1c(c(on1)N)NC=O,3.20083,1.27013,0.91376,5.1464,67.57,-0.2312,-0.018,0.2132,1175.8095,0.101856,-470.015654,-470.007505,-470.00656,-470.04929,28.8,-1409.67386814,-1417.002545751,-1424.705846235,-1313.772922688 +gdb_95598,CC1CNCC(=O)C1=O,2.21657,1.67339,1.02991,3.8746,73.07,-0.2242,-0.0697,0.1545,1151.9964,0.147728,-439.111467,-439.102733,-439.101789,-439.145261,32.133,-1766.663110731,-1777.1801615711,-1787.256073584,-1644.735601995 +gdb_92043,CC1=CC2NC2CC1O,2.55074,1.6029,1.27051,2.9752,80.8,-0.2278,0.0111,0.2389,1078.7313,0.173116,-403.145398,-403.137348,-403.136404,-403.177486,32.417,-1924.288351459,-1937.012351452,-1948.274255475,-1788.175374269 +gdb_5978,CCCC(C)(C)C=O,3.35032,1.0837,1.0257,2.6938,79.03,-0.2449,-0.0167,0.2282,1293.4203,0.196856,-350.230182,-350.219762,-350.218818,-350.26576,37.11,-2029.6006768931,-2042.6145860441,-2055.063109586,-1885.0564887791 +gdb_113030,CCN1CC(N=C1)C#N,4.18303,0.94282,0.87114,6.24,78.63,-0.2267,0.007,0.2337,1365.7913,0.148743,-398.150676,-398.141696,-398.140752,-398.185795,31.585,-1767.067854036,-1777.4305376621,-1787.506449675,-1645.867628231 +gdb_78444,OC1C2C1C1CC2C1=O,3.18155,1.43888,1.25659,2.6773,71.76,-0.2342,-0.0049,0.2293,1022.9851,0.13676,-421.792689,-421.785541,-421.784597,-421.823987,29.055,-1715.5738379871,-1726.1981928661,-1735.681108874,-1599.0736545921 +gdb_133530,CC(O)(C=O)C(F)(F)F,2.00538,1.64209,1.37032,2.0773,51.19,-0.2662,-0.047,0.2192,979.3857,0.093595,-605.33609,-605.326812,-605.325868,-605.370508,32.773,-1356.8558081011,-1363.476028051,-1371.179956044,-1261.8634956811 +gdb_70370,CC1(CC2CC12O)C#C,2.37746,1.54924,1.3548,1.1291,81.2,-0.2315,0.0443,0.2758,1063.5475,0.157043,-385.828161,-385.819215,-385.818271,-385.860994,35.362,-1874.1660700841,-1885.4398967781,-1896.108804796,-1745.5141749041 +gdb_109846,COC1C(C)C1OC=N,2.26398,1.20307,0.96869,4.1333,78.39,-0.2429,0.0304,0.2733,1323.9777,0.168506,-440.247572,-440.237392,-440.236448,-440.283251,35.673,-1851.7276032621,-1863.1143815761,-1874.376285599,-1717.611987219 +gdb_46229,O=C1CCC11NC1C#C,2.70217,1.37365,1.0984,4.031,77.78,-0.2365,-0.0346,0.2019,1127.1617,0.122307,-400.687546,-400.679096,-400.678152,-400.720986,31.492,-1637.667340619,-1646.5861260361,-1655.476046039,-1529.144679141 +gdb_72243,CC12C3COC1CC23O,2.4194,1.71561,1.47057,1.4253,74.65,-0.2349,0.0771,0.312,998.2635,0.15949,-422.999684,-422.991634,-422.99069,-423.031721,31.777,-1845.1224435281,-1856.957890777,-1867.626798795,-1715.715027512 +gdb_69975,CC12OC1C1CCC21O,2.48003,1.85775,1.38705,1.8321,74.56,-0.2365,0.0699,0.3064,998.9047,0.157743,-422.971827,-422.963555,-422.962611,-423.00398,32.894,-1827.6419253151,-1839.3380655661,-1850.006973584,-1698.307300343 +gdb_45908,C1CN=COC(=O)C=C1,2.48609,1.71357,1.20577,3.0617,72.22,-0.2676,-0.039,0.2287,1025.0244,0.125437,-437.91442,-437.906851,-437.905906,-437.946795,28.525,-1643.356964722,-1652.827958059,-1661.717250553,-1533.909982487 +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_84636,CC1C=CC2CN2C1=O,2.76929,1.72584,1.1766,3.3361,77.88,-0.2364,-0.0031,0.2333,1054.7882,0.148705,-401.964933,-401.957109,-401.956165,-401.99713,30.371,-1811.387559688,-1822.4762712271,-1832.55218324,-1688.7139427511 +gdb_71882,CC12CC3CC(C)(C1)C23,2.69393,1.65404,1.2669,0.1506,89.32,-0.2512,0.0896,0.3408,1113.5161,0.206258,-351.132946,-351.124618,-351.123674,-351.164929,34.462,-2201.412013584,-2216.6284793251,-2229.669371363,-2045.740835882 +gdb_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_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_96135,CC1CCCC2CC1O2,2.46417,1.63041,1.22868,1.5562,84.28,-0.2372,0.0802,0.3174,1132.9441,0.208749,-388.298694,-388.290621,-388.289676,-388.33077,33.143,-2168.7445225531,-2184.1203755801,-2197.160640109,-2012.875679516 +gdb_37477,C1CC2C3NC3C2CO1,3.28709,1.50674,1.25038,2.6255,77.48,-0.2245,0.0771,0.3016,1046.5702,0.174583,-403.098294,-403.091056,-403.090112,-403.129962,29.36,-1894.730167523,-1907.963704824,-1919.225608847,-1758.353636553 +gdb_96471,OC1COCCC2OC12,2.22833,1.86517,1.30265,3.2999,70.37,-0.2525,0.0713,0.3238,1018.8235,0.160791,-460.133975,-460.126204,-460.12526,-460.165997,30.867,-1792.7154018841,-1804.725296635,-1815.394204653,-1663.042549561 +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_128974,c1cnc2c(n1)c[nH]n2,4.03633,1.78302,1.23671,2.6577,74.08,-0.2422,-0.0716,0.1707,905.325,0.094887,-411.834549,-411.828946,-411.828002,-411.864443,22.592,-1420.776384877,-1428.814775167,-1435.925707155,-1329.416722058 +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_68194,CC12CC(C1)C(O2)C#C,3.46004,1.28179,1.16648,1.6623,81.61,-0.2431,0.0354,0.2785,1129.2657,0.158621,-385.841447,-385.833318,-385.832374,-385.873691,32.624,-1882.5031546581,-1894.2896562051,-1904.958564223,-1753.4816566771 +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_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_79037,OC1C2C3C4OC4C2C13,4.69611,1.35931,1.29232,3.0485,70.21,-0.2504,0.0751,0.3255,983.4685,0.137605,-421.745648,-421.739192,-421.738248,-421.776156,27.108,-1686.0551871181,-1697.113778225,-1706.596694233,-1569.0592716131 +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_119721,COCC12COC1C2O,3.66788,0.96732,0.87086,2.2176,72.34,-0.2356,0.0586,0.2943,1380.0757,0.157648,-460.092929,-460.08379,-460.082846,-460.127376,33.204,-1766.9586674701,-1778.1101299091,-1788.7790379271,-1638.8075244721 +gdb_20080,CC1C(C)C1C1CC1,3.07365,1.43122,1.18284,0.1222,82.82,-0.2387,0.0858,0.3244,1143.9859,0.199676,-313.047375,-313.038178,-313.037233,-313.081439,34.235,-2051.563491893,-2065.3454720601,-2077.793368093,-1906.325278825 +gdb_117186,COCC(=O)C(O)CO,2.10378,1.11565,0.87516,2.577,68.81,-0.2541,-0.0404,0.2138,1387.0477,0.156116,-497.290926,-497.280532,-497.279587,-497.32731,36.304,-1754.5277141801,-1764.891025315,-1775.5593058241,-1627.3360324431 +gdb_12972,CC1OC2C(O)C12O,2.38496,2.29049,1.78787,1.1463,60.02,-0.23,0.0644,0.2945,829.7037,0.128744,-420.820429,-420.812585,-420.811641,-420.85201,29.926,-1500.1531358321,-1509.450936685,-1518.341484197,-1392.701632217 +gdb_76666,CC1C(O)C1NC(N)=O,2.85351,0.94059,0.90179,2.8409,73.88,-0.2221,0.0537,0.2758,1397.6904,0.158564,-456.362523,-456.352518,-456.351574,-456.398268,36.441,-1775.2562189771,-1785.863631113,-1796.5325391311,-1647.559392495 +gdb_124984,Cc1cnoc1CC=O,2.94786,1.21315,0.93161,1.4069,72.62,-0.2492,-0.0442,0.205,1219.8214,0.122834,-437.896168,-437.887394,-437.88645,-437.931382,30.152,-1631.9036704541,-1640.618515446,-1649.5084354491,-1524.23818627 +gdb_98860,OCC(=O)C1NCC1O,3.39098,1.0124,0.92316,3.7503,69.51,-0.2421,-0.0422,0.1999,1307.915,0.146559,-476.198671,-476.189574,-476.18863,-476.233316,33.186,-1684.708552804,-1694.997190368,-1705.073102381,-1563.059030555 +gdb_179,CC(=NO)CO,5.71908,2.66918,1.86162,1.9975,49.13,-0.2502,0.0066,0.2567,639.6693,0.105605,-323.58568,-323.578268,-323.577324,-323.617025,25.106,-1148.6138089061,-1155.515780397,-1162.628594912,-1065.901847616 +gdb_46293,O=C1OCC11CN=CN1,3.2678,1.37925,1.25841,3.1559,65.58,-0.2392,-0.0107,0.2284,1008.2838,0.114513,-453.972551,-453.965213,-453.964269,-454.004807,27.116,-1531.2305190571,-1539.9572867201,-1548.254210718,-1428.0862372181 +gdb_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_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_64118,CC1(CCC(O1)(C)C)C,2.50205,1.27417,1.21091,1.264,88.35,-0.2351,0.0713,0.3064,1257.7821,0.22694,-389.52771,-389.517404,-389.51646,-389.562154,40.497,-2312.1115037831,-2327.8632347011,-2342.090118749,-2144.3576402861 +gdb_2085,C1COC(=O)OC1,5.03048,2.70264,1.87228,5.7583,50.52,-0.2791,0.0416,0.3207,652.3257,0.103543,-381.635659,-381.62967,-381.628726,-381.665914,21.338,-1288.398968764,-1296.194513071,-1303.306700077,-1202.613468392 +gdb_5522,CCc1c(nc[nH]1)C,3.08943,1.79422,1.23282,3.4612,74.8,-0.2061,0.0377,0.2438,1017.7916,0.154862,-344.040277,-344.031885,-344.030941,-344.073702,30.249,-1750.2437102371,-1760.975369155,-1771.051908677,-1630.7302286241 +gdb_92742,NC1CN=C(N)NC1=O,2.47304,1.53536,1.13306,3.1982,71.4,-0.2334,-0.0071,0.2264,1092.018,0.139226,-451.3761,-451.367766,-451.366822,-451.408852,31.984,-1623.243418745,-1633.121665423,-1642.604581431,-1506.679229432 +gdb_129901,c1c(nnc(n1)C#N)N,6.04524,1.07476,0.91276,8.0041,74.66,-0.2557,-0.0869,0.1689,1159.7416,0.07897,-427.869619,-427.862287,-427.861343,-427.901514,26.909,-1294.178954163,-1300.243201139,-1306.761137122,-1210.45231082 +gdb_34656,C#CC1=CCCCOC1,3.2268,1.16216,0.90467,1.6608,87.87,-0.2269,-0.0237,0.2033,1293.8112,0.159612,-385.861504,-385.852938,-385.851994,-385.894888,32.854,-1895.0891026711,-1906.6013827851,-1917.270290803,-1766.7829649501 +gdb_82636,CC12C3OC(C1O)C23O,2.38767,1.76152,1.35335,2.2147,67.32,-0.2315,0.0615,0.293,991.7472,0.134745,-458.890026,-458.88192,-458.880976,-458.922212,31.63,-1639.9778287571,-1650.000402505,-1659.483318513,-1523.778849682 +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_46555,C1CC2(C1)CNC(=O)N2,4.03566,1.13765,1.05642,4.0406,75.64,-0.2417,0.0603,0.302,1184.9353,0.162296,-419.252543,-419.24474,-419.243796,-419.284849,30.836,-1842.91863192,-1854.908446383,-1865.577354401,-1713.3198256591 +gdb_45990,C1C(=O)C=CNC(=O)O1,3.49186,1.34444,1.00945,3.8293,68.18,-0.2538,-0.066,0.1878,1086.3986,0.102781,-473.882765,-473.875407,-473.874463,-473.91507,27.199,-1487.1599344781,-1494.985599217,-1502.68952721,-1390.7839647131 +gdb_122340,CC1C(CCCO)N1C,3.33096,0.68225,0.64177,2.6206,86.66,-0.2113,0.0773,0.2886,1857.6571,0.215252,-405.511678,-405.500425,-405.49948,-405.548825,40.059,-2153.4471081511,-2167.7154077931,-2181.348668327,-1993.7667754481 +gdb_69608,CC12CC1C1(CN21)C#N,3.32253,1.26203,1.20734,4.699,78.08,-0.2441,-0.0025,0.2416,1098.5795,0.135388,-380.802108,-380.794166,-380.793222,-380.834322,30.952,-1697.285088182,-1707.4112009151,-1716.894116923,-1581.2555365371 +gdb_4964,Cc1ccncc1C,3.22339,2.18358,1.323,2.757,77.28,-0.2452,-0.015,0.2302,923.656,0.143862,-326.800565,-326.793142,-326.792198,-326.831991,27.97,-1748.769064087,-1759.220853991,-1768.704397508,-1634.9947797881 +gdb_50211,O=CC1CN2C3CC1C23,3.51352,1.48698,1.27779,1.3657,74.64,-0.2396,-0.0243,0.2153,1002.4559,0.149283,-401.917158,-401.910039,-401.909094,-401.948935,27.982,-1781.408317213,-1792.939422597,-1803.014707101,-1658.4711464961 +gdb_119966,CCC1C(C)C1COC,2.91477,0.80854,0.75255,0.9422,90.6,-0.2468,0.0788,0.3256,1706.976,0.226897,-389.471993,-389.460642,-389.459698,-389.509332,40.323,-2277.1485848301,-2292.2445688431,-2306.471452891,-2111.211359888 +gdb_36985,C(OC1CC1)C1CCO1,5.74592,0.68735,0.64843,1.2217,79.76,-0.2455,0.0774,0.3228,1765.249,0.18173,-424.176467,-424.167173,-424.166229,-424.212346,33.338,-1955.7127471611,-1968.544678702,-1980.39957873,-1815.3452589511 +gdb_73246,OC12CNC1COC2=O,2.27669,1.94006,1.43937,3.6231,63.98,-0.2472,-0.0027,0.2446,940.561,0.125734,-475.034154,-475.026648,-475.025704,-475.066153,28.752,-1581.8152745651,-1591.32517346,-1600.215093463,-1471.876325274 +gdb_46742,O=C1CNC2C3NC3C12,2.73653,1.83021,1.42416,3.4947,70.46,-0.2097,-0.0146,0.1951,935.9915,0.13849,-417.964811,-417.957849,-417.956905,-417.996257,27.885,-1662.706832246,-1673.44727629,-1682.930192298,-1545.9393300171 +gdb_87036,NC1CC1(C#N)C(N)=O,2.16247,1.55889,1.05635,0.6541,72.18,-0.2452,0.008,0.2532,1131.5563,0.124221,-434.1017,-434.0924,-434.091456,-434.135701,34.003,-1600.001740403,-1608.385888152,-1617.275808155,-1491.214897636 +gdb_87574,CC1NC11C2OC2C1O,2.60981,1.44208,1.24609,0.5396,71.64,-0.24,0.0728,0.3128,1083.8324,0.146686,-439.011769,-439.003386,-439.002442,-439.044706,31.994,-1704.1017184491,-1714.839024948,-1724.914936961,-1581.6364345 +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_71132,OC12CC3C(C1)C3OC2,2.77963,1.8368,1.57411,1.2073,72.92,-0.2235,0.0681,0.2916,921.388,0.161929,-423.025737,-423.018671,-423.017727,-423.056749,29.531,-1861.4709355051,-1873.9238516101,-1884.592759628,-1731.4203227641 +gdb_30505,CN=C1NC=CN=C1O,3.08814,1.50572,1.01859,1.7207,80.7,-0.1877,-0.0333,0.1543,1120.0898,0.125964,-434.101349,-434.093236,-434.092292,-434.134236,30.363,-1599.781484744,-1608.910485676,-1617.800405679,-1490.295596951 +gdb_116049,OCC1CCC=CC=C1,3.10796,1.1001,0.85554,1.7692,88.55,-0.2079,-0.0185,0.1894,1372.3142,0.184166,-387.098875,-387.089986,-387.089042,-387.132985,33.861,-2043.6989215961,-2056.7856217911,-2068.640521819,-1902.477393637 +gdb_103547,COC1(C)C=CCC1O,2.05533,1.58574,1.32113,2.3954,79.82,-0.248,0.0062,0.2542,1123.4688,0.181224,-424.22837,-424.218825,-424.217881,-424.262483,36.179,-1988.2823467881,-2000.95677357,-2012.811673598,-1846.8066776841 +gdb_14157,OC1CC11COCO1,3.99838,1.6548,1.47133,2.2218,60.73,-0.2442,0.0704,0.3146,884.1563,0.130374,-420.845534,-420.838115,-420.837171,-420.877609,27.443,-1515.9067492771,-1525.471241455,-1534.361788967,-1408.7652351081 +gdb_92414,CC1CC2COC12C=O,2.07274,1.6721,1.31875,2.5982,75.82,-0.2437,-0.0386,0.2051,1077.0843,0.158003,-423.005541,-422.996906,-422.995962,-423.039053,32.048,-1848.7977637411,-1860.2661182251,-1870.9350262431,-1720.3159235001 +gdb_13726,COCCC1CC1C,5.50244,0.7883,0.73967,0.9562,80.0,-0.2492,0.0916,0.3407,1614.2538,0.198787,-350.184973,-350.175127,-350.174183,-350.220366,34.822,-2001.2316225121,-2014.605721829,-2027.054245371,-1856.571345233 +gdb_12828,OC12CC1OCCC2,3.30733,2.01593,1.58243,2.0959,67.29,-0.2374,0.0794,0.3168,860.9429,0.154704,-384.926091,-384.91883,-384.917886,-384.957128,28.944,-1702.790224639,-1714.2315962361,-1724.308135758,-1581.8824180281 +gdb_33940,C#CC12NC1CC1CC21,3.26055,1.41869,1.23102,1.1927,82.49,-0.2291,0.0334,0.2625,1063.1123,0.148911,-364.749015,-364.741554,-364.74061,-364.780541,30.701,-1812.572924189,-1823.8900490041,-1833.965961017,-1689.7342723851 +gdb_28332,c1c(cn2c1NCC2)O,4.76704,1.20829,0.98186,2.7653,76.26,-0.1613,0.0618,0.2231,1161.1386,0.138981,-418.029573,-418.021903,-418.020959,-418.0615,29.836,-1703.3455701041,-1713.6417377761,-1723.124653784,-1586.8798997041 +gdb_73020,CC12CCC1C2C1CC1,2.7461,1.18095,1.01148,0.2542,90.72,-0.2379,0.0922,0.3301,1323.2024,0.206217,-351.117312,-351.108352,-351.107408,-351.151147,35.094,-2191.6015378781,-2206.4214179311,-2219.462309969,-2037.092506844 +gdb_40615,C1OC1C1C2C3NC3C12,3.70986,1.27461,1.15307,3.6481,74.61,-0.2149,0.0628,0.2777,1095.9697,0.147872,-401.821152,-401.813769,-401.812825,-401.853518,29.265,-1721.1636881591,-1732.5291311671,-1742.60504318,-1598.5961202431 +gdb_75955,CC1C(=O)CCCC1=O,1.94505,1.90263,1.06604,3.5601,76.23,-0.2466,-0.0357,0.2109,1143.4553,0.159126,-423.09011,-423.081395,-423.08045,-423.123728,32.555,-1901.8655723621,-1913.283726126,-1923.952006635,-1773.4502480751 +gdb_117094,CC(C#N)C(=O)CCO,2.56727,0.93071,0.71107,3.1373,73.08,-0.2697,-0.0377,0.2319,1554.7447,0.144465,-439.113569,-439.103044,-439.1021,-439.150769,35.814,-1767.982134649,-1777.3753168701,-1787.451228883,-1648.191921567 +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_59347,CC(O)C1CN(C)C1=O,2.87543,1.17836,1.04472,2.5338,77.03,-0.2442,0.0305,0.2747,1257.3418,0.169921,-440.312554,-440.302669,-440.301725,-440.347568,35.473,-1892.5043931,-1904.0762865691,-1915.338190592,-1757.9714835721 +gdb_26687,Cc1c(c(oc1N)C)O,2.24806,1.59462,0.94864,0.9966,77.34,-0.1866,0.0316,0.2182,1228.7391,0.145396,-439.120968,-439.110593,-439.109649,-439.156912,36.054,-1772.6250737401,-1782.112382311,-1792.188294324,-1652.046709354 +gdb_61362,CC(OC(=N)C#C)C=O,3.73473,0.84679,0.76079,3.268,75.07,-0.2602,-0.0396,0.2206,1470.411,0.120197,-437.861771,-437.851999,-437.851054,-437.897335,34.055,-1610.319243381,-1618.407834391,-1627.297126885,-1502.873387347 +gdb_50256,O=CC1OC2CC(=O)C12,2.3775,1.75363,1.33274,3.6371,65.46,-0.2547,-0.0461,0.2086,968.7226,0.110398,-457.742459,-457.734651,-457.733707,-457.775821,28.181,-1547.7208280681,-1556.15329401,-1564.450218008,-1445.630761349 +gdb_22658,ON=C1CCC(C1)C=O,5.05455,0.80364,0.72111,2.3312,77.1,-0.2479,-0.0264,0.2215,1502.5247,0.146725,-439.071845,-439.063015,-439.062071,-439.106136,32.331,-1741.799949133,-1752.2567591091,-1762.332671122,-1620.18431237 +gdb_108083,CCC12CC3CC1C23O,2.52759,1.43321,1.19752,1.1376,82.47,-0.2287,0.0736,0.3023,1160.0751,0.1825,-387.040683,-387.03205,-387.031106,-387.073773,33.928,-2007.1829178681,-2020.4302603671,-2032.285160395,-1865.3213307291 +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_58713,CN(C)C1(COC1)C#C,2.03305,1.50652,1.23047,2.0534,80.74,-0.2258,0.0366,0.2624,1154.1699,0.168512,-403.068853,-403.059098,-403.058154,-403.103194,36.089,-1876.255675054,-1887.9097722021,-1899.171676225,-1741.556475641 +gdb_54067,CC(=O)C(OC=N)C#N,2.24002,1.15306,0.89602,1.9718,69.26,-0.2803,-0.0579,0.2225,1303.4086,0.108896,-453.956817,-453.946863,-453.945919,-453.993911,32.679,-1521.3572924511,-1528.44249657,-1536.739420568,-1421.2488991541 +gdb_17738,C1NC11C2C3OC2C13,6.39656,1.67793,1.61476,1.9375,64.66,-0.2316,0.0752,0.3068,802.7434,0.119432,-362.523887,-362.518026,-362.517082,-362.553634,23.907,-1438.817896136,-1448.4721221011,-1456.769673608,-1337.104962326 +gdb_125437,Cc1nc(no1)CC#C,4.01137,0.99284,0.86488,1.7599,72.61,-0.2692,-0.0218,0.2474,1324.7679,0.111138,-416.787965,-416.779331,-416.778387,-416.822436,30.344,-1552.076995546,-1559.9911390541,-1568.288063052,-1450.578669814 +gdb_6094,CC(C)OCC(=O)C,4.19413,1.00241,0.85857,2.9605,72.69,-0.2423,-0.01,0.2323,1374.7742,0.172598,-386.161316,-386.151033,-386.150089,-386.198001,35.451,-1850.0534092501,-1861.375554137,-1872.638085669,-1719.318811699 +gdb_66348,CC1(CCCCO1)C#C,2.24047,1.44447,1.34329,1.1711,83.77,-0.2512,0.0433,0.2946,1131.3242,0.182347,-387.074442,-387.065513,-387.064568,-387.107317,35.427,-2028.366994199,-2041.4285940341,-2053.282866553,-1886.3704926251 +gdb_90859,CC1CC2C3N2CC3=C1,3.68841,1.42235,1.20822,1.5833,85.14,-0.2244,-0.0105,0.2139,1085.7455,0.172535,-365.929804,-365.922352,-365.921407,-365.961197,30.751,-1925.677028876,-1938.7769067601,-1950.038183274,-1789.3839566031 +gdb_10786,C1CC(=O)C=CC1=O,4.76246,1.58851,1.22976,0.0809,65.88,-0.2581,-0.0958,0.1622,914.1856,0.107986,-382.594929,-382.588144,-382.5872,-382.626251,25.167,-1495.668329009,-1503.8541839141,-1511.558739416,-1401.6812860071 +gdb_108419,CCC12CCC1C=CC2,2.54764,1.48926,1.16451,0.1433,89.71,-0.2329,0.0285,0.2615,1181.8441,0.207189,-351.166429,-351.157841,-351.156897,-351.199346,34.236,-2222.422897431,-2237.4762108321,-2250.51710287,-2067.3378131351 +gdb_37720,C1C2C3C4C1N2CCN34,3.11341,2.13129,1.71668,0.4668,77.27,-0.2014,0.0828,0.2842,857.4157,0.164125,-382.010165,-382.004067,-382.003123,-382.040543,26.161,-1827.500108281,-1840.5604530981,-1851.229361116,-1696.9474883401 +gdb_27843,c1c(nc(=O)oc1N)N,2.12534,1.85286,0.99044,7.3586,70.8,-0.2221,-0.0164,0.2057,1103.6526,0.101772,-470.090246,-470.082086,-470.081142,-470.122698,30.953,-1456.481019468,-1463.80279448,-1471.506722473,-1359.83710336 +gdb_28964,Cc1cnccc1C#N,2.95682,1.50234,1.00234,1.832,81.15,-0.2734,-0.0722,0.2012,1110.646,0.114636,-379.752544,-379.744805,-379.743861,-379.785212,28.188,-1666.52585202,-1675.002243592,-1683.29916759,-1564.152151233 +gdb_24731,c1c2n(cn1)CCOC2,3.6616,1.54783,1.12977,3.4036,73.8,-0.2169,0.027,0.2439,1034.7716,0.140581,-418.044071,-418.037257,-418.036313,-418.075418,26.584,-1712.443195586,-1723.276510962,-1732.75942697,-1595.613569966 +gdb_33511,N#CC1(CC2CO2)CC1,2.70468,1.18984,0.92647,5.6457,76.72,-0.2717,0.0354,0.3072,1281.6355,0.146956,-401.92506,-401.916257,-401.915313,-401.959466,32.092,-1786.366893331,-1796.841273559,-1806.917185572,-1665.0794437751 +gdb_89613,CC1CC2(CN12)C(N)=O,3.79696,1.12425,1.00129,2.705,76.11,-0.2377,0.0188,0.2565,1235.1936,0.159639,-419.20376,-419.194967,-419.194022,-419.237176,33.589,-1812.306860373,-1823.6754409261,-1834.3437214351,-1683.404589102 +gdb_121372,COCC1OCOC1C,3.29243,1.01354,0.84702,1.6003,75.35,-0.2513,0.0762,0.3275,1415.227,0.181721,-461.351034,-461.341299,-461.340355,-461.386998,34.44,-1928.5792580011,-1941.133830564,-1952.988730592,-1788.009084384 +gdb_21955,C(CO)c1n[nH]nn1,7.06199,1.06627,0.99462,1.3936,58.8,-0.2706,-0.0288,0.2418,1118.6723,0.108877,-412.020443,-412.013037,-412.012092,-412.053597,25.449,-1304.256121194,-1312.050410483,-1319.754338476,-1210.442270676 +gdb_16092,N#CC12CN1C=NC2,4.6565,1.81466,1.54393,3.4698,62.88,-0.2719,-0.0269,0.245,796.2708,0.097488,-357.632018,-357.625773,-357.624828,-357.662361,23.524,-1346.13858189,-1353.774111402,-1360.88504339,-1257.81041505 +gdb_104207,CC1(CO)COC11CC1,2.60796,1.24579,1.19682,2.0847,78.28,-0.2244,0.0677,0.2921,1184.3487,0.180436,-424.187218,-424.177581,-424.176637,-424.221576,36.196,-1962.45909642,-1975.075792374,-1986.9306924021,-1821.137167021 +gdb_9218,COC(=O)CNC=O,7.20285,0.90321,0.81065,3.6395,59.88,-0.2523,-0.0038,0.2485,1335.8558,0.117325,-436.993677,-436.98471,-436.983765,-437.029318,29.272,-1460.2636437201,-1467.967571713,-1476.264495711,-1361.737200612 +gdb_69891,CC12CC1C1CC21C=O,2.85842,1.51247,1.14578,3.3274,81.42,-0.2181,-0.0204,0.1977,1099.9366,0.158131,-385.839339,-385.831089,-385.830144,-385.871751,32.417,-1881.1803656861,-1892.8909386441,-1903.559219153,-1752.2642892171 +gdb_59296,CC(C)C1C=CCC1C,2.50642,1.25661,0.96233,0.1383,93.84,-0.2321,0.0278,0.2599,1364.0723,0.229008,-352.377955,-352.368107,-352.367163,-352.412057,38.542,-2354.814746251,-2370.8545038001,-2385.081387848,-2187.1022983481 +gdb_106051,COC12C3CC(C13)C2O,2.60731,1.64935,1.30968,1.2561,74.98,-0.2348,0.0741,0.3089,1039.4333,0.158758,-422.958136,-422.949799,-422.948855,-422.990894,32.115,-1819.0506995961,-1830.7060517621,-1841.37495978,-1690.0957175691 +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_119455,OCCC12CN1C(=O)C2,4.88452,0.8108,0.76618,4.9392,72.84,-0.2473,-0.0099,0.2374,1472.5925,0.146436,-439.060562,-439.051663,-439.050719,-439.094893,32.488,-1734.719765086,-1745.1332769411,-1755.209188954,-1613.129228683 +gdb_27533,CC1=NC(=CN1)C1CO1,5.36024,0.94897,0.85435,3.4588,76.58,-0.2118,0.0282,0.24,1350.9822,0.136703,-418.031366,-418.022996,-418.022052,-418.065217,30.301,-1704.470693741,-1714.327605113,-1723.810521121,-1589.212350657 +gdb_69804,OC12CC1N1CC1C2=O,2.67993,1.91067,1.31861,2.1475,68.55,-0.2382,-0.045,0.1932,946.2336,0.124314,-437.849048,-437.841697,-437.840753,-437.880619,29.166,-1602.335446374,-1611.9432366731,-1620.833156676,-1492.3839469031 +gdb_80415,CN1C2CC(O)(C2)C1=O,2.60748,1.76965,1.27216,3.5303,72.65,-0.2394,0.0233,0.2627,1018.1034,0.148371,-439.097746,-439.089585,-439.088641,-439.130605,31.173,-1758.053059742,-1768.929673239,-1779.005585252,-1635.538830091 +gdb_109791,CCN1C(C)C1C1CO1,1.96011,1.34541,0.9253,1.6047,83.48,-0.2189,0.0746,0.2935,1360.93,0.192316,-404.292584,-404.282525,-404.281581,-404.328289,36.499,-2016.306271219,-2029.5467111191,-2041.994607152,-1869.09203231 +gdb_27519,OC1=NC(=N)OC(=O)O1,2.1496,2.03442,1.04521,2.7967,57.06,-0.2867,-0.0462,0.2404,1009.1763,0.066003,-525.886733,-525.879714,-525.87877,-525.918893,25.434,-1204.7124859971,-1210.083963037,-1216.008903015,-1127.737839494 +gdb_64396,CC1(O)COCC1C#N,2.2256,1.55331,1.14868,3.4014,71.53,-0.2669,0.0269,0.2938,1106.5916,0.147289,-439.101496,-439.092635,-439.091691,-439.13538,33.077,-1760.4062184921,-1770.843575689,-1780.9194877021,-1638.535185566 +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_85399,C1C(CC(=O)NC1=O)O,1.93651,1.69844,0.93331,2.7701,66.78,-0.2598,-0.0288,0.231,1176.1413,0.125379,-475.105113,-475.097068,-475.096124,-475.137979,30.202,-1626.3426856961,-1635.51435724,-1644.404277243,-1516.947786708 +gdb_99535,CCC(C#C)C(C)C#C,2.16309,1.20677,0.82854,0.9215,90.37,-0.2549,0.0461,0.301,1441.0307,0.178387,-349.894124,-349.883163,-349.882219,-349.930136,40.208,-2051.8916791,-2063.6788081561,-2075.533708184,-1912.1196969311 +gdb_32948,COCc1ccc([nH]1)N,4.06111,0.86977,0.73847,1.0462,82.1,-0.1773,0.0468,0.2241,1550.5075,0.159796,-419.226234,-419.216677,-419.215733,-419.261429,34.328,-1826.409497639,-1837.2986613161,-1847.967569334,-1698.6235648791 +gdb_4957,c1coc(=O)c(=O)o1,3.29098,2.62383,1.45989,4.982,50.81,-0.2657,-0.0822,0.1836,746.6396,0.060379,-454.458688,-454.452566,-454.451622,-454.489415,21.948,-1137.5094096421,-1142.5558370201,-1147.888408502,-1069.3788749851 +gdb_108175,OCC12NC=NC1C2O,2.66013,1.44403,1.25128,2.6498,68.1,-0.2207,0.0167,0.2374,1049.7849,0.136723,-455.119896,-455.111655,-455.110711,-455.152718,31.445,-1623.348212748,-1633.285445272,-1642.76836128,-1507.188139231 +gdb_46515,O=C1CCC2(CO2)CO1,3.97552,1.16863,1.01719,3.0369,68.02,-0.2671,0.0086,0.2756,1153.4974,0.136691,-458.982395,-458.974729,-458.973785,-459.015141,29.215,-1697.9402075781,-1708.2388852861,-1717.721801294,-1582.0926335431 +gdb_44416,N=C1OC2C3CC12OC3,3.63688,1.53815,1.5145,3.7343,71.36,-0.2499,0.0081,0.2581,921.5317,0.125211,-437.77061,-437.764077,-437.763133,-437.801302,26.899,-1553.114895432,-1563.235988093,-1572.125908096,-1442.6118155501 +gdb_131646,OCC1=CC(=N)C=NN1,3.71707,1.12793,0.88832,3.0737,78.54,-0.2066,-0.0303,0.1764,1252.0638,0.126769,-434.068229,-434.060274,-434.05933,-434.101075,29.904,-1578.998386664,-1588.2265340181,-1597.116454021,-1469.486771002 +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_11525,CC(CC1CO1)C=O,4.01148,1.05648,0.9448,3.5918,69.27,-0.2485,-0.0224,0.2261,1247.9518,0.151203,-384.926801,-384.917749,-384.916804,-384.962124,31.135,-1703.2357560291,-1713.5532590071,-1723.62917102,-1585.0174529921 +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_20612,Cc1cn[nH]c1C#N,3.41855,1.97668,1.26228,2.2136,67.55,-0.2609,-0.0411,0.2198,890.9377,0.097532,-357.686446,-357.67923,-357.678285,-357.718776,25.25,-1380.292641742,-1387.318860015,-1394.429792003,-1293.211335285 +gdb_88603,CC1OC1C1C(C)C1O,2.73758,1.27584,1.13733,2.7507,78.53,-0.2319,0.0761,0.308,1200.0961,0.181164,-424.193321,-424.183769,-424.182824,-424.227591,35.824,-1966.2887838471,-1978.958818066,-1990.813090585,-1824.911633656 +gdb_98856,COC(=O)C1OCC1C,2.93516,1.17598,1.01678,2.9904,71.8,-0.2497,0.0038,0.2535,1252.0121,0.157645,-460.173234,-460.163537,-460.162593,-460.209024,33.562,-1817.350777715,-1828.152090132,-1838.8209981501,-1690.042379304 +gdb_49840,O=CN1CC(=O)C1C#C,2.22052,1.45188,0.94388,2.0552,70.9,-0.2603,-0.054,0.2063,1173.5745,0.098246,-436.66342,-436.654822,-436.653878,-436.697709,30.146,-1486.194825636,-1493.2430067241,-1500.946934717,-1391.319857399 +gdb_28549,Cc1ccc(n1C=O)C,2.32331,1.73332,1.00503,2.2896,83.08,-0.2098,-0.0309,0.1789,1165.3174,0.1477,-402.020179,-402.011491,-402.010547,-402.053224,32.395,-1846.0549219021,-1856.6014656651,-1866.677377678,-1723.9134325971 +gdb_42876,O=C1C2CC1OC(=O)N2,3.1104,1.4622,1.45194,4.4428,61.95,-0.2461,-0.0508,0.1952,934.0529,0.101941,-473.851005,-473.843987,-473.843043,-473.882613,26.795,-1467.2302486381,-1475.2692664371,-1482.9731944301,-1370.4169051 +gdb_101429,CC(CO)C1CCC1O,2.36356,1.16186,0.86325,0.5088,81.42,-0.2511,0.0684,0.3195,1406.8014,0.204847,-425.409218,-425.398951,-425.398007,-425.444407,38.447,-2101.4234745061,-2115.421945278,-2128.462837316,-1947.252043314 +gdb_122963,CCCCOC(C)CC,3.04517,0.59347,0.52088,0.9283,94.45,-0.2457,0.0878,0.3334,2282.1214,0.249156,-390.705133,-390.692879,-390.691934,-390.744166,43.194,-2423.103413176,-2439.4098620501,-2454.822110599,-2244.858226708 +gdb_80981,CC1C2CC1(C)N=CO2,2.4583,1.8521,1.36357,1.8921,78.04,-0.2415,0.0204,0.2619,1020.3353,0.171977,-403.154451,-403.146451,-403.145507,-403.186244,32.225,-1929.9691904361,-1942.7245658791,-1953.986469902,-1793.6710980911 +gdb_36016,C#CC(CC#N)CC#N,3.22603,0.90299,0.75864,3.562,75.29,-0.2927,-0.0025,0.2902,1424.6023,0.110784,-379.662918,-379.653494,-379.65255,-379.698079,32.68,-1610.284730386,-1617.7037692931,-1626.000693291,-1509.4754095361 +gdb_7007,CC1CC(C)C1(C)O,2.54308,1.79034,1.44256,1.2612,77.9,-0.2472,0.0722,0.3193,1027.7855,0.198195,-350.209463,-350.199977,-350.199033,-350.242533,36.446,-2016.5993179221,-2030.1993204791,-2042.647844021,-1870.481337236 +gdb_73518,OC12CCC=C1C1OC21,3.18218,1.68843,1.35029,2.2662,73.98,-0.2313,-0.0003,0.231,960.8446,0.136582,-421.768838,-421.76181,-421.760866,-421.799876,28.922,-1700.6071208281,-1711.3067767871,-1720.789692795,-1583.943785093 +gdb_2973,CC(C#N)C1CN1,3.54863,2.47036,1.72276,3.1562,60.52,-0.2571,0.0244,0.2815,752.6303,0.125626,-304.687547,-304.680263,-304.679319,-304.718937,25.97,-1433.093131529,-1441.8537846781,-1450.151963694,-1334.800749278 +gdb_68749,CC12CC1(C)C(=O)CO2,2.39292,1.72886,1.22881,2.3703,75.99,-0.2327,-0.018,0.2147,1069.7566,0.157391,-423.04605,-423.037082,-423.036137,-423.079387,33.732,-1874.2175258221,-1885.4769198091,-1896.145200318,-1745.6258715061 +gdb_130408,[NH3+]CC1=C([O-])ON=C1O,2.45157,1.58217,0.9823,4.9734,63.83,-0.2182,0.0268,0.2451,1125.472,0.114209,-491.07904,-491.07116,-491.070216,-491.111475,29.729,-1461.3774721951,-1469.7635024711,-1478.0604264691,-1358.0894907951 +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_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_19950,C1CC1N2CCC2=O,3.74897,1.70682,1.2755,3.4207,70.23,-0.2372,0.0356,0.2728,965.272,0.14294,-363.869335,-363.861756,-363.860812,-363.902076,27.683,-1655.247005254,-1665.600276245,-1675.083819762,-1542.041871618 +gdb_80219,CC1C2CC(=O)C12C=O,2.0857,1.6026,1.18601,3.0814,75.3,-0.2454,-0.0393,0.2061,1100.2933,0.134075,-421.832908,-421.824274,-421.82333,-421.866365,31.561,-1740.811622458,-1750.5034989631,-1759.986414971,-1625.666230994 +gdb_126447,CCC1=NNN=CC1=N,2.65917,1.50457,0.97222,1.7968,81.1,-0.2203,-0.0401,0.1802,1183.9797,0.137635,-414.178951,-414.170679,-414.169735,-414.212246,30.719,-1636.206499667,-1646.124279412,-1655.60719542,-1520.239071413 +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_721,c1ccnnc1,6.27422,5.98676,3.06356,3.9853,48.99,-0.2329,-0.0503,0.1826,412.1508,0.076104,-264.226909,-264.222683,-264.221738,-264.254291,15.478,-1048.571931563,-1054.808116005,-1060.141314996,-983.633535189 +gdb_63778,CC1(C)CC2C1CC2=O,3.30658,1.19003,1.11151,3.0158,82.59,-0.236,-0.0167,0.2193,1200.2435,0.181225,-387.093093,-387.084242,-387.083298,-387.126719,34.59,-2040.0706645581,-2053.1812100951,-2065.036110123,-1898.5454222431 +gdb_23996,C#Cc1ncc(o1)C#N,5.45738,0.99982,0.84501,3.219,79.08,-0.2634,-0.0812,0.1822,1228.9859,0.066127,-414.413102,-414.405891,-414.404946,-414.445127,25.974,-1317.532329107,-1322.7852069461,-1328.709519415,-1241.241039905 +gdb_77472,CC1C2(O)CC(O)C12C,1.94326,1.48761,1.38528,1.24,79.3,-0.2392,0.0697,0.309,1134.6318,0.180026,-424.197813,-424.187772,-424.186828,-424.231808,37.932,-1969.1075542751,-1981.470736593,-1993.325636621,-1827.557839109 +gdb_4488,Cc1cc([nH]c1O)C,3.59106,1.67286,1.15765,0.6448,72.9,-0.1696,0.06,0.2296,1034.0912,0.141152,-363.908814,-363.899815,-363.898871,-363.942672,31.927,-1680.0204330651,-1689.4826412761,-1698.966184793,-1567.5162269821 +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_111708,CCC1N2CCC12C#N,2.93311,1.16721,0.97354,4.8666,81.48,-0.2532,-0.0008,0.2524,1271.6882,0.15969,-382.042918,-382.034156,-382.033212,-382.076577,32.665,-1848.052910558,-1859.4415713991,-1870.110479417,-1719.559147646 +gdb_6872,CC1(N)C(O)C1C#N,2.91004,1.68382,1.47596,3.747,66.26,-0.2557,0.0259,0.2816,922.6749,0.129295,-379.915369,-379.906631,-379.905687,-379.948115,31.937,-1535.529583216,-1544.266391023,-1553.156938535,-1428.704961092 +gdb_67924,CC12OC(=O)C1C2C#C,2.09942,1.77432,1.17678,4.242,72.43,-0.2624,-0.0099,0.2525,1061.1292,0.110164,-420.593093,-420.584849,-420.583905,-420.625884,30.884,-1590.6681715371,-1598.8276710641,-1607.124595062,-1488.475820851 +gdb_83982,OC1C2COCC2C1=O,2.64599,1.59359,1.22317,1.8549,67.32,-0.2556,-0.0398,0.2158,1026.3318,0.136336,-458.959954,-458.951923,-458.950979,-458.992997,29.563,-1683.8582781091,-1693.9279150321,-1703.4108310401,-1568.197074247 +gdb_125770,Cc1nc(on1)N=CN,7.25113,0.84437,0.75986,4.6305,77.8,-0.2316,-0.0346,0.197,1446.2199,0.112634,-450.151981,-450.143172,-450.142228,-450.186633,30.433,-1482.949349088,-1490.752423503,-1499.049347501,-1380.948388647 +gdb_51118,O=CCC12NC1C1CC21,3.73711,1.07902,0.99867,1.0762,75.96,-0.2137,-0.0265,0.1872,1222.4484,0.14647,-401.865611,-401.857479,-401.856534,-401.899395,30.809,-1749.06211079,-1759.957549557,-1770.032834061,-1627.3843506361 +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_62862,CC1(C)C2OC1C1CC21,2.75656,1.79704,1.39603,1.6156,80.65,-0.2379,0.0819,0.3197,1013.2365,0.183602,-387.027922,-387.020173,-387.019229,-387.059487,32.507,-1999.175275519,-2012.9773359741,-2024.832236002,-1856.356737155 +gdb_27825,CC1=NC(O)=CC(=N)O1,2.03917,1.87001,0.98139,3.9197,74.33,-0.2181,-0.0415,0.1766,1138.8792,0.112927,-454.004138,-453.996188,-453.995244,-454.036736,29.823,-1551.0516458401,-1559.394377995,-1567.691301993,-1448.121972079 +gdb_14362,C1C2CC11CCCC21,3.87615,2.091,1.80812,0.285,78.54,-0.2612,0.0871,0.3483,828.6408,0.180677,-311.814642,-311.808256,-311.807312,-311.845086,26.829,-1905.86405971,-1919.632862188,-1930.89539372,-1771.725225834 +gdb_6931,CC1(O)CC1CCO,4.63104,0.92726,0.87253,1.6262,72.07,-0.2472,0.0761,0.3233,1365.7066,0.174552,-386.121007,-386.111337,-386.110393,-386.155416,35.263,-1824.7591489691,-1836.465956873,-1847.728488405,-1692.596340934 +gdb_22563,CC1C(C)C(=NO)C1C,2.057,1.4586,0.98606,0.844,85.68,-0.2382,0.0109,0.2491,1292.2048,0.19202,-404.30824,-404.297952,-404.297008,-404.343207,38.469,-2026.1305521231,-2039.2272924621,-2051.675188495,-1878.4532115721 +gdb_117738,COCC(C)(C=O)C#C,2.32767,1.07637,0.94573,3.2527,78.87,-0.2459,-0.0228,0.2231,1361.7442,0.154067,-422.985863,-422.974958,-422.974014,-423.022496,37.777,-1836.4496416391,-1846.4935506931,-1857.162458711,-1709.926256987 +gdb_98205,CCC(=O)C(C)C#CC,2.02613,0.97992,0.72848,2.5754,88.31,-0.2328,-0.0119,0.2209,1659.6376,0.178256,-387.09855,-387.086885,-387.085941,-387.137877,39.335,-2043.494981171,-2054.839716382,-2066.69461641,-1905.547167665 +gdb_103244,COC1(C)C2C3OC3C12,2.66838,1.72447,1.29658,2.3912,74.49,-0.219,0.0514,0.2704,1031.6438,0.156482,-422.922569,-422.913974,-422.91303,-422.955432,33.034,-1796.7320869931,-1808.225541837,-1818.894449855,-1667.8429934111 +gdb_37280,C1C2C1C1C3CCC1C23,4.11101,1.50512,1.44485,0.2045,84.62,-0.2453,0.0965,0.3418,995.1314,0.18743,-349.931987,-349.925693,-349.924748,-349.962134,28.135,-2075.651052367,-2090.3667659261,-2102.221038445,-1932.1987299131 +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_3255,C1OC11CC2NC12,6.19385,2.36333,2.12748,1.5242,57.35,-0.2358,0.0702,0.3059,639.4105,0.113992,-324.497693,-324.491951,-324.491007,-324.527017,22.394,-1326.2289763381,-1335.068695621,-1342.773878632,-1233.377724626 +gdb_125267,CC1=Cc2c(cn[nH]2)C1,5.06138,1.19366,0.97749,2.8677,83.67,-0.1996,-0.0115,0.1881,1180.9939,0.138971,-380.905164,-380.897788,-380.896843,-380.936785,28.777,-1761.9536556861,-1772.4349385131,-1781.917227012,-1645.5519912041 +gdb_69018,CC12NC1(CC2=O)C#N,2.9081,1.35167,1.12429,1.4887,72.62,-0.2594,-0.0456,0.2138,1082.106,0.11146,-416.797035,-416.788711,-416.787767,-416.830103,30.445,-1557.768502176,-1565.877173474,-1574.174097472,-1455.389781317 +gdb_25128,N=C1NC=NC(=C1)C#C,3.69539,1.23324,0.92466,2.7818,84.67,-0.2198,-0.0579,0.1619,1178.4892,0.102637,-395.736411,-395.728965,-395.728021,-395.768359,28.6,-1507.798077979,-1515.569149435,-1523.273077428,-1411.349944679 +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_77409,CC12C3CC3C1(O)C2O,2.57129,1.60759,1.34759,2.0411,75.46,-0.2302,0.0605,0.2907,1033.7195,0.158288,-422.974263,-422.965681,-422.964737,-423.006711,33.867,-1829.1705372391,-1840.6721497001,-1851.3410577181,-1700.0210274221 +gdb_131598,c1ncn(n1)C(=O)CO,4.62701,1.07944,0.88,2.7203,64.84,-0.288,-0.0597,0.2283,1217.404,0.101595,-470.035856,-470.027887,-470.026943,-470.069139,27.718,-1422.3508049581,-1429.792434189,-1437.4963621821,-1326.228348829 +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_123566,C1C2CC3=C(ON=C3)N12,3.96785,1.64347,1.2697,4.4312,70.48,-0.2305,-0.006,0.2245,940.8732,0.115911,-416.766046,-416.759917,-416.758973,-416.79647,24.709,-1538.3226257751,-1547.808679328,-1556.1056033261,-1434.2847711201 +gdb_86885,CC1CC(OC1C)C#N,2.97569,1.17757,0.95877,4.4808,79.15,-0.2758,0.0167,0.2925,1277.1323,0.170999,-403.177733,-403.168506,-403.167562,-403.212453,34.076,-1944.5788549741,-1956.564276874,-1967.826180897,-1810.117481472 +gdb_52872,CC#CC1(CN1)C(C)C,1.98039,1.13426,0.9173,1.8207,91.9,-0.2266,0.0442,0.2707,1459.8556,0.191736,-367.175251,-367.164249,-367.163305,-367.21331,39.139,-2079.354610485,-2092.0039369071,-2104.45183294,-1933.873551434 +gdb_78427,OC1C2C1C1C3CC1C23,5.06198,1.21961,1.194,1.3091,78.57,-0.2386,0.0826,0.3212,1081.2868,0.161603,-385.820128,-385.813413,-385.812469,-385.850795,28.659,-1869.1252902871,-1881.7990895601,-1892.467997578,-1739.114210613 +gdb_18229,O=CC1COC2CC12,3.82897,1.82174,1.55385,2.6029,63.84,-0.2386,-0.0274,0.2112,841.6837,0.131102,-383.731004,-383.724021,-383.723077,-383.762677,25.999,-1580.71399627,-1590.552709881,-1599.443257393,-1473.576247155 +gdb_13602,CNC(=O)C1CC1O,4.57526,1.28089,1.14406,4.4249,67.45,-0.2334,0.0207,0.2541,1080.1869,0.141923,-401.019408,-401.010965,-401.010021,-401.05273,30.602,-1612.743310648,-1622.553786354,-1632.037329871,-1499.646736069 +gdb_53153,CC#CC1C2NC1C2=O,6.61843,0.78012,0.76433,2.2269,80.62,-0.2408,-0.0029,0.2379,1494.6537,0.12336,-400.662711,-400.654116,-400.653172,-400.697802,30.422,-1622.083154604,-1630.910951216,-1639.800871219,-1514.5965104851 +gdb_29848,Cn1cc(oc1=O)C#C,4.13706,1.12988,0.89252,4.5339,77.73,-0.2134,-0.0267,0.1867,1226.6242,0.100015,-436.708646,-436.70037,-436.699426,-436.741711,29.91,-1514.57454767,-1521.824786656,-1529.5287146491,-1418.931508417 +gdb_38310,C1C2OC1C1CC2CO1,2.86954,1.92519,1.90594,0.9833,72.09,-0.2329,0.0722,0.3051,853.5156,0.164141,-422.99599,-422.990091,-422.989146,-423.025829,26.365,-1842.8044252821,-1855.98964439,-1866.657924899,-1712.017744484 +gdb_51589,O=CCC1NC1CC#N,6.01979,0.62684,0.60617,2.2937,74.93,-0.2562,-0.0336,0.2226,1750.5643,0.134683,-418.000837,-417.99146,-417.990516,-418.037,32.152,-1685.31347148,-1694.5384812891,-1704.021397297,-1571.505929204 +gdb_13587,CC1OC1C(=O)C=O,3.71168,1.39495,1.26175,1.8241,60.09,-0.2563,-0.106,0.1503,985.5841,0.104027,-419.66948,-419.661358,-419.660413,-419.702686,27.936,-1405.7738997051,-1413.1201475681,-1420.824075561,-1312.713059987 +gdb_100066,CC#CCC(C)(C)CO,4.00593,0.69385,0.68634,1.1825,90.82,-0.2406,0.0557,0.2963,1778.7251,0.201635,-388.273656,-388.261717,-388.260773,-388.311846,42.063,-2153.0329522111,-2165.9828554441,-2179.023747482,-2001.0006992001 +gdb_2471,OC1CC2NC2C1,4.20676,2.74344,2.57129,3.2915,59.45,-0.2441,0.0709,0.315,623.1732,0.139913,-325.766177,-325.760428,-325.759483,-325.795341,23.537,-1494.3624827801,-1504.974914988,-1513.8654625,-1388.039867856 +gdb_72056,NC12CC3OC1C23C#N,2.51976,1.66262,1.29386,4.7496,71.33,-0.2429,0.0086,0.2515,989.5092,0.113583,-416.745743,-416.738388,-416.737444,-416.77748,28.631,-1525.582310548,-1534.299038067,-1542.595962065,-1422.36837521 +gdb_62362,CC1(C#N)C2CC1C2=O,2.36357,1.84961,1.20011,5.6314,73.66,-0.2604,-0.0137,0.2467,1019.829,0.123654,-400.72409,-400.716101,-400.715157,-400.756481,30.266,-1660.599029515,-1669.807096581,-1678.697016584,-1551.418111096 +gdb_59791,CC(O)C1CCOCO1,3.17123,1.10907,0.99272,2.077,74.65,-0.2594,0.0836,0.343,1284.6565,0.183286,-461.369641,-461.36075,-461.359806,-461.403106,34.154,-1940.2553179641,-1953.3395081231,-1965.194408151,-1798.1169993561 +gdb_73903,CC1=C(NC(=O)C1)C#C,2.76021,1.29828,0.89268,3.3322,82.85,-0.2108,-0.032,0.1788,1245.1382,0.122718,-400.775962,-400.767136,-400.766192,-400.809376,32.737,-1693.149176363,-1701.832018396,-1710.721938399,-1584.610199651 +gdb_96023,CC1CCCC1CC#N,2.53557,1.15076,0.90069,4.2369,85.43,-0.3086,0.0385,0.3471,1360.7945,0.195678,-367.25373,-367.244371,-367.243427,-367.288365,34.877,-2128.6008892961,-2142.2812130051,-2154.729109038,-1980.9712394291 +gdb_79872,OC1C2C3CCC2C13O,2.8977,1.57178,1.377,1.734,74.61,-0.2511,0.0742,0.3253,1009.3182,0.160534,-422.992331,-422.984601,-422.983657,-423.023996,31.253,-1840.508369851,-1852.54461998,-1863.213527998,-1710.8675204871 +gdb_86108,CC1=CC2NC2C(O)C1,2.49285,1.49853,1.04092,1.6002,80.98,-0.2234,0.0142,0.2376,1187.9488,0.172319,-403.141423,-403.132986,-403.132042,-403.174178,33.217,-1921.794003184,-1934.2751571941,-1945.537061217,-1786.099574497 +gdb_89779,OC1CC2(CN2)C1C#N,2.47261,1.48711,1.07688,4.5089,72.84,-0.2627,0.0204,0.2831,1120.9495,0.136215,-417.976613,-417.968264,-417.96732,-418.009724,31.479,-1670.112693464,-1679.982782525,-1689.465698533,-1554.3899937201 +gdb_3686,Cc1nc(no1)N,7.51908,2.16795,1.70292,1.8952,52.17,-0.2359,-0.005,0.2308,697.688,0.09111,-356.712023,-356.705546,-356.704602,-356.74262,22.978,-1163.51463762,-1170.114777282,-1176.633968283,-1084.216952799 +gdb_24921,N=C1NC2=C(O1)C=CC2,5.0077,1.30622,1.04299,3.3281,76.49,-0.1768,-0.0167,0.1601,1081.9003,0.114335,-416.830839,-416.823627,-416.822683,-416.862548,27.896,-1578.980816412,-1587.787277718,-1596.084201716,-1475.749310822 +gdb_117251,CCCC(=O)N1CCC1,3.94207,0.79451,0.67817,3.7115,85.13,-0.2318,0.0365,0.2682,1722.3202,0.193452,-404.374798,-404.364432,-404.363488,-404.412482,35.744,-2067.8962961451,-2080.9440907821,-2093.391986815,-1921.9238975471 +gdb_85116,OC1CC(=O)C1(O)C#N,1.97629,1.68861,1.18737,3.534,63.55,-0.2672,-0.068,0.1991,1046.7751,0.09823,-473.821854,-473.813066,-473.812122,-473.855543,31.696,-1448.9377337791,-1455.866060648,-1463.5699886411,-1353.4302364701 +gdb_101163,CCC(C)C1C(C)C1C,2.23577,1.04875,0.85228,0.1323,96.19,-0.256,0.0761,0.3321,1564.5009,0.250292,-353.558764,-353.547169,-353.546225,-353.595369,42.829,-2467.931401118,-2484.6520059321,-2500.06488199,-2288.4186464701 +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_3384,O=CN1C2CCC12,8.09508,1.84459,1.65585,3.6388,60.01,-0.2411,0.0036,0.2447,744.8654,0.113838,-324.547564,-324.541368,-324.540424,-324.577691,22.666,-1357.523477677,-1366.078307874,-1373.783490885,-1265.176115692 +gdb_85699,OC1CC(C#C)C11CC1,2.47951,1.3687,1.05881,0.8019,81.64,-0.2568,0.045,0.3017,1185.0822,0.157833,-385.829184,-385.820281,-385.819337,-385.862638,34.562,-1874.808011791,-1886.108821372,-1896.77772939,-1746.5457997 +gdb_19834,N1C2C=CC3NC3C12,3.36885,2.67596,1.81951,2.8259,68.76,-0.2268,0.0012,0.2281,742.5639,0.134713,-342.743509,-342.737648,-342.736704,-342.773141,24.312,-1564.361739239,-1574.904517948,-1583.79506546,-1455.839077761 +gdb_90553,OC1CC2C(OC12)C=O,4.23286,1.08987,0.98151,4.8197,69.51,-0.2416,-0.0282,0.2133,1196.4435,0.134361,-458.919362,-458.911043,-458.910098,-458.953021,30.307,-1658.3864327811,-1668.2753471121,-1677.7576356111,-1543.111774463 +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_83359,CC12COC(CO1)C2O,2.20276,1.97226,1.58914,2.0216,70.11,-0.2398,0.0589,0.2986,951.8443,0.159835,-460.160745,-460.152741,-460.151797,-460.19261,31.73,-1809.5138178141,-1821.3775029681,-1832.046410986,-1679.742446578 +gdb_50238,O=CC1OC2C3OC3C12,3.00333,1.76396,1.4327,3.7677,63.96,-0.2413,-0.0171,0.2243,901.835,0.111501,-457.686332,-457.679387,-457.678443,-457.717979,26.582,-1512.5006304251,-1521.474636634,-1529.771560632,-1409.3343857711 +gdb_18557,O=C1CC2CCCN12,3.56004,2.10577,1.60778,3.6527,67.83,-0.2392,0.0142,0.2535,830.0003,0.14509,-363.895508,-363.888856,-363.887912,-363.926475,25.692,-1671.6707983111,-1682.6057701451,-1692.089313662,-1557.3524637091 +gdb_77579,CC12NC1C1(CO1)C2O,2.84898,1.42168,1.23134,3.9014,72.52,-0.2339,0.0615,0.2954,1083.5481,0.146654,-439.013917,-439.005532,-439.004588,-439.046631,32.278,-1705.449607781,-1716.1856592621,-1726.261571275,-1582.844389325 +gdb_130520,c1nc-2ncnoc2n1,4.06503,1.8628,1.27742,0.6289,65.71,-0.2925,-0.1349,0.1576,854.9961,0.068878,-447.707888,-447.702315,-447.701371,-447.737853,21.406,-1204.962234579,-1211.241717142,-1217.16665712,-1126.762062999 +gdb_62305,NC1(C#N)C2C3OC2C13,3.54356,1.45633,1.18785,2.4867,68.89,-0.2511,0.02,0.2711,1001.0274,0.112753,-416.710869,-416.703611,-416.702667,-416.742475,28.293,-1503.698561682,-1512.4761575741,-1520.773081572,-1400.402422665 +gdb_53472,CC#CCC(=O)C1CN1,2.79578,0.89931,0.73039,2.8081,81.61,-0.246,-0.0278,0.2181,1567.2436,0.14569,-401.917329,-401.907293,-401.906349,-401.955086,34.053,-1781.5156212521,-1791.216282883,-1801.292194896,-1662.3309543551 +gdb_57964,CC(O)C(=O)CN1CC1,2.87153,0.98393,0.87827,3.5418,76.4,-0.2512,-0.0267,0.2245,1407.9167,0.16857,-440.266704,-440.256875,-440.255931,-440.302302,35.594,-1863.7331054501,-1875.340139423,-1886.602043446,-1729.566661178 +gdb_99629,CC1NC1C(CO)C#N,2.71681,1.11027,0.89001,4.3914,75.99,-0.261,0.0278,0.2888,1341.8038,0.158641,-419.18854,-419.178724,-419.17778,-419.223965,35.085,-1802.756173393,-1813.482812239,-1824.151720257,-1675.1145677031 +gdb_89457,CC12CCC1(O)CC2O,2.15044,1.57991,1.42507,2.0931,77.8,-0.2472,0.0684,0.3156,1075.8778,0.180801,-424.202474,-424.193064,-424.19212,-424.236225,36.446,-1972.0323737241,-1984.7915142211,-1996.646414249,-1830.329546362 +gdb_74962,CC1=CC2COC1(C)C2,2.35434,1.85665,1.42918,1.2214,83.21,-0.2288,0.0204,0.2491,1033.046,0.183365,-387.106506,-387.098315,-387.097371,-387.138533,33.115,-2048.4874427751,-2062.0121442521,-2073.86704428,-1905.9588135691 +gdb_79096,CC1C2C3CC(=O)C1C23,2.36216,1.91847,1.46485,3.0198,77.65,-0.2321,-0.0101,0.222,974.5108,0.160611,-385.893651,-385.88618,-385.885236,-385.925386,30.057,-1915.261634494,-1927.4610369631,-1938.129944981,-1785.9207344321 +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_65658,C1CC(C1)CC2(CC2)O,3.55079,0.88154,0.85296,1.3523,85.7,-0.2522,0.0661,0.3183,1497.0459,0.205337,-388.26516,-388.255702,-388.254758,-388.300023,36.382,-2147.701635747,-2162.2083888091,-2175.249280847,-1993.5816602931 +gdb_27486,CC1=NC(=N)NC(=O)N1,2.02527,1.92986,0.99433,4.2681,72.13,-0.2451,-0.0359,0.2092,1124.1513,0.115114,-450.220974,-450.213056,-450.212112,-450.253791,29.259,-1526.243077525,-1534.605262459,-1542.902186457,-1423.090638069 +gdb_16018,C1CC2(CC2)COC1,3.671,1.78761,1.44824,1.2883,74.75,-0.2432,0.085,0.3282,937.0436,0.179542,-349.003359,-348.996181,-348.995237,-349.034393,28.981,-1887.6098229,-1900.881010741,-1912.143542273,-1753.5851956621 +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_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_91943,CC1OC2CC2C1(C)C,2.00937,1.72751,1.43701,1.35,83.9,-0.2237,0.0811,0.3048,1102.0246,0.205302,-388.287159,-388.278014,-388.27707,-388.32013,36.718,-2161.506206238,-2176.209369617,-2189.250261655,-2006.198983756 +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_92335,CC1OC2CCC(O)C12,2.0169,1.98071,1.26578,2.2552,77.47,-0.2383,0.0638,0.3021,1073.5799,0.183728,-424.225382,-424.21697,-424.216026,-424.257966,33.203,-1986.4073498961,-1999.7927443751,-2011.647644403,-1843.9722195311 +gdb_71674,OC12CC3C4C(OC13)C24,2.81801,2.07618,1.81442,1.7483,68.83,-0.2328,0.0722,0.305,830.2294,0.138624,-421.799318,-421.793208,-421.792264,-421.82934,26.602,-1719.7335951481,-1731.0093043691,-1740.492220377,-1602.4327102691 +gdb_2564,C#CC1(CC1)C=O,4.58943,2.2025,1.68158,2.1229,61.3,-0.2564,-0.0315,0.2249,730.4353,0.099518,-307.283509,-307.276421,-307.275476,-307.314436,25.669,-1340.77337994,-1347.880546874,-1354.992106371,-1255.92161296 +gdb_108997,CC1C2CC1C(CO)=C2,3.88667,1.00539,0.96592,1.5132,84.73,-0.2101,0.0281,0.2383,1333.2462,0.182764,-387.052862,-387.044103,-387.043159,-387.086296,33.855,-2014.8253499791,-2027.9936263441,-2039.848526372,-1873.1796259361 +gdb_44013,N=C1OC23CN4C2C1C34,4.76019,1.61142,1.40759,1.9079,70.25,-0.2532,0.0038,0.2571,888.7724,0.114496,-416.684828,-416.678937,-416.677992,-416.714871,24.755,-1487.357599813,-1496.993000508,-1505.289296997,-1383.080664229 +gdb_31219,C#Cc1c([nH]cn1)CO,2.33241,1.4883,0.92334,4.5689,77.42,-0.2107,0.0042,0.215,1193.8651,0.112906,-416.808845,-416.800384,-416.79944,-416.842395,30.913,-1565.1793834661,-1573.202086031,-1581.499010029,-1463.1031219451 +gdb_25099,N=C1N=COC(=O)C=N1,3.16842,1.55746,1.19143,2.6869,64.61,-0.2785,-0.1003,0.1782,967.9636,0.078252,-468.823702,-468.816659,-468.815715,-468.855856,25.491,-1289.564880486,-1295.810477563,-1302.328413546,-1206.104928468 +gdb_75228,NC1=NCC2(OC12)C#N,4.15726,1.17998,1.05882,4.4845,68.89,-0.2538,-0.0182,0.2356,1099.96,0.102086,-432.867757,-432.860268,-432.859324,-432.899622,28.513,-1453.54302233,-1461.28648339,-1468.990411383,-1356.786782111 +gdb_50237,O=CC1OC2C3NC3C12,3.08397,1.63453,1.41341,5.3872,68.34,-0.2287,-0.0062,0.2225,937.3981,0.123922,-437.797624,-437.790489,-437.789544,-437.8294,27.467,-1570.0664235581,-1579.809755801,-1588.699048295,-1460.243563432 +gdb_133299,COc1cnc(nn1)F,5.21631,1.07096,0.89353,3.4781,63.79,-0.2532,-0.0827,0.1704,1185.7431,0.088958,-494.036787,-494.029447,-494.028503,-494.069058,26.386,-1326.3751859351,-1333.3229655831,-1340.4338975711,-1236.390395335 +gdb_133466,c1c(nco1)C(F)(F)F,3.59488,1.20858,1.07402,2.8992,48.48,-0.2756,-0.0223,0.2533,1030.8765,0.063608,-583.077078,-583.070156,-583.069212,-583.109621,24.579,-1182.7377483261,-1188.1707212481,-1194.095661226,-1106.573215942 +gdb_133268,CN=c1cn[nH]cc1F,2.47191,1.57784,0.96894,3.7215,77.46,-0.2033,-0.0367,0.1667,1140.6863,0.113,-458.082468,-458.074519,-458.073574,-458.11514,29.334,-1491.373657413,-1499.717017077,-1508.013313566,-1388.525559822 +gdb_81979,CC1(C#C)C2OC2C1O,2.55341,1.42864,1.32098,1.3609,73.8,-0.246,0.04,0.2859,1049.8134,0.13328,-421.749398,-421.740682,-421.739738,-421.782357,33.424,-1688.4083458681,-1698.0487666351,-1707.531682643,-1572.950454922 +gdb_24801,C#Cc1cc(=O)nc[nH]1,3.81659,1.21575,0.92204,7.4067,77.45,-0.2372,-0.0622,0.1749,1158.1156,0.090329,-415.629901,-415.622473,-415.621529,-415.662044,27.797,-1453.2330328841,-1460.126846758,-1467.237778746,-1363.644827972 +gdb_12336,OC1C=CCNC1=O,3.20206,2.21089,1.36069,4.1527,62.82,-0.2463,0.0053,0.2516,862.7181,0.120624,-399.839322,-399.832279,-399.831335,-399.870775,26.666,-1500.080344788,-1508.9922276061,-1517.289779113,-1399.1819176601 +gdb_57241,CC(C)(C#N)C(=O)C#C,2.78191,1.24488,1.05858,6.1207,76.0,-0.2832,-0.0786,0.2046,1163.2256,0.120289,-400.741511,-400.731558,-400.730613,-400.776525,35.289,-1671.530863804,-1679.5065031941,-1688.395795688,-1563.995901492 +gdb_51266,O=CNC1=CC2OC2C1,4.3822,1.07795,0.92297,3.2301,74.27,-0.2232,-0.0188,0.2044,1216.1403,0.125204,-437.899985,-437.892416,-437.891471,-437.932563,28.645,-1634.2988723071,-1643.769865644,-1652.659158138,-1524.979274399 +gdb_50109,O=CC1CN1CCC#N,3.88395,0.69551,0.61884,3.6437,76.25,-0.2584,-0.044,0.2143,1707.7217,0.13442,-417.994383,-417.985179,-417.984234,-418.029687,32.054,-1681.2635283941,-1690.59709726,-1700.079385759,-1566.916955887 +gdb_5208,CC#Cc1cnco1,9.28887,1.01379,0.91929,2.4298,74.94,-0.2243,-0.0248,0.1995,1206.4975,0.09593,-361.474696,-361.467289,-361.466345,-361.508578,25.14,-1408.292720831,-1415.1997123941,-1422.311271891,-1322.5454985081 +gdb_72096,CC12OC3CC1C2CO3,2.85426,1.75048,1.63142,2.1596,73.54,-0.2291,0.0831,0.3121,938.4302,0.161675,-423.03462,-423.027463,-423.026519,-423.065854,29.126,-1867.0450979521,-1879.440910738,-1890.109818756,-1737.133792209 +gdb_91721,CC1OC2CC1CC2=O,2.61272,1.57365,1.46349,3.6117,74.5,-0.2259,-0.0168,0.2091,1008.5865,0.160851,-423.058905,-423.051388,-423.050444,-423.090739,30.187,-1882.2841540171,-1894.454063563,-1905.122971581,-1752.7493536741 +gdb_18050,C1CC2COCCC12,3.43428,2.02836,1.52647,1.3015,73.7,-0.2412,0.08,0.3211,892.2934,0.180731,-349.000344,-348.993568,-348.992624,-349.031016,27.603,-1885.717883265,-1899.241329724,-1910.503861256,-1751.4660977691 +gdb_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_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_10269,CC(C)N(C=O)C=O,2.99913,1.45051,1.24578,5.9683,66.87,-0.2484,-0.0344,0.214,1047.9436,0.139789,-401.042569,-401.033519,-401.032575,-401.076441,31.545,-1627.277046597,-1636.7066243401,-1646.190167857,-1514.525601968 +gdb_18446,CC1CC2C(C=O)N12,3.28716,1.723,1.405,3.4756,70.0,-0.2464,-0.0347,0.2117,929.8775,0.141641,-363.818197,-363.810577,-363.809633,-363.850182,28.443,-1623.1574500121,-1633.4849931341,-1642.968536651,-1509.4779195721 +gdb_99094,CN(CC(=O)OC)C=O,4.29786,0.76663,0.75266,4.9487,71.2,-0.2468,-0.0013,0.2454,1559.9133,0.145323,-476.274846,-476.264532,-476.263588,-476.311769,34.396,-1732.5090508791,-1742.03400999,-1752.1099220031,-1612.2889941321 +gdb_76660,CC1C(CC(C)=O)N1C,2.83657,0.98962,0.83345,2.6784,83.32,-0.2238,-0.0113,0.2124,1461.8846,0.190929,-404.336538,-404.325766,-404.324822,-404.373244,38.324,-2043.8878018051,-2056.6808277881,-2069.128723821,-1897.3016994051 +gdb_108543,OCC12CCC3C1OC23,2.71017,1.64241,1.22873,1.5971,73.99,-0.2316,0.0679,0.2996,1046.8672,0.160321,-422.963572,-422.955928,-422.954984,-422.995662,30.373,-1822.4618385201,-1834.552054423,-1845.220962441,-1693.087680481 +gdb_114381,OCC1OC2C(C=O)C12,2.55741,1.22733,0.98291,3.0658,69.68,-0.2428,-0.03,0.2128,1211.6888,0.134646,-458.912091,-458.903645,-458.9027,-458.945922,30.955,-1653.8238148421,-1663.63303553,-1673.115324029,-1538.657088072 +gdb_73539,CC12COCC11CC2C1,2.48602,1.89461,1.54986,1.6213,82.04,-0.2404,0.0912,0.3316,976.045,0.184628,-387.015987,-387.008429,-387.007485,-387.047666,31.152,-1991.685955604,-2005.607870278,-2017.462770306,-1848.938953266 +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_119751,CCCC1=CC(=O)CC1,4.54103,0.74321,0.67794,4.2668,88.52,-0.2297,-0.036,0.1938,1709.3397,0.182444,-387.145345,-387.135875,-387.134931,-387.180799,34.378,-2072.8592648261,-2085.5813822921,-2097.43628232,-1932.4811089631 +gdb_124268,CC(=O)c1conc1O,2.84216,1.51681,0.99512,4.9289,65.63,-0.2654,-0.07,0.1954,1101.7371,0.100369,-473.846679,-473.838853,-473.837909,-473.879604,28.308,-1464.5156447041,-1472.047635231,-1479.7515632241,-1368.528730519 +gdb_96405,CC1OCOCC1C#N,2.1015,1.72922,1.21198,4.8241,71.84,-0.2795,0.0314,0.3109,1079.0416,0.148733,-439.104527,-439.096265,-439.095321,-439.137325,31.002,-1762.3081982711,-1773.121433359,-1783.197345372,-1639.755690571 +gdb_2400,OC1CC11CCO1,5.3036,2.11392,1.86765,1.4581,57.47,-0.2244,0.0673,0.2918,717.7921,0.124295,-345.606939,-345.600104,-345.59916,-345.637704,25.285,-1406.7101431331,-1415.752547823,-1424.050726839,-1308.129734251 +gdb_116924,COCC#CC1CC1O,4.24388,0.63532,0.57994,2.1122,84.36,-0.2429,0.0245,0.2673,1938.3171,0.156088,-422.961505,-422.950971,-422.950027,-422.999677,35.95,-1821.1647774171,-1831.4414923101,-1842.110400328,-1695.6071291161 +gdb_122526,CCCOC1CC1OC,2.82949,0.80332,0.67776,1.293,84.31,-0.2332,0.0846,0.3178,1779.1879,0.202963,-425.389242,-425.378432,-425.377488,-425.426218,38.208,-2088.8883547221,-2102.546088107,-2115.5869801451,-1935.838282113 +gdb_41743,C1OCC23COCC2C13,3.78345,1.39134,1.21614,0.0177,74.46,-0.2525,0.0942,0.3467,1053.3092,0.162561,-423.019066,-423.012056,-423.011112,-423.050289,28.105,-1857.2848229661,-1869.772879575,-1880.4417875931,-1727.3666146241 +gdb_130072,C(CO)n1nc(nn1)N,5.00039,0.84063,0.75809,2.6426,68.31,-0.2318,-0.014,0.2178,1454.5575,0.125536,-467.365337,-467.356521,-467.355577,-467.399935,30.964,-1467.885368034,-1476.571975121,-1485.461895124,-1358.856934302 +gdb_53657,CC#CCCN(C)C=O,5.42512,0.53327,0.50775,3.9794,87.36,-0.2395,0.0279,0.2674,2167.9539,0.168464,-403.153329,-403.142171,-403.141226,-403.192643,37.052,-1929.265125338,-1940.0388273591,-1951.300103873,-1797.686528182 +gdb_63147,CC1(O)C2COC1OC2,2.3504,2.01782,1.587,1.6012,68.9,-0.2482,0.0761,0.3243,930.906,0.160777,-460.167631,-460.160017,-460.159073,-460.199136,30.955,-1813.834844788,-1825.9432584521,-1836.61216647,-1683.837570312 +gdb_95298,OC1CCC2OCC12O,2.09703,1.82024,1.39938,1.251,69.74,-0.2511,0.0558,0.3068,1013.2263,0.159637,-460.151918,-460.143684,-460.14274,-460.18432,32.422,-1803.9747958711,-1815.694153955,-1826.363061973,-1674.540396968 +gdb_37988,C1COC2C3OC2C3C1,2.97597,1.70701,1.28962,2.4642,74.57,-0.2415,0.0669,0.3085,1003.5979,0.161808,-422.955024,-422.948163,-422.947219,-422.986116,28.305,-1817.097891588,-1829.679447038,-1840.348355056,-1687.097479567 +gdb_61020,CN(C=O)C1CN2CC12,4.18571,0.99058,0.91835,2.3532,77.05,-0.2432,0.0242,0.2673,1296.9936,0.160085,-419.175133,-419.166633,-419.165689,-419.208667,31.614,-1794.3431602301,-1805.89560092,-1816.564508938,-1665.514935021 +gdb_115198,OCC1CNC(=O)C=C1,3.16536,1.10994,0.98608,2.7129,74.49,-0.2437,-0.0401,0.2036,1232.3236,0.149565,-439.123771,-439.115299,-439.114355,-439.157189,31.746,-1774.383981467,-1785.0654396651,-1795.141351678,-1652.2205293471 +gdb_121695,CCCNC(=O)NC=O,6.18196,0.60051,0.56715,6.5098,76.9,-0.249,-0.0051,0.2439,1954.7145,0.157674,-456.406678,-456.395994,-456.39505,-456.445441,35.934,-1802.963878872,-1813.145212397,-1823.8141204151,-1677.160874552 +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_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_87166,CC1OC1(C)C1COC1,3.32981,1.09545,0.94149,3.1857,78.34,-0.2417,0.075,0.3167,1321.3743,0.180637,-424.19131,-424.181683,-424.180739,-424.226024,35.06,-1965.0268632481,-1977.6498342921,-1989.50473432,-1823.928327053 +gdb_74658,NC1=NC2C3NC2C3O1,4.6908,1.43791,1.25818,2.7528,69.53,-0.2251,0.0393,0.2644,975.819,0.128107,-434.018126,-434.011667,-434.010723,-434.048649,26.849,-1547.558303237,-1557.725204055,-1566.615124058,-1436.588984168 +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_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_8053,OC12CN(C1)C2C#C,3.58852,1.85921,1.52176,2.0032,68.2,-0.2474,0.024,0.2713,851.907,0.118001,-362.544139,-362.536919,-362.535975,-362.575272,28.026,-1451.526208404,-1460.327649638,-1468.625201145,-1350.683002068 +gdb_26531,Cc1c(c(=O)cco1)N,2.37403,1.83489,1.04317,3.5773,76.75,-0.2077,-0.0301,0.1777,1091.7101,0.125224,-437.942549,-437.934401,-437.933456,-437.975096,30.881,-1661.008165383,-1670.115831009,-1679.005123503,-1551.669114696 +gdb_80977,CC12CC(CC=C1)C2O,2.27851,1.71578,1.58049,1.5629,82.47,-0.2361,0.0106,0.2467,1016.6533,0.184,-387.096485,-387.088463,-387.087519,-387.128173,33.248,-2042.199175086,-2055.8299255841,-2067.684825612,-1899.4578203291 +gdb_52648,CC#CC(O)C(=O)C=O,2.00361,1.13266,0.86364,2.097,72.12,-0.255,-0.1069,0.1481,1377.7295,0.107852,-457.744486,-457.734172,-457.733228,-457.782226,33.88,-1548.9927888111,-1555.852717199,-1564.149641197,-1449.649956494 +gdb_49074,O=CC12COCC1CO2,2.48937,1.6531,1.31751,2.341,68.03,-0.2481,-0.0419,0.2062,1004.2357,0.136105,-458.952568,-458.944856,-458.943912,-458.985149,28.664,-1679.2234966351,-1689.4933089291,-1698.9762249371,-1563.272383615 +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_37917,C1C2C3CC=CCC2C13,3.0032,1.66745,1.24485,0.0699,88.3,-0.2337,0.0391,0.2728,1063.8787,0.186519,-349.912865,-349.905896,-349.904952,-349.944069,29.32,-2063.6518252691,-2077.9439702531,-2089.798870281,-1920.8627798281 +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_37704,C1C2C3C4CC1OC2C34,2.67749,2.2353,2.02058,1.4831,75.72,-0.2394,0.0861,0.3255,824.7326,0.164601,-385.887551,-385.881853,-385.880909,-385.917137,25.796,-1911.433829594,-1924.7458055201,-1935.414713538,-1780.7444126911 +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_25960,CC(=O)Cc1[nH]ccn1,4.71413,0.99213,0.83986,2.4738,75.03,-0.2133,-0.029,0.1843,1345.3333,0.136453,-418.075698,-418.067245,-418.066301,-418.109748,30.647,-1732.289422729,-1742.0942508541,-1751.577166862,-1617.155953936 +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_116532,CCN=C(N)C(O)C#N,3.4081,0.86934,0.81007,3.9586,76.06,-0.2589,-0.0145,0.2444,1474.9533,0.146149,-435.273155,-435.262894,-435.26195,-435.309131,36.347,-1707.248676084,-1716.8068931721,-1726.882805185,-1586.33020182 +gdb_2229,CC12CC=CC1N2,4.82261,2.75718,2.16838,1.5596,64.71,-0.2247,0.0093,0.2339,658.4089,0.138352,-288.630839,-288.624648,-288.623704,-288.660359,24.518,-1546.112522501,-1556.44822324,-1565.339398261,-1440.2693244531 +gdb_82412,CC1C2OC2COC1=O,2.45284,1.8426,1.21309,4.6381,67.97,-0.2676,0.0119,0.2795,1022.8526,0.136174,-458.985824,-458.977912,-458.976968,-459.018586,29.592,-1700.0919359391,-1710.236246433,-1719.719162441,-1584.2544020481 +gdb_47450,C1CC1N2CCOC2=O,3.08235,1.38222,1.01814,4.6197,72.18,-0.2461,0.051,0.2972,1163.2778,0.149356,-439.118302,-439.110229,-439.109284,-439.151634,29.71,-1770.9521347461,-1781.883969035,-1791.959253539,-1648.734716852 +gdb_94068,CC1COC(OC1)C#C,4.6305,0.99527,0.85891,2.0262,78.26,-0.2618,0.0367,0.2985,1354.5201,0.158443,-422.990798,-422.98205,-422.981106,-423.023969,33.379,-1839.546398554,-1850.943844521,-1861.612752539,-1710.850577744 +gdb_132612,c1cc(nc(c1F)O)N,3.13413,1.38798,0.96271,3.1824,69.77,-0.2024,-0.0119,0.1905,1113.8893,0.102135,-478.041144,-478.033738,-478.032794,-478.072764,29.134,-1477.713413992,-1485.5089582991,-1493.2128862921,-1380.942741066 +gdb_72185,CC12OC3CC4C(C14)C23,3.04641,2.009,1.6079,1.7176,77.04,-0.2315,0.0809,0.3124,900.5491,0.161286,-385.858247,-385.85161,-385.850665,-385.888722,28.444,-1893.0453058581,-1905.768050833,-1916.436331342,-1762.913744456 +gdb_57322,CC(C)(C)C(C#C)C#C,1.78312,1.60469,1.05382,0.5343,89.73,-0.2599,0.0325,0.2924,1251.459,0.1774,-349.894047,-349.883168,-349.882224,-349.928974,41.241,-2051.843360907,-2063.6819457011,-2075.536845729,-1911.390531473 +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_1232,[O-]C(=O)CNC=[NH2+],8.30412,1.26515,1.13494,6.8847,55.03,-0.2424,0.0031,0.2454,970.5388,0.101616,-377.813815,-377.806412,-377.805467,-377.845845,25.706,-1239.318352329,-1246.225971401,-1253.337530898,-1154.286490266 +gdb_116326,COC1CCCC2NC12,2.95197,1.26474,0.98369,1.6489,82.42,-0.2371,0.0734,0.3105,1274.9528,0.1964,-404.329432,-404.320761,-404.319817,-404.362853,33.439,-2039.4287228511,-2053.540145243,-2065.988041276,-1890.7812533861 +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_104498,CC1CC1(CO)CC#C,2.63368,1.09806,0.90894,0.9405,84.53,-0.2575,0.0478,0.3052,1365.1658,0.179971,-387.040846,-387.030544,-387.0296,-387.075964,38.45,-2007.285201835,-2019.4852318131,-2031.340131841,-1866.6962029481 +gdb_26035,CC(C#N)C1=CN=CN1,3.19992,1.26018,0.93551,1.6508,74.41,-0.2348,0.0145,0.2493,1196.7425,0.126296,-396.984496,-396.97626,-396.975315,-397.018614,29.748,-1663.13102833,-1672.1834731641,-1681.072765658,-1554.6736277881 +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_122735,C(COCC#CC#N)O,4.81557,0.51291,0.47524,4.7961,80.74,-0.2772,-0.0566,0.2206,2169.0975,0.122444,-437.84849,-437.838693,-437.837749,-437.88495,33.091,-1601.9852963521,-1610.058199637,-1618.94811964,-1495.101688382 +gdb_110469,OCC1C2C3C2N2C3C12,3.9058,1.38437,1.24423,3.0805,72.87,-0.2221,0.0732,0.2952,1029.2439,0.149464,-401.878762,-401.871674,-401.87073,-401.910358,28.404,-1757.3144816491,-1768.865039812,-1778.940951825,-1634.2637318031 +gdb_81865,CC1C2CC2(C)OC1=N,2.7385,1.51748,1.13166,2.9647,80.13,-0.2447,0.027,0.2717,1142.9127,0.170913,-403.169315,-403.160667,-403.159722,-403.202234,33.653,-1939.296484212,-1951.6452338231,-1962.906510337,-1803.704967001 +gdb_60146,CC(O)CN1C2CCC12,3.43162,1.01332,0.95012,1.9275,82.6,-0.2305,0.0643,0.2948,1364.3339,0.193545,-404.297491,-404.288219,-404.287275,-404.331727,35.541,-2019.385457882,-2033.119747365,-2045.567643398,-1871.249408252 +gdb_56561,NC(=O)C(O)C(O)C#N,2.94279,1.16691,0.8684,4.9783,62.76,-0.2808,-0.0114,0.2694,1238.2081,0.111394,-491.117408,-491.108165,-491.107221,-491.151765,33.419,-1485.4537375071,-1492.984473016,-1501.281397014,-1383.371828405 +gdb_16484,CC12C3C(CN13)C2O,3.0302,2.54674,1.70401,1.1652,67.28,-0.2309,0.0646,0.2956,800.4174,0.142474,-363.792148,-363.785086,-363.784142,-363.822886,27.898,-1606.8114680711,-1617.489161215,-1626.972704732,-1492.349433908 +gdb_38596,C1C2CC3C4CC3C2C14,3.0317,2.07076,1.76806,0.1321,84.04,-0.2643,0.0932,0.3576,883.5317,0.188366,-349.949742,-349.943918,-349.942974,-349.979411,26.81,-2086.7924746621,-2101.8031174511,-2113.658017479,-1943.0402029061 +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_73825,CC1=C(C)C2NC1C2=O,2.2433,1.56082,1.36895,3.5342,79.42,-0.2252,0.0073,0.2325,1068.3207,0.147162,-401.934578,-401.926064,-401.92512,-401.967659,31.82,-1792.339523993,-1802.9952543221,-1813.071166335,-1670.2206250121 +gdb_83920,OC1C2OCOC12C#C,2.65113,1.55175,1.25882,1.7888,68.0,-0.2428,0.0137,0.2565,1011.4017,0.110985,-457.686544,-457.678583,-457.677638,-457.718905,30.234,-1512.6336623331,-1520.970119398,-1529.266415887,-1409.915459105 +gdb_133058,c1cc(ncc1F)CO,4.93337,0.96484,0.81109,1.8002,70.94,-0.2448,-0.0281,0.2167,1300.4552,0.112897,-461.961221,-461.953393,-461.952449,-461.994286,28.733,-1576.1651835291,-1584.585099291,-1592.882023289,-1473.923887141 +gdb_7560,CC(=O)C1(CCC1)C,3.10839,1.64127,1.45557,2.6304,74.82,-0.2361,-0.0073,0.2288,989.1582,0.175387,-349.022094,-349.013139,-349.012195,-349.055742,33.003,-1899.366204015,-1911.522308363,-1922.784839895,-1766.981885303 +gdb_4385,Cc1cccc(=O)o1,3.61574,2.02122,1.30697,4.5242,68.8,-0.2303,-0.0537,0.1766,888.3413,0.107709,-382.612683,-382.605818,-382.604874,-382.643764,25.633,-1506.8091237951,-1514.9447779801,-1522.649333482,-1412.670851124 +gdb_55674,C(C(=O)N)N(C=N)C=N,2.27009,1.29991,0.92152,2.1636,74.32,-0.2334,-0.024,0.2094,1256.8926,0.137212,-451.365408,-451.356199,-451.355255,-451.400234,33.044,-1616.534092517,-1625.86326882,-1635.346184828,-1501.27135687 +gdb_131891,Cc1c(cco1)N(=O)=O,2.7957,1.60509,1.02608,3.9218,68.74,-0.2512,-0.0742,0.177,1069.5648,0.100369,-473.779586,-473.7718,-473.770856,-473.812728,27.726,-1422.4141833671,-1429.971274254,-1437.6752022471,-1326.5634386351 +gdb_133114,CNc1c(cccn1)F,2.53312,1.58139,0.98068,0.85,77.53,-0.2031,-0.0103,0.1928,1148.7404,0.125364,-442.093815,-442.085724,-442.084779,-442.126739,29.886,-1647.09817338,-1656.2416070191,-1665.130899513,-1538.03083409 +gdb_102562,CC1OC1C(CO)CO,2.30568,1.08093,0.91571,3.6803,75.1,-0.2511,0.0683,0.3194,1382.2162,0.181022,-461.332708,-461.322602,-461.321657,-461.367895,37.044,-1917.0795280671,-1929.4012947911,-1941.2555673101,-1776.0217799571 +gdb_71075,CC12C3C(=O)N1CC23O,2.65175,1.61605,1.35344,3.8501,69.84,-0.2383,0.0011,0.2394,988.4331,0.123289,-437.83849,-437.830608,-437.829664,-437.87062,30.296,-1595.710206352,-1604.984789372,-1613.874709375,-1486.109484412 +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_118491,CCCC(CO)C1CO1,2.47635,0.87096,0.6889,3.2067,82.41,-0.252,0.0789,0.3309,1703.1354,0.204305,-425.405159,-425.394618,-425.393674,-425.441613,38.036,-2098.8764154751,-2112.702948781,-2125.743840819,-1945.4987831681 +gdb_66176,C1C(CO1)(CNC=O)O,3.4314,1.0922,0.98025,4.205,68.66,-0.2476,0.0,0.2476,1225.6155,0.147418,-476.222522,-476.213721,-476.212776,-476.256756,32.297,-1699.6752699631,-1710.1496501911,-1720.2249346951,-1577.767841515 +gdb_61897,CC(CCC#N)C(C)=O,3.50962,0.7088,0.65119,5.691,80.34,-0.2535,-0.0229,0.2306,1738.3037,0.168137,-403.19345,-403.182718,-403.181773,-403.230649,37.012,-1954.441413927,-1965.4824347821,-1976.743711296,-1821.5356352361 +gdb_110523,CC12C3CC1C(CO)N23,2.74466,1.40933,1.1852,3.0346,78.7,-0.2416,0.0887,0.3303,1129.8506,0.171655,-403.084794,-403.076574,-403.07563,-403.11741,32.212,-1886.2587960231,-1898.8761194861,-1910.138023509,-1750.4771435851 +gdb_8877,CCC(=O)C(C)CO,4.24548,1.02652,0.95033,1.2831,71.54,-0.2396,-0.009,0.2306,1306.9398,0.173894,-386.163575,-386.153239,-386.152295,-386.199639,35.594,-1851.470952081,-1862.759838991,-1874.022370523,-1720.346671441 +gdb_34066,N#CC12OC3=NCC1C23,4.35806,1.41827,1.23423,4.1757,69.55,-0.246,-0.0853,0.1607,954.1068,0.088185,-415.469742,-415.462966,-415.462022,-415.500835,26.163,-1352.731818953,-1360.034768695,-1367.145700683,-1262.484729591 +gdb_19691,CCC1C2CC3C2N13,4.45313,1.63114,1.52425,1.5983,74.12,-0.2337,0.0937,0.3274,925.2235,0.166828,-327.862112,-327.854993,-327.854049,-327.893518,27.919,-1787.0477405961,-1799.467398724,-1810.136934251,-1659.889944345 +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_43752,O=C1CC2(CC#N)OC12,4.77124,0.96023,0.89088,3.4395,66.66,-0.2622,-0.0452,0.217,1241.6264,0.099237,-436.669147,-436.661224,-436.66028,-436.702468,28.627,-1489.7885696791,-1497.2603193421,-1504.964247335,-1394.30617273 +gdb_67552,OC12C3OC3C1CC2=O,2.7178,1.75494,1.43342,2.5564,64.55,-0.2434,-0.0348,0.2086,919.9199,0.110652,-457.706005,-457.698465,-457.69752,-457.738085,28.914,-1524.8456149821,-1533.446253336,-1541.742549825,-1421.951081725 +gdb_59753,CN(C)C1CNCC1=O,2.53201,1.39043,0.94713,2.4262,79.3,-0.2118,-0.0222,0.1897,1270.4107,0.182888,-420.401686,-420.392444,-420.3915,-420.435809,34.691,-1936.164586793,-1949.028521293,-1960.883421321,-1794.335002613 +gdb_81495,CC1C2CC1C2(C)C#N,3.4675,1.25099,1.04371,4.2805,84.38,-0.2961,0.0325,0.3286,1199.2796,0.170948,-365.979496,-365.970761,-365.969817,-366.012429,33.757,-1956.859206104,-1969.1539899411,-1980.415893964,-1821.5324976911 +gdb_120721,NC(=O)C1OC1CCO,3.05558,0.83373,0.77022,2.3147,68.76,-0.2524,0.0099,0.2623,1509.332,0.146306,-476.227917,-476.218209,-476.217265,-476.263361,34.741,-1703.060681018,-1712.965910583,-1723.041822596,-1581.91253846 +gdb_9305,CCCN=C(C=O)N,6.14142,0.86066,0.81506,2.7728,74.35,-0.2427,-0.0595,0.1832,1423.737,0.152398,-381.142295,-381.132911,-381.131966,-381.177096,32.988,-1677.585070636,-1687.693613117,-1697.76952513,-1558.679017735 +gdb_86803,CC(=O)CN1CC(C1)O,3.78892,0.82968,0.77579,1.735,76.39,-0.2321,-0.0153,0.2168,1508.8103,0.168494,-440.269421,-440.259586,-440.258641,-440.305436,35.178,-1865.4380474031,-1877.041316322,-1888.302592836,-1731.533274384 +gdb_29305,OC1=COC(=N1)C1CN1,5.6363,0.99193,0.89775,1.0502,69.57,-0.2157,-0.0069,0.2088,1248.161,0.11425,-453.947187,-453.939639,-453.938695,-453.97972,28.213,-1515.314380781,-1523.909371554,-1532.206295552,-1412.343918935 +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_107629,CCC12NC1COC2C,2.19078,1.48668,1.22557,2.9186,81.77,-0.2333,0.0725,0.3057,1178.4738,0.194569,-404.338703,-404.329541,-404.328597,-404.372466,35.0,-2045.24635879,-2059.0496742631,-2071.497570296,-1896.813497403 +gdb_67341,CC12C3CN1C3CC2=O,2.80324,1.95458,1.34913,2.9821,76.01,-0.2396,-0.0231,0.2165,959.1864,0.14852,-401.908175,-401.900807,-401.899863,-401.939871,29.3,-1775.7714038661,-1787.146259509,-1797.222171522,-1652.78340492 +gdb_120993,OCCC1CC2CCC12,3.84185,0.8218,0.77073,1.3797,85.5,-0.2606,0.0789,0.3396,1573.6995,0.206408,-388.257994,-388.248698,-388.247753,-388.292925,35.017,-2143.204906253,-2157.813315773,-2170.853580302,-1989.127601411 +gdb_32591,CCn1cc(nc1O)C,2.88638,1.22463,0.92886,2.2336,78.92,-0.1932,0.0552,0.2485,1308.1858,0.159496,-419.263835,-419.254444,-419.2535,-419.298553,34.234,-1850.004463548,-1860.997793719,-1871.666701737,-1721.9192089951 +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_131032,c1c(=O)n(ncn1)C=O,2.90412,1.66953,1.0601,2.1042,65.46,-0.2671,-0.1168,0.1502,1008.6736,0.078427,-468.835571,-468.828569,-468.827625,-468.867518,25.08,-1297.012784807,-1303.284109753,-1309.802045736,-1213.422938426 +gdb_43692,C#CCOC1CC(=O)C1,6.70006,0.66291,0.64122,2.6692,76.35,-0.2461,-0.0247,0.2214,1684.7579,0.132124,-421.781688,-421.77249,-421.771546,-421.816814,33.117,-1708.670611478,-1718.0085729071,-1727.491488915,-1594.5725325351 +gdb_77709,OC1C2(CO2)CC11CO1,3.20122,1.34244,1.12527,2.2522,68.63,-0.2492,0.0473,0.2965,1093.6137,0.134295,-458.897646,-458.889579,-458.888635,-458.930244,31.003,-1644.7594473371,-1654.806493936,-1664.289409944,-1528.8190019701 +gdb_36430,C#CCC1NC2COC12,3.74046,1.10155,0.97155,2.6913,77.15,-0.2326,0.0544,0.287,1235.9778,0.147461,-401.86011,-401.851895,-401.85095,-401.893439,31.321,-1745.6101837811,-1756.4535393011,-1766.528823805,-1623.646907032 +gdb_41127,C1CC23C=CC4N2CC134,2.8948,2.21527,1.70509,1.9041,80.3,-0.1972,-0.0139,0.1833,855.464,0.149059,-364.65604,-364.649691,-364.648746,-364.686097,27.882,-1754.2302749141,-1766.2451897371,-1776.320474241,-1630.4698123891 +gdb_44916,N=C1NC2CC1OC2=N,3.13769,1.52526,1.50365,1.9703,71.66,-0.2451,0.0039,0.249,941.7021,0.128341,-434.087296,-434.080668,-434.079724,-434.118222,27.021,-1590.963100767,-1601.023952564,-1609.913872567,-1480.246667825 +gdb_114773,CCC1CC2CC3C2C13,3.01917,1.3362,1.2138,0.2591,87.75,-0.2481,0.088,0.3361,1172.6024,0.208521,-351.142833,-351.134808,-351.133863,-351.175325,32.666,-2207.616195067,-2223.0227960351,-2236.063060564,-2052.264419446 +gdb_95616,OC1CCOC(=O)C1=O,2.3712,1.72245,1.04043,4.1694,62.39,-0.2697,-0.0876,0.1821,1073.3202,0.112394,-494.941241,-494.933304,-494.93236,-494.974151,29.206,-1535.7824693431,-1544.133359115,-1552.430283113,-1433.152744884 +gdb_70607,CC12OC1CCC2(C)O,2.06688,1.87031,1.41499,1.6868,77.23,-0.2508,0.0683,0.3191,1050.6928,0.181023,-424.236621,-424.227403,-424.226459,-424.269665,36.09,-1993.4599235471,-2006.339545772,-2018.1944458,-1851.313447322 +gdb_40127,C1NC11CC=CC2NC12,2.83253,1.64694,1.28783,2.1207,80.5,-0.228,0.0141,0.2421,1029.7681,0.162344,-382.02843,-382.021127,-382.020183,-382.05993,29.944,-1838.961560166,-1851.265756638,-1861.934664656,-1709.113005323 +gdb_5334,c1c(nc2n1CC2)N,6.39258,1.63779,1.33748,2.8831,69.46,-0.1799,0.0361,0.216,890.9275,0.121846,-358.843125,-358.836377,-358.835433,-358.873894,25.724,-1478.267504439,-1487.3645024121,-1495.662053919,-1376.835694661 +gdb_44608,O=C1CN2C3COC1C23,3.07056,1.8412,1.50781,3.0086,67.33,-0.2338,-0.0266,0.2072,884.8318,0.126497,-437.874002,-437.867466,-437.866522,-437.905013,25.971,-1617.9943059601,-1628.113516094,-1637.003436097,-1507.691401449 +gdb_1338,CCC1CC1(C)O,4.87395,1.56612,1.4352,1.2841,68.11,-0.2454,0.079,0.3244,942.9933,0.169716,-310.912131,-310.903647,-310.902703,-310.944406,31.592,-1734.211482796,-1745.77396363,-1756.444126666,-1610.0927126321 +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_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_19826,OC1CC2C3CC3C12,3.46112,2.17332,1.82791,1.2583,70.16,-0.2299,0.0674,0.2973,798.2806,0.155172,-347.74083,-347.734132,-347.733188,-347.771227,27.562,-1723.2131325531,-1735.0084192261,-1745.084958748,-1602.159743854 +gdb_97995,CCC#CCCOC=O,9.35534,0.41708,0.41461,4.3631,83.81,-0.2582,0.0052,0.2634,2585.2596,0.156563,-423.028377,-423.017631,-423.016686,-423.068085,35.556,-1863.127559265,-1873.2712422501,-1883.939522759,-1738.5337647881 +gdb_39141,C1OCC11CCC2NC12,3.36883,1.33613,1.20361,2.322,77.6,-0.238,0.0732,0.3112,1098.1606,0.173564,-403.112171,-403.104551,-403.103607,-403.144734,29.927,-1903.4381099161,-1916.4319387791,-1927.693842802,-1767.6231995011 +gdb_111774,OCC1C2OCC12CO,3.29808,1.02327,0.89594,2.8769,71.77,-0.2345,0.0639,0.2983,1327.5112,0.158128,-460.09732,-460.087985,-460.087041,-460.131979,33.939,-1769.7140594891,-1780.742530164,-1791.411438182,-1641.695948399 +gdb_83716,CN1C2COC2CC1=O,2.73144,1.64466,1.1783,3.618,72.57,-0.2427,0.0296,0.2724,1055.6762,0.149037,-439.113737,-439.105764,-439.10482,-439.146554,29.64,-1768.0875561611,-1779.08214135,-1789.158053363,-1645.546971132 +gdb_43217,O=C1C2CCC3OC2C13,2.89239,1.81394,1.61016,1.5769,70.21,-0.2376,-0.0215,0.2161,888.7048,0.138534,-421.815893,-421.80947,-421.808526,-421.846533,26.532,-1730.1345568231,-1741.2138557271,-1750.696771735,-1613.2214725061 +gdb_56119,C#CC(=O)COC(=O)N,4.51197,0.86244,0.84656,2.1704,65.8,-0.2688,-0.0632,0.2056,1353.0401,0.098157,-473.838222,-473.828897,-473.827953,-473.873552,32.463,-1459.208801091,-1465.800155627,-1473.50408362,-1364.731046051 +gdb_9317,CCOCC(=O)C#N,6.57887,0.86356,0.77445,4.1617,64.92,-0.2845,-0.0868,0.1977,1406.2859,0.115667,-399.805021,-399.795961,-399.795016,-399.839824,29.91,-1478.5561585791,-1486.202355744,-1494.499279742,-1379.759886601 +gdb_19842,C1C2OCC3CN3C12,3.35397,2.54212,1.81403,1.3387,66.63,-0.2184,0.0828,0.3012,762.9066,0.144767,-363.802762,-363.796624,-363.795679,-363.832594,25.515,-1613.471848597,-1624.729360057,-1634.212276065,-1498.44129128 +gdb_102213,CCC(CC#CC)C#N,3.19539,0.74452,0.64605,3.6542,88.32,-0.2537,0.0357,0.2894,1805.5507,0.16838,-366.016179,-366.005055,-366.004111,-366.055054,37.609,-1979.8781187511,-1990.6737835871,-2001.93568761,-1848.2800688161 +gdb_44820,O=C1CC2CC12CC#C,2.96498,1.25084,1.01255,3.2868,78.8,-0.2402,-0.0097,0.2306,1190.3472,0.134114,-384.647299,-384.638742,-384.637798,-384.681178,32.038,-1761.01615724,-1770.756979447,-1780.239895455,-1646.391598246 +gdb_39082,C1C2COC11C=CCC21,3.44711,1.71715,1.46897,1.6798,79.05,-0.2218,0.0104,0.2322,942.9014,0.162579,-385.859151,-385.852789,-385.851845,-385.889383,27.796,-1893.612573994,-1906.507883944,-1917.176791962,-1763.328527905 +gdb_39132,C1C2N1CCC21COC1,3.46812,1.31899,1.19943,1.4778,77.29,-0.2355,0.0671,0.3026,1099.1955,0.173213,-403.104907,-403.097295,-403.096351,-403.137506,29.802,-1898.8798845401,-1911.878733475,-1923.140637498,-1763.087564449 +gdb_104753,CCC1(CO)OC1C#N,2.73173,1.16071,0.94086,2.784,72.79,-0.2828,-0.0077,0.2751,1265.6318,0.145553,-439.072401,-439.062655,-439.061711,-439.107495,34.703,-1742.1488441371,-1752.0308558691,-1762.1067678821,-1621.037097101 +gdb_33028,c1c(cncn1)CCO,4.73467,0.86123,0.77627,2.4736,76.41,-0.2495,-0.0396,0.2099,1434.568,0.138022,-418.05349,-418.04524,-418.044296,-418.087408,29.557,-1718.3537028571,-1728.2859153091,-1737.768831317,-1603.1374028761 +gdb_34480,C#CC1=C2CC3C2N3C1,3.82648,1.48996,1.24125,0.7945,87.01,-0.2079,-0.0688,0.1391,997.0757,0.123901,-363.457658,-363.450562,-363.449618,-363.488926,28.7,-1630.08640439,-1639.8554645021,-1648.745384505,-1520.4568170361 +gdb_99775,CC(O)C(CO)C1CO1,2.0554,1.31325,0.864,3.6427,74.88,-0.2526,0.0636,0.3163,1362.4428,0.180414,-461.330746,-461.320557,-461.319612,-461.366264,37.355,-1915.8483554091,-1928.118038886,-1939.972311405,-1774.9983127781 +gdb_99590,COC(C#N)C(C)C=O,2.26529,1.20209,0.82639,4.8805,73.75,-0.2647,-0.0422,0.2225,1370.1077,0.14371,-439.091295,-439.080758,-439.079814,-439.12801,35.521,-1754.004999183,-1763.390651296,-1773.466563309,-1633.9104442361 +gdb_131692,c1c(=O)c(con1)CO,2.65443,1.4851,0.95795,2.6591,67.11,-0.2519,-0.0665,0.1853,1128.5836,0.100528,-473.80689,-473.798974,-473.798029,-473.839864,28.46,-1439.5476891031,-1447.02320382,-1454.726504304,-1343.591522859 +gdb_71308,CC12CC3C1C(C#C)C23,3.27287,1.45189,1.15756,0.6041,86.51,-0.253,0.0478,0.3008,1095.4301,0.158329,-348.651805,-348.643807,-348.642863,-348.683852,32.164,-1900.1769456431,-1912.0462783781,-1922.715186396,-1771.2878520611 +gdb_46950,O=C1NCC2CC3C2N13,2.75012,2.00125,1.48818,4.9352,71.32,-0.24,0.036,0.276,903.393,0.139762,-418.007736,-418.001076,-418.000132,-418.03872,26.935,-1689.6426560711,-1700.572607833,-1710.055523841,-1572.5852446841 +gdb_76484,OC1C(O)C11CC(=O)O1,3.52207,1.08209,1.0226,4.7379,62.24,-0.2526,0.0074,0.26,1167.6157,0.110643,-494.886223,-494.877943,-494.876999,-494.91926,30.747,-1501.2581791811,-1509.3938333661,-1517.690757364,-1398.7081483651 +gdb_84337,CC1C=CC(C#C)C1=O,2.68121,1.34984,1.07553,2.6074,79.99,-0.2404,-0.0252,0.2153,1163.6609,0.13408,-384.685077,-384.676305,-384.675361,-384.719166,32.62,-1784.722192242,-1794.3281000141,-1803.811016022,-1670.229410138 +gdb_84670,CC1C=CC2CC3C2C13,2.57139,1.83206,1.44811,0.3332,86.16,-0.2308,0.0248,0.2556,1009.1865,0.185494,-349.939629,-349.932222,-349.931277,-349.971051,30.866,-2080.4464761451,-2094.4637721871,-2106.318044706,-1937.794227666 +gdb_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_14885,C#CC1=CCOCC1,5.01882,1.41334,1.14492,0.764,76.19,-0.2304,-0.0183,0.2121,1013.5106,0.130827,-346.580037,-346.572675,-346.57173,-346.611539,28.037,-1622.6566978301,-1632.2582130391,-1641.148133042,-1515.6676683481 +gdb_74625,CC1=CC2C3OC1C23O,3.04803,1.46068,1.40721,0.824,73.59,-0.2214,0.0061,0.2275,1008.7128,0.135451,-421.778621,-421.771048,-421.770103,-421.810235,30.301,-1706.7460413751,-1717.1037049291,-1726.585993428,-1590.444150824 +gdb_51385,O=CCC1C2CC(=O)C12,3.13368,1.03316,0.90062,3.5491,73.76,-0.2512,-0.0281,0.2231,1292.1419,0.134293,-421.821201,-421.812804,-421.811859,-421.855725,30.45,-1733.465374595,-1743.3059707331,-1752.788259232,-1618.9895352341 +gdb_74197,C1C=CNC(=O)C=C1N,2.32074,1.58488,0.94836,4.5125,81.52,-0.2069,-0.02,0.1869,1187.4209,0.138615,-418.056427,-418.048167,-418.047223,-418.090193,31.428,-1720.19669679,-1730.122634152,-1739.60555016,-1604.885015441 +gdb_34354,N#CC12COC1C1OC21,3.0422,1.6197,1.3181,2.1733,65.34,-0.2726,-0.005,0.2676,939.1052,0.1011,-436.61493,-436.608133,-436.607188,-436.64619,26.174,-1455.7669142261,-1463.945239023,-1471.648539507,-1358.991221228 +gdb_94753,CC1NCC2(OC12)C#N,4.05856,1.16358,1.02152,4.5242,73.98,-0.2402,0.002,0.2422,1172.3152,0.136382,-418.000001,-417.991862,-417.990917,-418.032591,30.766,-1684.788873956,-1694.7907399071,-1704.273028406,-1568.739242023 +gdb_77605,CC1C2(O)CC=CC12C,1.83936,1.66008,1.63584,1.3309,83.62,-0.222,0.0211,0.2431,1072.6,0.181296,-387.093197,-387.08394,-387.082996,-387.12622,36.098,-2040.135925494,-2052.991702377,-2064.846602405,-1898.232295252 +gdb_106918,CCC12CC1C(=O)CC2,3.62836,1.08129,0.97545,3.3827,82.96,-0.2318,-0.0061,0.2257,1295.6442,0.183019,-387.124566,-387.115842,-387.114898,-387.157955,33.734,-2059.8202553151,-2073.0104944951,-2084.865394523,-1918.1462933671 +gdb_60997,OC(C=O)C1NC1C#N,3.41241,1.09733,0.93615,6.2641,67.48,-0.2748,-0.051,0.2237,1208.5948,0.111014,-453.922559,-453.913767,-453.912823,-453.956837,31.005,-1499.860089129,-1507.674458706,-1515.971382704,-1397.984630488 +gdb_46668,O=C1CCN2C3CC12C3,2.81265,1.79108,1.34936,2.7209,76.83,-0.2249,-0.0243,0.2006,976.2903,0.149322,-401.881093,-401.874212,-401.873268,-401.912322,28.271,-1758.777205128,-1770.4576576541,-1780.533569667,-1635.4961594791 +gdb_121809,CCOCC(C)(N)C#N,3.43018,0.78524,0.74683,4.664,80.48,-0.2584,0.0291,0.2875,1624.9622,0.180218,-420.411973,-420.400934,-420.39999,-420.448596,38.971,-1942.6197718761,-1954.356072703,-1966.210972731,-1802.358960196 +gdb_131861,C(CO)Nc1n[nH]nn1,5.91187,0.78679,0.70967,2.5004,68.26,-0.2193,-0.0133,0.206,1512.2689,0.126226,-467.358004,-467.349529,-467.348585,-467.392314,29.889,-1463.283844537,-1472.1844321931,-1481.074352196,-1354.074688213 +gdb_45205,O=C1OC2CC3CC12O3,3.58531,1.60194,1.35859,4.1184,64.83,-0.273,-0.0177,0.2553,923.0448,0.11385,-457.703361,-457.697004,-457.696059,-457.734018,25.71,-1523.186481186,-1532.529462687,-1540.825759176,-1419.3990026221 +gdb_103802,CC1(CO)CN1C(N)=O,2.66822,1.20108,1.06945,4.409,72.75,-0.251,0.0369,0.2879,1213.5683,0.158105,-456.357665,-456.347823,-456.346879,-456.392533,36.161,-1772.2077802551,-1782.917476358,-1793.586384376,-1643.96062838 +gdb_104457,COC1(C)CCCCO1,2.44022,1.38293,1.26468,0.1871,81.41,-0.2525,0.0882,0.3406,1179.8433,0.205923,-425.445256,-425.435856,-425.434912,-425.478789,36.435,-2124.037643848,-2138.580164923,-2151.621056961,-1968.8270577521 +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_91754,CC1CC2CC1CCO2,2.34776,1.66997,1.50398,1.441,83.39,-0.2367,0.072,0.3087,1052.4943,0.209867,-388.315822,-388.308112,-388.307168,-388.347382,32.387,-2179.4924967051,-2195.0961354991,-2208.137027537,-2023.2998590241 +gdb_100504,CC(=O)C(=O)C(O)CO,2.14435,1.37848,1.01515,1.364,65.49,-0.2561,-0.097,0.159,1209.4007,0.131843,-496.120338,-496.110026,-496.109082,-496.156898,35.59,-1647.8248288021,-1656.462490187,-1665.9454061951,-1534.114550421 +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_39317,C1C2OCC3COC3C12,2.86356,1.76321,1.32483,0.8117,73.42,-0.2276,0.0737,0.3013,988.8009,0.162281,-422.986721,-422.979749,-422.978805,-423.018045,28.421,-1836.9880443611,-1849.4999463121,-1860.1688543301,-1707.133214428 +gdb_112811,CCC1CC(C)C1OC,2.32124,1.12802,0.84662,1.0314,90.05,-0.2395,0.0766,0.3161,1509.9987,0.227349,-389.480628,-389.469835,-389.46889,-389.516655,39.56,-2282.5671250451,-2298.0132590801,-2312.239515619,-2115.8066082951 +gdb_66588,CC12C3C4CCC1C4N23,2.95965,1.84253,1.5564,1.9053,80.26,-0.2342,0.0802,0.3144,951.2472,0.173867,-365.977081,-365.970036,-365.969091,-366.008183,29.102,-1955.3437718691,-1968.6990459161,-1979.96032243,-1818.868094477 +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_20203,C1OC2=NCC3C1N23,4.10744,2.7712,2.08654,3.4059,60.21,-0.2542,-0.0264,0.2278,659.0233,0.110292,-378.650166,-378.644853,-378.643909,-378.67934,21.473,-1369.454933803,-1378.5638544471,-1386.268409949,-1273.7598113031 +gdb_31021,CCc1c([nH]c(n1)O)C,2.30225,1.33308,0.8946,2.0793,79.54,-0.1905,0.0537,0.2441,1325.7395,0.159438,-419.269632,-419.260153,-419.259209,-419.304114,34.8,-1853.6421332211,-1864.5802426001,-1875.249150618,-1725.4087865441 +gdb_85172,CC1NC(=O)C1C1CN1,2.21458,1.65483,1.12274,3.5076,75.49,-0.2448,0.0263,0.2711,1126.2909,0.160046,-419.203566,-419.19476,-419.193816,-419.237405,32.666,-1812.1851236271,-1823.545546563,-1834.214454581,-1683.548288663 +gdb_111312,CCC1C2OC2C1(C)C,2.27946,1.3338,1.13666,1.7007,85.04,-0.2482,0.0831,0.3314,1258.407,0.203714,-388.265047,-388.255236,-388.254292,-388.299222,37.557,-2147.63072723,-2161.9159696151,-2174.956861653,-1993.079025584 +gdb_49192,O=CC1=CC2COC1O2,3.61625,1.37848,1.26,4.1703,68.09,-0.2577,-0.073,0.1846,999.6323,0.113722,-457.759089,-457.752279,-457.751335,-457.790617,26.069,-1558.1563027381,-1567.2150226621,-1575.51194666,-1454.9153845131 +gdb_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_82695,OC1C2OC3C2C13C#N,2.98452,1.58722,1.25403,4.179,66.46,-0.2645,0.0043,0.2688,965.0971,0.101501,-436.627901,-436.620985,-436.620041,-436.65928,26.924,-1463.9063334651,-1472.009984691,-1479.713912684,-1367.205314038 +gdb_29329,C#Cc1c(c(co1)N)N,3.37906,1.29137,0.93733,2.3712,81.74,-0.1892,-0.003,0.1862,1180.183,0.112693,-416.795226,-416.786516,-416.785572,-416.828197,32.907,-1556.6333383951,-1564.499791219,-1572.796715217,-1454.193749163 +gdb_103536,OCC1(O)C=CNC1=O,2.5527,1.47828,1.19822,4.2212,66.55,-0.2292,-0.0274,0.2018,1054.4269,0.123793,-475.050319,-475.041655,-475.040711,-475.083525,32.387,-1591.9589575501,-1600.742201023,-1609.632121026,-1482.7774116221 +gdb_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_7564,CC(=O)C1(COC1)O,3.2312,1.7784,1.45626,3.0025,60.73,-0.2458,-0.0284,0.2174,901.2483,0.127593,-420.864374,-420.855758,-420.854814,-420.898435,30.144,-1527.7290188371,-1536.542382742,-1545.432930254,-1421.833737542 +gdb_126274,CCc1c(onn1)C#C,2.13199,1.57292,0.95646,3.8809,78.19,-0.257,-0.0623,0.1947,1194.8771,0.110959,-416.762858,-416.754422,-416.753478,-416.796679,30.431,-1536.322127083,-1544.360517373,-1552.657441371,-1434.415920501 +gdb_2298,COCC1COC1,7.60321,1.33907,1.24869,2.0907,61.01,-0.2439,0.0828,0.3267,979.4096,0.147771,-346.815715,-346.80792,-346.806976,-346.848672,26.379,-1537.3763422031,-1547.593443741,-1557.077614767,-1426.800471277 +gdb_31347,CCc1cc(=O)cco1,3.42157,1.14161,0.90978,4.4125,78.64,-0.2304,-0.0319,0.1985,1278.3166,0.136701,-421.884362,-421.876206,-421.875262,-421.917612,30.312,-1773.0994705441,-1783.0912963511,-1792.5742123591,-1657.8241847171 +gdb_26042,NC(C#C)C1=NC=CO1,3.18981,1.26819,1.00216,1.9179,71.89,-0.2459,-0.0031,0.2428,1157.5684,0.112878,-416.788354,-416.779978,-416.779034,-416.822338,30.277,-1552.321096547,-1560.3971373771,-1568.694061375,-1450.517173932 +gdb_45229,N=C1OC2CC3CC2C13,3.42075,1.68492,1.51378,3.1861,76.03,-0.2501,0.0256,0.2757,924.5335,0.152317,-401.958799,-401.952676,-401.951732,-401.989086,26.274,-1807.538419482,-1819.69452383,-1829.770435843,-1683.666260355 +gdb_115071,OCC1CC=CC2CN12,2.88591,1.45337,1.1602,0.9148,79.7,-0.2217,0.0138,0.2355,1109.9809,0.172815,-403.125707,-403.117572,-403.116628,-403.158239,32.13,-1911.93207174,-1924.602733468,-1935.864637491,-1776.0977085461 +gdb_89061,CC1OC1CCC1CC1,4.77051,0.62167,0.59527,1.6915,87.26,-0.2567,0.0963,0.353,1958.7276,0.204562,-388.264326,-388.254321,-388.253376,-388.300466,36.663,-2147.178293241,-2161.34179888,-2174.382063409,-1993.85964678 +gdb_101653,CC(CO)CC(O)C=O,3.87143,0.66801,0.65412,2.9724,76.76,-0.2683,-0.0368,0.2316,1760.9917,0.179008,-461.367922,-461.357015,-461.356071,-461.404861,38.441,-1939.1766299931,-1950.995762008,-1962.850662036,-1799.2182776511 +gdb_460,CC1CN=CO1,6.95109,3.605,2.72215,1.8411,49.49,-0.246,0.0261,0.2721,504.1131,0.109554,-286.510514,-286.504912,-286.503968,-286.539796,19.819,-1238.122320175,-1246.160710465,-1253.27352498,-1154.3718314901 +gdb_28992,C#Cc1cnccc1O,3.10127,1.5184,1.01933,2.2511,81.02,-0.2429,-0.0405,0.2024,1079.8362,0.102286,-399.584333,-399.577004,-399.57606,-399.616013,28.386,-1573.242874116,-1581.087991634,-1588.791919627,-1476.98675857 +gdb_66461,OC12C3C1C1(O)C3CC21,2.98184,1.70055,1.51293,2.322,70.95,-0.2272,0.0625,0.2897,922.5851,0.13548,-421.741274,-421.734056,-421.733112,-421.772275,29.991,-1683.310462752,-1693.890892001,-1703.373808009,-1566.623909184 +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_57656,CC(C)(C1CC1)NC=O,3.17524,1.04058,0.97008,3.7181,82.86,-0.2443,0.0327,0.277,1331.4771,0.192931,-404.367599,-404.357575,-404.356631,-404.402229,37.895,-2063.378858854,-2076.641261569,-2089.089157602,-1915.49004777 +gdb_30885,COc1c(cc(o1)N)O,2.44808,1.40268,0.93167,2.5559,69.9,-0.1686,0.0476,0.2162,1222.823,0.123184,-475.025271,-475.016059,-475.015115,-475.059357,33.239,-1576.2411121181,-1584.680480659,-1593.570400662,-1467.61177411 +gdb_46686,O=C1CCC2C3C1CN23,2.92374,1.7508,1.33559,1.9442,73.69,-0.226,-0.0186,0.2074,969.7355,0.150457,-401.930926,-401.92405,-401.923106,-401.962187,27.922,-1790.0478611251,-1801.7314511961,-1811.807363209,-1666.7868957641 +gdb_119457,CC1CC2(CCO)CN12,4.86907,0.77762,0.7425,2.7669,82.63,-0.2259,0.0769,0.3028,1607.4379,0.193386,-404.302776,-404.293036,-404.292091,-404.337738,36.218,-2022.7018429471,-2036.1424582181,-2048.589726742,-1875.0213648511 +gdb_67450,CC12C3CC1CCC2C3,2.09493,1.80778,1.7405,0.2285,87.57,-0.2567,0.0769,0.3336,1023.9782,0.208494,-351.155192,-351.147318,-351.146374,-351.187163,32.489,-2215.371578798,-2230.8729336251,-2243.913825663,-2059.6928709881 +gdb_63509,CC1(C(O1)(C=O)C=O)C,2.12855,1.65992,1.07172,3.2205,71.86,-0.2573,-0.0698,0.1874,1130.5161,0.130799,-458.961237,-458.951626,-458.950682,-458.99532,34.416,-1684.6633721561,-1693.741544859,-1703.224460867,-1569.6547776541 +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_60589,CC(C1CO1)C1CCC1,2.94252,1.03032,0.81328,1.8116,85.5,-0.2597,0.0858,0.3455,1466.0107,0.205314,-388.261604,-388.252091,-388.251147,-388.296423,35.603,-2145.470213743,-2159.9424538101,-2172.983345848,-1991.322627893 +gdb_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_39447,C1N2CCCC3OCC123,2.35626,2.00754,1.34041,1.8099,78.41,-0.2298,0.0753,0.3051,1008.1686,0.173472,-403.111737,-403.10443,-403.103486,-403.143245,29.752,-1903.16577101,-1916.35601019,-1927.617914213,-1766.6888386 +gdb_133177,Cc1cc(n[nH]c1=O)F,3.10554,1.36681,0.95461,1.9815,67.96,-0.2392,-0.0654,0.1737,1122.5967,0.101194,-478.020153,-478.012583,-478.011639,-478.05237,28.221,-1464.541372573,-1472.2340054041,-1479.9379333971,-1368.1453225201 +gdb_58460,CC(C)C1(O)CC(O)C1,2.29529,1.22482,1.14237,2.2418,81.3,-0.2531,0.0661,0.3193,1262.6302,0.203232,-425.419248,-425.408863,-425.407919,-425.453814,39.899,-2107.7173897761,-2121.641814486,-2134.682706524,-1953.1550204771 +gdb_122148,COC(CO)CCCO,2.6201,0.70962,0.60353,1.0065,79.18,-0.2503,0.0728,0.3232,1894.0608,0.203269,-462.54269,-462.531217,-462.530272,-462.580458,39.949,-2048.5025029911,-2061.7435704,-2074.783834929,-1895.6933938381 +gdb_22078,CC(=NO)C1CC1(C)C,2.94823,0.97941,0.92631,0.6037,87.04,-0.2276,0.0119,0.2395,1417.1035,0.190934,-404.312092,-404.301379,-404.300435,-404.348,39.46,-2028.547716791,-2041.377765805,-2053.825661838,-1881.460862209 +gdb_111542,CC12C3OC(C13)C2CO,2.64923,1.47842,1.14038,2.0846,73.88,-0.2316,0.057,0.2886,1119.2292,0.158413,-422.952483,-422.944019,-422.943075,-422.985756,32.304,-1815.503391219,-1827.0790497421,-1837.74795776,-1686.871576327 +gdb_57497,CC(C)(C)CC#CC#N,4.05431,0.67103,0.66253,5.3834,93.71,-0.2816,-0.0374,0.2442,1761.1635,0.168288,-366.020049,-366.009642,-366.008697,-366.055521,38.024,-1982.306578581,-1993.5521673701,-2004.813443884,-1848.5731155191 +gdb_56351,NC(=NCC#N)C1CO1,3.93762,0.91108,0.84569,2.0051,71.78,-0.2523,0.0005,0.2528,1354.3537,0.123764,-434.056856,-434.047866,-434.046922,-434.091243,32.119,-1571.861726807,-1580.440402346,-1589.330322349,-1463.317102514 +gdb_102202,CCN(CC#N)CC#N,2.91889,0.92107,0.80423,3.9977,76.86,-0.2555,-0.0089,0.2466,1430.1196,0.146253,-398.133306,-398.123319,-398.122375,-398.169441,34.498,-1756.168022706,-1765.898804769,-1775.974716782,-1635.605346045 +gdb_6941,COCC1OC1(C)C,4.95691,0.98243,0.91573,2.462,73.02,-0.2526,0.0861,0.3387,1352.6093,0.17361,-386.117509,-386.107739,-386.106795,-386.152272,34.438,-1822.564122487,-1834.208179491,-1845.470711023,-1690.623452638 +gdb_23376,CC(N1CC1)C(C)=NO,2.673,1.03429,0.91598,0.7634,83.0,-0.2364,0.0143,0.2507,1388.8552,0.179913,-420.34094,-420.330634,-420.329689,-420.376523,37.575,-1898.045925079,-1910.242190003,-1922.096462522,-1757.1325040391 +gdb_42448,O=C(OCC#C)C1CN1,4.18254,0.85233,0.81952,1.7925,72.24,-0.2611,-0.0043,0.2568,1422.3141,0.122893,-437.848887,-437.839883,-437.838939,-437.884199,31.705,-1602.2344174251,-1610.804935347,-1619.69485535,-1494.630429123 +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_79299,CC1C2C3CC1C23C#N,3.75396,1.22473,1.12796,4.5705,82.31,-0.2593,0.018,0.2772,1132.7571,0.149144,-364.786582,-364.778923,-364.777979,-364.818648,29.961,-1836.1465547921,-1847.3394328251,-1857.415344838,-1713.6467578481 +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_108092,COC12CC3NC1C23O,2.56449,1.55438,1.27539,1.5717,71.97,-0.2084,0.0665,0.2749,1058.7672,0.147197,-438.982242,-438.973991,-438.973047,-439.014959,31.696,-1685.573260206,-1696.393397893,-1706.469309906,-1562.9699242771 +gdb_39560,C1C=CC2N3C=NCC123,4.1686,1.54891,1.29869,2.2047,77.27,-0.2309,-0.0121,0.2188,968.3023,0.138999,-380.862723,-380.856256,-380.855312,-380.893226,26.713,-1735.3215462171,-1746.373234725,-1755.856150733,-1618.2183266731 +gdb_65399,CC1(OC1C=O)C1CN1,3.91573,1.06665,0.95165,1.8789,74.0,-0.254,-0.0484,0.2056,1249.6771,0.145684,-439.044595,-439.035614,-439.03467,-439.078376,32.689,-1724.7003288831,-1735.062385,-1745.138297013,-1602.76466253 +gdb_92777,OC1CC=C(C=O)C1=O,3.36908,1.18174,0.89898,2.3642,69.9,-0.2515,-0.0903,0.1611,1212.5438,0.111562,-457.802524,-457.794259,-457.793315,-457.835891,29.679,-1585.4121561531,-1593.557850482,-1601.85477448,-1483.325226979 +gdb_117751,C(CO)C(C=O)(C=O)O,2.23734,1.23152,1.09045,3.3823,65.64,-0.2482,-0.0625,0.1857,1186.6606,0.131781,-496.104231,-496.094309,-496.093365,-496.139756,34.83,-1637.7175413391,-1646.599931234,-1656.0828472421,-1523.357791143 +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_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_96900,CN=C1OC2(C)CCC12,3.01782,1.27044,1.06073,2.4692,82.61,-0.2411,0.0322,0.2733,1230.1211,0.169983,-403.141833,-403.132715,-403.131771,-403.176077,33.651,-1922.051281874,-1934.105102255,-1945.367006278,-1787.291214088 +gdb_36471,C#CCC1OCC1C#C,2.90755,1.08752,0.84906,1.802,80.49,-0.2495,0.0277,0.2772,1335.6167,0.133124,-384.598513,-384.589242,-384.588298,-384.633517,33.586,-1730.4025031661,-1739.6952839471,-1749.178199955,-1616.483891797 +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_80960,CC12NC(C1O)C2C=O,2.39523,1.4242,1.24336,3.7836,73.31,-0.2414,-0.0389,0.2025,1093.7735,0.146532,-439.023904,-439.015356,-439.014412,-439.057209,32.179,-1711.7165401641,-1722.350307678,-1732.426219691,-1589.482179527 +gdb_132220,c1c(=O)cc([nH]c1O)F,1.91755,1.82021,0.93381,5.3571,63.93,-0.222,-0.0049,0.2171,1115.5275,0.089261,-497.907074,-497.899646,-497.898701,-497.938954,28.391,-1405.8542208571,-1412.7474072221,-1419.8577117011,-1315.984264404 +gdb_78023,CC1C2C(C)CCC12C,2.23277,1.40162,1.2176,0.1241,92.47,-0.2482,0.0795,0.3276,1243.809,0.229559,-352.371145,-352.361371,-352.360427,-352.404939,38.167,-2350.5414099611,-2366.6276031761,-2380.854487224,-2182.6356892861 +gdb_120602,CC1(CC1CCO)C=O,4.03565,0.69151,0.66843,3.8185,81.45,-0.2468,-0.0137,0.2331,1726.0978,0.179793,-424.226116,-424.215603,-424.214659,-424.262287,37.34,-1986.8679415021,-1998.9349395721,-2010.7898396,-1846.6836859201 +gdb_108689,CCC1=C(CCN1)C=O,2.08429,1.36163,0.88576,5.5914,87.79,-0.2014,-0.0247,0.1768,1344.4015,0.171506,-403.187697,-403.178343,-403.177399,-403.222433,33.956,-1950.8313546501,-1962.7370829071,-1973.99898693,-1816.3800212921 +gdb_127454,Cc1nc(nn1C)C=O,3.6539,1.14118,0.87919,6.5019,75.41,-0.2491,-0.0477,0.2013,1275.8466,0.123953,-434.112729,-434.103758,-434.102814,-434.14784,30.412,-1606.922537164,-1615.513135374,-1624.403055377,-1498.832229387 +gdb_107220,OCC12CC3CC3C1O2,3.89532,1.22348,1.11337,1.8417,73.69,-0.2509,0.0726,0.3235,1137.7854,0.160274,-423.000262,-422.992434,-422.99149,-423.032711,31.029,-1845.4851437301,-1857.459897977,-1868.128805995,-1716.336261422 +gdb_42911,O=C1C2CC2C1C1CN1,2.76605,1.5032,1.20848,3.7513,75.21,-0.2354,-0.0199,0.2154,1066.0552,0.148698,-401.905145,-401.897345,-401.896401,-401.937787,29.849,-1773.8700515961,-1784.973823351,-1795.049735364,-1651.475676164 +gdb_5213,CC#Cc1ccoc1,8.87961,0.97763,0.88554,0.8142,76.07,-0.2137,0.0006,0.2142,1256.756,0.10729,-345.412567,-345.404944,-345.404,-345.446802,26.551,-1517.9103855141,-1525.5710153861,-1533.275570888,-1426.007299901 +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_133679,CC(CC#C)C(F)(F)F,3.1094,0.95194,0.86226,1.5177,62.95,-0.272,0.0447,0.3167,1319.1182,0.118289,-532.237521,-532.228056,-532.227112,-532.272447,34.043,-1568.0119590921,-1576.2931953651,-1585.1831153681,-1460.4795068161 +gdb_115961,OCC1CCC2CCC12,3.02131,1.18488,0.97768,1.234,84.46,-0.2604,0.0766,0.337,1292.4106,0.207926,-388.291522,-388.282766,-388.281821,-388.32513,34.105,-2164.244028005,-2179.1912923851,-2192.231556914,-2009.336528756 +gdb_115547,COC1CCC1(C)C#C,2.36184,1.20148,1.05475,1.4025,85.7,-0.2465,0.0524,0.2989,1291.3961,0.179738,-387.040523,-387.030422,-387.029478,-387.075337,37.503,-2007.0825164281,-2019.408675715,-2031.263575743,-1866.3027548051 +gdb_108061,CCC12CC3CC1(C)C23,2.56999,1.50791,1.11442,0.3332,89.91,-0.2333,0.0923,0.3256,1207.7023,0.205734,-351.119318,-351.110338,-351.109394,-351.152736,35.32,-2192.8603209321,-2207.6676508051,-2220.708542843,-2038.0896186451 +gdb_121830,CCC(C)(C)CCCO,3.64818,0.62122,0.61043,1.351,92.87,-0.2614,0.0752,0.3366,2007.444,0.249166,-390.699548,-390.6873,-390.686356,-390.73753,44.467,-2419.5987754111,-2435.9089893391,-2451.321865397,-2240.6940769841 +gdb_102672,CCC(CC)NCC#N,2.65928,0.92753,0.75658,3.1399,86.39,-0.2387,0.0267,0.2653,1580.9775,0.204493,-384.478185,-384.467058,-384.466113,-384.515264,39.581,-2120.501630633,-2133.9604436651,-2147.000708194,-1967.4120249571 +gdb_64438,CC1(CCCNC1=O)C,2.17664,1.6425,1.20498,3.5945,82.16,-0.234,0.0343,0.2683,1147.5567,0.195686,-404.410401,-404.401198,-404.400254,-404.443961,35.698,-2090.237499072,-2104.0150866761,-2116.462982709,-1941.6772533581 +gdb_64363,CC1(C)CCCC11CO1,2.01927,1.78923,1.32467,1.6865,83.96,-0.2538,0.0751,0.3289,1116.9635,0.205479,-388.295838,-388.286564,-388.285619,-388.329731,36.346,-2166.9523568491,-2181.5745715671,-2194.614836096,-2012.2236976651 +gdb_84557,OC1C=CC2C3CC12O3,2.83257,1.82865,1.3888,2.8047,73.11,-0.2345,-0.0024,0.232,941.253,0.136165,-421.71833,-421.711275,-421.710331,-421.749428,28.85,-1668.9128962561,-1679.595609472,-1689.07852548,-1552.2872110611 +gdb_82475,CC1C2OC3(C)C2OC13,2.64781,1.75722,1.51753,0.2983,73.92,-0.2385,0.0705,0.3091,978.292,0.159291,-422.984265,-422.976652,-422.975708,-423.01587,30.67,-1835.4468822571,-1847.556550939,-1858.225458957,-1705.768382353 +gdb_97140,CN=C1CC2(CC2)CO1,4.41905,0.99926,0.91412,2.6844,82.96,-0.2394,0.0353,0.2747,1351.9787,0.171105,-403.154318,-403.145392,-403.144448,-403.189179,32.857,-1929.885731739,-1942.0600338481,-1953.321937871,-1795.5128370061 +gdb_70485,CC12OC1CC2OC=N,3.30265,1.03543,0.90687,4.829,75.53,-0.2511,0.0225,0.2736,1326.5735,0.14566,-439.044115,-439.03518,-439.034235,-439.078841,32.257,-1724.399124563,-1734.7900460941,-1744.8653305981,-1603.0564542151 +gdb_106548,CC1C2CC1(CO)C2O,1.97769,1.58023,1.25521,2.027,78.51,-0.2548,0.0611,0.3159,1142.1566,0.182163,-424.170398,-424.161208,-424.160264,-424.203929,35.506,-1951.90439504,-1964.8015875171,-1976.656487545,-1810.0635156981 +gdb_31840,CNc1ccc(cn1)O,5.01278,0.9941,0.83633,2.809,82.06,-0.1863,-0.0127,0.1737,1340.942,0.137484,-418.065944,-418.057571,-418.056627,-418.098832,31.595,-1726.168699943,-1736.023728788,-1745.506644796,-1610.306065692 +gdb_33893,C#CC12CC1C1COC21,3.94663,1.28776,1.17541,1.9792,79.8,-0.2306,0.0284,0.259,1074.8397,0.135777,-384.593432,-384.58601,-384.585066,-384.625072,29.839,-1727.2141299371,-1737.6671748591,-1747.150090867,-1611.1845782921 +gdb_124658,CC(C)Oc1nnon1,4.43705,0.98457,0.88584,3.78,67.26,-0.2809,-0.065,0.2159,1309.1017,0.122325,-471.151682,-471.143188,-471.142244,-471.185514,30.387,-1494.690042478,-1503.5793349721,-1512.4692549751,-1385.5411270181 +gdb_60284,CC(O)CN=C(N)C=O,3.27967,0.88766,0.83112,2.0538,77.14,-0.2391,-0.0634,0.1757,1448.3304,0.15772,-456.361454,-456.351472,-456.350527,-456.396609,36.42,-1774.585411856,-1785.2072566991,-1795.8755372081,-1646.5183550641 +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_17120,C1CC1C2CC(=O)C2,6.65709,1.06846,0.971,2.942,72.86,-0.2379,-0.0163,0.2215,1189.9063,0.153057,-347.800185,-347.792414,-347.79147,-347.832964,29.226,-1760.458929248,-1771.580898764,-1781.657438286,-1640.900266987 +gdb_65121,C1CC=C(C1)C2(CC2)O,3.31985,1.15858,0.9444,1.3662,86.1,-0.2167,0.0292,0.2459,1301.5261,0.183094,-387.092511,-387.083838,-387.082894,-387.125783,34.061,-2039.7054543201,-2052.927696459,-2064.782596487,-1897.958073819 +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_90725,CC1OC2C1OC21CC1,4.4415,1.16603,1.07275,1.0369,76.17,-0.2318,0.0638,0.2955,1187.8417,0.158246,-422.970228,-422.962143,-422.961199,-423.002859,31.408,-1826.6385384241,-1838.4520228581,-1849.120930876,-1697.603862754 +gdb_75035,CC1=CC=CCC(=O)N1,2.27737,1.67247,1.03764,3.1834,83.88,-0.2099,-0.0203,0.1896,1154.5715,0.149273,-402.011195,-402.003034,-402.00209,-402.043782,31.466,-1840.4173810461,-1851.2946220521,-1861.370534065,-1717.9884926191 +gdb_77837,CN1C2C(C#C)C1C2=O,3.4597,1.27185,1.05208,1.5296,77.48,-0.2491,-0.0055,0.2436,1130.4096,0.122103,-400.647018,-400.638756,-400.637812,-400.679668,31.329,-1612.235655867,-1621.2724129761,-1630.162332979,-1503.217262279 +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_30931,Cc1c([nH]c(=O)o1)CO,2.33658,1.36994,0.90279,4.5423,68.87,-0.2138,0.0137,0.2275,1243.5008,0.123957,-475.081678,-475.07286,-475.071916,-475.115535,31.801,-1611.6370122811,-1620.323619368,-1629.213539371,-1502.8639747121 +gdb_132900,Cc1cc(=O)occ1F,3.09096,1.36249,0.95118,3.8522,68.85,-0.2347,-0.0622,0.1725,1129.7955,0.099732,-481.847358,-481.839674,-481.83873,-481.87974,28.537,-1516.9860647571,-1524.6077890711,-1532.3117170641,-1421.0537438551 +gdb_3015,CCC(O)C1CC1,5.05888,1.55971,1.30606,1.5094,67.62,-0.2587,0.0769,0.3356,974.2407,0.170534,-310.908741,-310.900329,-310.899385,-310.941423,30.648,-1732.084227286,-1743.691888768,-1754.362051804,-1608.220853285 +gdb_114099,CCC1CC2(O)CCC12,2.98525,1.11017,0.95012,1.1867,85.48,-0.2424,0.0774,0.3198,1359.1504,0.205181,-388.270421,-388.260928,-388.259984,-388.304767,36.544,-2151.002960596,-2165.4877508431,-2178.528642881,-1996.5585629891 +gdb_101371,CCC(O)C1OC2CC12,3.36492,1.00646,0.89908,1.1591,78.35,-0.2366,0.0639,0.3005,1388.3543,0.181099,-424.180337,-424.170982,-424.170038,-424.214729,35.177,-1958.1412069911,-1970.934860483,-1982.789760511,-1816.840612898 +gdb_98537,CCC(=O)C12CC1CO2,3.43008,1.13896,0.94574,2.1136,77.44,-0.2387,-0.0201,0.2186,1289.8355,0.157351,-423.007748,-422.998733,-422.997789,-423.04221,32.991,-1850.1826761041,-1861.4125771681,-1872.081485186,-1722.296969413 +gdb_113171,CCC1OC1(C)C(N)=O,3.04502,1.00213,0.88272,2.4134,76.3,-0.2413,0.0226,0.2639,1405.6124,0.168595,-440.31692,-440.306595,-440.305651,-440.352522,37.35,-1895.2440973941,-1906.5398869031,-1917.801790926,-1761.0801631581 +gdb_27481,CC1=CC(=O)NC(=N)O1,2.08563,1.83431,0.9819,4.0774,72.43,-0.2492,-0.0406,0.2086,1137.1559,0.113555,-454.021437,-454.013538,-454.012593,-454.054107,29.423,-1561.9069240311,-1570.281659145,-1578.577955634,-1459.0224309181 +gdb_109258,OCC1=CCN2CC2C1,3.54474,1.10792,0.94341,1.163,80.49,-0.223,0.0219,0.2449,1278.7507,0.172409,-403.125488,-403.11715,-403.116205,-403.158525,32.296,-1911.7946472691,-1924.3379246701,-1935.599201184,-1776.27717612 +gdb_128680,Cc1c(c(n[nH]1)OC)N,3.22091,1.24278,0.91068,1.0627,76.27,-0.2009,0.0364,0.2373,1278.2567,0.147842,-435.280023,-435.270141,-435.269197,-435.315131,34.529,-1711.558407896,-1721.354450895,-1731.430362908,-1590.09525582 +gdb_10862,CC1CCC(O)CO1,3.4023,1.64998,1.41365,1.8827,70.69,-0.2452,0.0762,0.3215,975.9177,0.178446,-386.157319,-386.149427,-386.148483,-386.18909,31.052,-1847.545255777,-1860.3677746831,-1871.630306215,-1713.7270790001 +gdb_120395,CCCC1NC(=O)C1C,3.17393,0.84726,0.73208,3.826,83.84,-0.241,0.0386,0.2795,1630.4064,0.193206,-404.386324,-404.376043,-404.375099,-404.422197,37.078,-2075.128964879,-2088.230097781,-2100.677993814,-1928.020147482 +gdb_9656,NC1(CC1CO)C#N,3.37286,1.32403,1.27932,3.3283,66.08,-0.2736,0.0202,0.2938,1020.8021,0.13042,-379.908512,-379.899886,-379.898942,-379.942392,30.985,-1531.226754003,-1540.033842818,-1548.92439033,-1425.113727085 +gdb_91581,CC1CC2NC12CC=O,2.79276,1.1718,0.97039,2.734,79.9,-0.2303,-0.0268,0.2035,1272.447,0.169599,-403.116643,-403.107495,-403.106551,-403.151336,33.771,-1906.244330164,-1918.279325275,-1929.541229298,-1771.7660139191 +gdb_126263,CCc1c(n[nH]c1O)N,1.98623,1.70194,0.98042,2.3411,74.73,-0.1961,0.0456,0.2418,1202.4398,0.148244,-435.290806,-435.281285,-435.28034,-435.324989,34.932,-1718.324837443,-1728.3474111911,-1738.4226956951,-1596.2812395421 +gdb_41633,C1OC2C1CC1OCC21,2.7179,1.88563,1.54005,2.2684,72.97,-0.2462,0.0626,0.3087,931.3476,0.162388,-422.997501,-422.990649,-422.989704,-423.028896,27.509,-1843.7525913811,-1856.3397944121,-1867.008074921,-1713.942314587 +gdb_43471,N=C1OC(=O)C2CC1C2,2.55651,1.88714,1.30396,3.2038,70.54,-0.2726,-0.0179,0.2547,963.3817,0.127047,-437.926743,-437.919929,-437.918984,-437.958027,26.961,-1651.089758129,-1661.0345207611,-1669.923813255,-1540.958163575 +gdb_87961,CC1CC11CC(O)CO1,2.99077,1.13018,0.97416,1.014,79.04,-0.225,0.0669,0.2918,1301.8582,0.181949,-424.215285,-424.206106,-424.205162,-424.249757,34.938,-1980.0713915231,-1992.9754865991,-2004.830386627,-1838.8209981501 +gdb_119584,COCC12OC1CC2O,2.92727,1.05445,0.95384,1.9246,72.35,-0.2484,0.0711,0.3196,1330.36,0.15734,-460.10718,-460.097972,-460.097028,-460.141876,33.432,-1775.9012982291,-1787.0094625471,-1797.6783705651,-1647.9064049721 +gdb_79020,OC1C2C3C4CN2C1C34,3.71725,1.77765,1.59896,1.0469,73.08,-0.2351,0.0751,0.3102,877.1863,0.151397,-401.913383,-401.907118,-401.906174,-401.943633,26.815,-1779.0394707381,-1791.1064688081,-1801.182380821,-1655.1440937781 +gdb_106729,CCC12CC1(C)C=CC2,2.41959,1.4719,1.10011,0.2122,90.7,-0.2207,0.0255,0.2462,1228.4184,0.205666,-351.167382,-351.15816,-351.157216,-351.200773,36.312,-2223.020913508,-2237.6763862031,-2250.717278241,-2068.2332684781 +gdb_114833,CCC1OC2CCC1O2,3.17745,1.28266,1.2205,1.7186,76.76,-0.2455,0.0853,0.3308,1151.1294,0.184867,-424.245087,-424.237138,-424.236194,-424.277671,31.351,-1998.7724147411,-2012.4483458871,-2024.303245915,-1856.337284376 +gdb_53317,CC#CC1OC2(C)CC12,5.11165,0.80946,0.77435,1.5324,85.91,-0.227,0.0318,0.2588,1559.4354,0.156744,-385.829522,-385.819939,-385.818995,-385.86529,34.447,-1875.020109833,-1885.894213294,-1896.563121312,-1748.2099535681 +gdb_21344,c1ncn(n1)CC#N,5.86146,1.33688,1.2774,3.4624,59.36,-0.2844,-0.0194,0.265,918.6362,0.086482,-373.726742,-373.720166,-373.719221,-373.758815,22.538,-1256.974573062,-1263.513216842,-1270.031152825,-1176.109370759 +gdb_57852,CC(C)C(=O)C(O)C#C,2.20405,1.18901,0.96844,2.9434,77.49,-0.2583,-0.0349,0.2234,1320.6191,0.155004,-423.01045,-422.999852,-422.998908,-423.047483,37.794,-1851.8782054221,-1862.114759739,-1872.783667757,-1725.60582437 +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_106485,OCC12CC(C1)NC2=O,2.66232,1.66375,1.27416,4.3798,71.36,-0.2488,0.0122,0.261,1017.811,0.149585,-439.093705,-439.086021,-439.085077,-439.125721,30.47,-1755.5172958731,-1766.6932311631,-1776.769143176,-1632.4740761351 +gdb_115341,CCC1COC(C)C1O,3.23118,1.07134,0.90122,1.7588,81.93,-0.2371,0.0646,0.3018,1400.0203,0.205186,-425.439097,-425.42903,-425.428086,-425.474018,37.442,-2120.1728159171,-2134.296788489,-2147.3376805271,-1965.833212313 +gdb_80928,CC1C2OC1(C)C21CN1,2.8059,1.42269,1.25272,2.3526,80.24,-0.2326,0.0804,0.3129,1116.4763,0.169352,-403.054775,-403.046029,-403.045085,-403.087551,34.045,-1867.4216033521,-1879.708857081,-1890.970761104,-1731.740352354 +gdb_112770,CCC1OC(C)C1C#C,2.11018,1.34299,0.98063,1.1289,84.73,-0.2478,0.0408,0.2886,1315.1798,0.179949,-387.052356,-387.042275,-387.04133,-387.087825,37.005,-2014.507830425,-2026.846539892,-2038.700812411,-1874.139087197 +gdb_43912,O=C1OC2(CNC12)C#N,2.87174,1.5147,1.15728,4.2361,63.45,-0.2669,-0.0274,0.2395,1007.4422,0.089723,-452.735024,-452.727798,-452.726853,-452.766996,26.67,-1382.5228087281,-1389.542751911,-1396.65305639,-1292.571276105 +gdb_93148,CC1CC=CCN=CO1,2.54304,1.54282,1.04899,2.3293,81.41,-0.2382,-0.0057,0.2326,1174.1865,0.171741,-403.14764,-403.139114,-403.13817,-403.180532,32.888,-1925.6952266371,-1938.1205323461,-1949.382436369,-1790.0867666831 +gdb_117485,CCOC(=NC)C#CC,2.28555,0.86959,0.63994,1.5859,90.87,-0.2386,-0.0114,0.2272,1802.9718,0.167243,-403.135032,-403.123649,-403.122705,-403.173759,38.024,-1917.783593165,-1928.416105661,-1939.678009684,-1785.836648226 +gdb_13722,CCOCC1CN1C,4.5805,0.97999,0.88225,2.0406,76.84,-0.2235,0.0818,0.3053,1388.0492,0.186928,-366.221243,-366.211665,-366.210721,-366.256288,33.835,-1875.3872025981,-1888.040294074,-1899.895821611,-1736.885926154 +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_36780,C1CC(C1)CNCC#N,5.71024,0.58583,0.55164,4.2238,84.89,-0.2462,0.023,0.2692,1981.9485,0.183183,-383.260024,-383.250417,-383.249473,-383.295912,34.314,-1983.946259598,-1996.5817808221,-2008.43668085,-1843.480252475 +gdb_111047,OCC1C2CC1(N2)C=O,2.19029,1.69078,1.14061,2.6451,73.12,-0.2464,-0.0553,0.1911,1090.1672,0.148174,-439.011594,-439.003526,-439.002582,-439.044303,30.8,-1703.9919043741,-1714.9268762081,-1725.002788221,-1581.3835483731 +gdb_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_101086,CCC(C)C1(CO1)C=O,2.06221,1.32598,0.97748,2.0525,79.27,-0.2558,-0.0355,0.2202,1313.4281,0.179556,-424.221468,-424.211345,-424.210401,-424.256772,36.82,-1983.9512796701,-1996.2630062501,-2008.117906278,-1843.2229737851 +gdb_52898,CC#CC1(CN1C)C=O,1.90139,1.29187,0.8698,3.276,83.96,-0.2332,-0.0233,0.2099,1387.8071,0.143808,-401.903131,-401.89283,-401.891886,-401.940017,35.37,-1772.60624847,-1782.1406202161,-1792.216532229,-1652.8750212341 +gdb_73364,OC12CCC3C(OC1)C23,2.45581,1.96199,1.58926,1.3119,72.66,-0.2341,0.0636,0.2977,927.8977,0.161424,-423.020642,-423.013415,-423.012471,-423.051866,29.821,-1858.2737771501,-1870.625664306,-1881.294572324,-1728.3561963171 +gdb_64500,OC1(C2CN2)C2CC1O2,3.55695,1.32527,1.17186,2.4434,72.05,-0.2378,0.0407,0.2785,1084.3312,0.147409,-438.972973,-438.965059,-438.964115,-439.005524,30.931,-1679.7568792851,-1690.788487505,-1700.864399518,-1557.049376862 +gdb_11501,C1CC1N=C(C=O)N,6.15703,1.00904,0.93094,2.8198,75.73,-0.2303,-0.0589,0.1714,1229.9859,0.129889,-379.922776,-379.914601,-379.913657,-379.955911,29.815,-1540.177542379,-1549.267637753,-1558.158185265,-1433.597021256 +gdb_87842,OC1CC11NC2CC12O,2.88388,1.40512,1.18595,2.2716,72.18,-0.2261,0.0665,0.2926,1082.6836,0.146613,-439.001456,-438.993086,-438.992142,-439.034033,32.959,-1697.6302181321,-1708.3756822481,-1718.451594261,-1574.9390309431 +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_111961,CCN1C=NC(C)C1=O,2.76042,1.29073,1.05007,2.5535,77.43,-0.242,-0.0135,0.2284,1224.6805,0.159564,-419.268198,-419.259001,-419.258057,-419.303122,32.943,-1852.742285315,-1863.857352232,-1874.52626025,-1724.786297616 +gdb_14317,O=C1CC2OCC2=C1,5.58036,1.65379,1.3522,2.7871,65.27,-0.2451,-0.0544,0.1907,858.4826,0.108032,-382.526091,-382.519846,-382.518902,-382.556535,23.929,-1452.4718644671,-1460.996574232,-1468.701129734,-1357.933868563 +gdb_130390,[NH3+]CC(O)C1=N[N-]N=N1,3.29219,1.24197,1.03136,6.0239,65.78,-0.2752,-0.01,0.2651,1142.3444,0.126673,-467.360358,-467.352249,-467.351305,-467.393386,29.736,-1464.7610007231,-1473.891256673,-1482.7811766761,-1354.7473778611 +gdb_112920,CC1CC(CO)N=CO1,3.64625,1.02576,0.83992,3.2985,76.89,-0.2475,0.0157,0.2631,1380.5865,0.172082,-440.306623,-440.297835,-440.296891,-440.340168,33.214,-1888.7826372211,-1901.0429080631,-1912.3048120861,-1753.3279169721 +gdb_35885,C#CC1OCOC1C#C,2.19092,1.73509,1.1389,1.049,71.4,-0.2596,0.018,0.2776,1060.8123,0.110396,-420.538953,-420.530374,-420.52943,-420.572986,31.078,-1556.694834277,-1564.644118289,-1572.941042287,-1455.281849769 +gdb_89702,OC1CC2(CC1O2)C#C,3.68578,1.25158,1.15049,2.0113,74.52,-0.2495,0.013,0.2624,1091.8665,0.135812,-421.767685,-421.760021,-421.759077,-421.799579,30.895,-1699.883602951,-1710.1841631861,-1719.667079194,-1583.7574149201 +gdb_7484,CC1(COC1)OC=O,4.13461,1.32567,1.21996,3.0137,61.57,-0.2676,-0.0036,0.2641,1011.1921,0.128559,-420.874261,-420.866173,-420.865229,-420.907098,28.607,-1533.9332003201,-1543.077888977,-1551.968436489,-1427.269848009 +gdb_2751,CC1CCC1C#N,4.32357,2.21715,1.68273,4.1063,64.54,-0.3022,0.0285,0.3306,766.5848,0.137534,-288.653249,-288.646142,-288.645198,-288.684339,25.986,-1560.1749991911,-1569.9359016861,-1578.827076707,-1455.3169902731 +gdb_23595,ON=C1C2NC2C2NC12,3.13301,1.49687,1.15146,2.7638,72.99,-0.2291,-0.0075,0.2217,1041.5807,0.126039,-433.960804,-433.95367,-433.952726,-433.992257,28.597,-1511.588232339,-1521.331564582,-1530.221484585,-1401.20249664 +gdb_21279,Cn1cnc(n1)OC,6.98535,1.35918,1.15435,2.6809,64.36,-0.2246,0.0135,0.2381,1017.8932,0.120156,-395.999866,-395.992138,-395.991193,-396.032311,26.641,-1439.948039845,-1448.429451489,-1456.726375487,-1339.311911479 +gdb_118598,CCCC(NC=O)C#C,1.63739,1.20529,0.75546,3.2377,83.34,-0.2535,0.0197,0.2733,1545.1524,0.168418,-403.145798,-403.135149,-403.134204,-403.182609,37.504,-1924.5393550591,-1935.6324591611,-1946.893735675,-1791.3901028761 +gdb_53526,CC#CCN(C=O)C=O,2.86614,0.7957,0.73876,5.9435,76.09,-0.2527,-0.0382,0.2145,1592.0949,0.120938,-437.894031,-437.88376,-437.882816,-437.932649,33.338,-1630.562683721,-1638.3381477401,-1647.228067743,-1525.0332401731 +gdb_113467,COC1CC11CC2CN12,3.86197,1.05936,1.03079,1.0606,80.32,-0.2308,0.0806,0.3115,1267.0828,0.170193,-403.068263,-403.059678,-403.058734,-403.101586,32.683,-1875.8854447441,-1888.2737274221,-1899.535631445,-1740.5474411691 +gdb_22054,CC(=N[O-])C#CC(N)=[NH2+],4.31113,0.65296,0.57035,8.6127,108.26,-0.1749,-0.0654,0.1095,1853.0281,0.121478,-433.987326,-433.977043,-433.976098,-434.023371,36.027,-1528.231026037,-1535.998332439,-1544.887624933,-1420.726811666 +gdb_124165,CC#Cc1c(n[nH]n1)C,3.50705,0.98213,0.77465,1.0098,83.81,-0.2284,-0.0133,0.2151,1443.5008,0.12447,-396.92658,-396.917338,-396.916394,-396.964127,31.316,-1626.788217086,-1635.209387866,-1644.0993078691,-1520.4825449051 +gdb_122137,CCCCC(CC)OC,3.02626,0.6643,0.57159,0.9516,93.76,-0.242,0.0851,0.3271,2095.144,0.249126,-390.697874,-390.685487,-390.684543,-390.736994,43.236,-2418.5483253451,-2434.7713155221,-2450.18419158,-2240.3577321601 +gdb_4450,NC1=C(O)OC(=N)N1,3.59558,1.90453,1.25478,3.5804,58.36,-0.1787,0.0478,0.2266,891.2549,0.096153,-431.927149,-431.919633,-431.918689,-431.958557,28.094,-1257.984235043,-1264.820945598,-1271.932505095,-1169.812317944 +gdb_77789,NC1C2C(=N)OC12C#N,2.66484,1.45272,1.10417,2.5397,71.03,-0.2577,-0.0284,0.2293,1070.6731,0.101109,-432.833345,-432.825416,-432.824472,-432.86595,29.405,-1431.949182622,-1439.416539722,-1447.120467715,-1335.657299063 +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_36179,N#CCC12OC3C1NC23,3.78195,1.23779,1.14282,4.7785,68.97,-0.2541,0.0256,0.2797,1067.5567,0.112543,-416.700097,-416.692878,-416.691933,-416.732361,27.36,-1496.9390347341,-1505.741103477,-1514.037399966,-1394.055796639 +gdb_61361,CC(NC(=O)C#C)C=O,3.5468,0.78628,0.77792,3.2553,75.4,-0.2556,-0.0432,0.2124,1503.0505,0.120504,-437.886947,-437.876938,-437.875994,-437.923303,34.41,-1626.1174099651,-1634.057281342,-1642.947201345,-1519.168541059 +gdb_33676,N#CC12C3CCC1OC23,3.15553,1.44201,1.3728,3.604,73.24,-0.2544,0.0125,0.2668,986.6148,0.126643,-400.733721,-400.726899,-400.725955,-400.764999,26.921,-1666.642568694,-1676.5829387631,-1685.472858766,-1556.763232758 +gdb_4664,Cc1nc(co1)C=O,5.52366,1.40044,1.12501,4.4861,63.44,-0.254,-0.0521,0.2019,991.5059,0.095266,-398.649091,-398.641945,-398.641,-398.680907,24.925,-1381.051300123,-1388.1214440261,-1395.232376014,-1293.751620534 +gdb_22744,C1CC2(CC2)CC1=NO,4.09632,0.98933,0.89733,0.8454,82.76,-0.2372,0.0127,0.2499,1341.7365,0.171108,-403.114716,-403.106171,-403.105227,-403.148004,33.417,-1905.035120321,-1917.448503359,-1928.710407382,-1769.6751539311 +gdb_126873,CCN=C1N=CON=N1,1.50793,1.13674,0.69304,3.1719,72.7,-0.2587,-0.0361,0.2226,1575.6053,0.106537,-450.185057,-450.172815,-450.171871,-450.22917,35.234,-1503.704836772,-1509.35367279,-1517.650596788,-1407.64073898 +gdb_54217,CC(=O)C1(C)CCC1=O,2.11236,1.5011,1.32178,1.9201,76.71,-0.2411,-0.0433,0.1978,1106.8227,0.155989,-423.063603,-423.053844,-423.0529,-423.099005,35.096,-1885.2321912991,-1895.9952256671,-1906.664133685,-1757.936343068 +gdb_109235,COC1=NCC2C(C)N12,2.88464,1.39737,1.21744,1.368,76.18,-0.2296,0.0339,0.2635,1117.2501,0.160248,-419.19735,-419.188859,-419.187915,-419.230387,31.697,-1808.284527683,-1819.8426159541,-1830.511523972,-1679.144430501 +gdb_30963,CNc1c(oc(=O)[nH]1)N,2.47857,1.37933,0.92111,4.8931,69.13,-0.192,0.0422,0.2342,1228.4953,0.125315,-471.244568,-471.235679,-471.234735,-471.27833,32.293,-1552.9768434521,-1561.618269891,-1570.508189894,-1443.784002362 +gdb_20852,CCc1c(n[nH]n1)O,3.34397,1.8773,1.30358,0.8655,62.79,-0.2302,0.0038,0.234,923.3586,0.120338,-395.993874,-395.986201,-395.985257,-396.026347,27.69,-1436.188005917,-1444.703930556,-1453.001482063,-1335.569447803 +gdb_58368,CC(C)C(CC#N)C#N,2.32146,1.11474,0.80093,6.2556,80.3,-0.326,0.0148,0.3408,1428.5619,0.157795,-382.108565,-382.098369,-382.097425,-382.144346,35.993,-1889.2469938811,-1899.7358068161,-1910.404714834,-1762.0848050671 +gdb_108396,OCC12CCC1C2C#N,2.35594,1.3628,1.08942,3.7223,76.44,-0.2741,0.0256,0.2997,1165.0405,0.14799,-401.930754,-401.922137,-401.921193,-401.96428,32.062,-1789.939929577,-1800.5310264791,-1810.606938492,-1668.100272101 +gdb_37560,C1C2C3C1C21CCOC31,3.69853,1.65087,1.42742,1.5462,79.2,-0.2429,0.0862,0.3291,957.5493,0.161467,-385.794164,-385.787484,-385.78654,-385.82525,27.533,-1852.8326466111,-1865.5284086991,-1876.197316717,-1723.0844932081 +gdb_95131,OC1CCN2CC12C=O,2.49221,1.55514,1.14842,4.7199,72.36,-0.2396,-0.0312,0.2085,1089.596,0.147375,-439.06825,-439.059845,-439.058901,-439.101386,31.547,-1739.544054278,-1750.267555579,-1760.343467592,-1617.20364462 +gdb_112305,COC1CC(=O)C2CC12,3.0406,1.24391,0.97118,2.6011,76.23,-0.238,-0.0112,0.2268,1231.0457,0.159363,-423.036107,-423.027719,-423.026775,-423.069387,31.708,-1867.9782038351,-1879.601553042,-1890.27046106,-1739.3507815061 +gdb_87926,CC1NC11COC(=O)C1,3.58687,1.08302,1.00873,3.7866,72.27,-0.2566,0.0107,0.2672,1230.176,0.148165,-439.10913,-439.100856,-439.099912,-439.142357,31.081,-1765.196622198,-1776.0023271781,-1786.078239191,-1642.913315859 +gdb_110159,CNC1C(CC1=O)C#N,2.49446,1.20407,0.86594,1.567,74.71,-0.2398,-0.0433,0.1965,1305.9737,0.134941,-418.012589,-418.003482,-418.002538,-418.047097,32.402,-1692.687957248,-1702.0823944871,-1711.565310495,-1577.841887577 +gdb_119197,CCCC1(OC1C)C#C,1.89788,1.21642,0.84118,1.6851,86.18,-0.2566,0.0288,0.2854,1473.4245,0.178669,-387.048371,-387.037764,-387.03682,-387.084265,38.494,-2012.00720706,-2024.015846793,-2035.870746821,-1871.9051551571 +gdb_18930,CC1C2OC3C2OC13,3.6916,2.46993,1.97416,0.3421,62.47,-0.2414,0.063,0.3045,726.902,0.131824,-383.683838,-383.677863,-383.676919,-383.713641,24.394,-1551.116906776,-1561.588149459,-1570.478696971,-1442.805715831 +gdb_18510,O=COC1CC2NC12,4.69177,1.42008,1.30282,5.7639,61.76,-0.2482,0.0146,0.2628,940.2674,0.11925,-399.76525,-399.758181,-399.757237,-399.797029,25.82,-1453.59949814,-1462.495065724,-1470.792617231,-1352.905638946 +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_41607,C1OC2C1C21COC=N1,4.30447,1.3229,1.18811,1.2169,69.53,-0.224,0.0134,0.2374,1026.5069,0.125823,-437.84289,-437.835976,-437.835032,-437.874524,26.55,-1598.4712459521,-1608.3532576841,-1617.243177687,-1488.559279548 +gdb_33905,N#CC12CC1C1COC21,3.96223,1.29305,1.18136,4.7457,73.75,-0.266,0.007,0.2731,1046.7522,0.125733,-400.700464,-400.693447,-400.692503,-400.731912,27.548,-1645.773501881,-1655.5915076951,-1664.481427698,-1536.0008424751 +gdb_77681,CC1C2(O)CCCC12O,1.83607,1.60223,1.56934,2.3074,77.55,-0.2263,0.0676,0.2939,1084.0181,0.181937,-424.223305,-424.213925,-424.212981,-424.25673,36.232,-1985.1040137031,-1997.8819794701,-2009.736879498,-1843.196618407 +gdb_78345,OC1C2C1C1(CO1)C2=O,2.84544,1.39677,1.05881,2.5865,67.56,-0.2433,-0.0303,0.213,1100.3019,0.110929,-457.711906,-457.704104,-457.70316,-457.744249,29.434,-1528.5485455911,-1536.9847765871,-1545.281700585,-1425.8190472011 +gdb_125206,Cc1c2c(n[nH]1)OCO2,3.31859,1.60102,1.09781,2.6644,68.36,-0.2029,0.0202,0.2231,1043.841,0.114184,-453.938051,-453.930292,-453.929348,-453.970745,28.006,-1509.581458557,-1518.0440449311,-1526.3409689291,-1406.71202566 +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_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_24788,N=C1C=C(NC=N1)C#C,3.80444,1.21765,0.92242,5.7651,84.62,-0.214,-0.0515,0.1625,1178.4746,0.102625,-395.733652,-395.726034,-395.72509,-395.765862,28.876,-1506.066780648,-1513.7299205561,-1521.433848549,-1409.783054706 +gdb_109574,COC1C(O)C(C)C1=O,2.61086,1.33744,1.02197,2.3347,72.68,-0.2316,-0.0274,0.2042,1220.1617,0.156364,-460.154339,-460.144369,-460.143425,-460.189437,35.323,-1805.4939951601,-1816.12399762,-1826.792905638,-1677.751360521 +gdb_55021,CC(=O)C1NC1C1CN1,3.03564,1.17823,1.03363,4.8834,76.98,-0.2286,-0.0219,0.2067,1236.5473,0.158829,-419.167281,-419.158199,-419.157255,-419.201791,33.084,-1789.415959562,-1800.6031900141,-1811.272098032,-1661.200183137 +gdb_115366,COC1CCC(C)C=C1,2.9674,1.06323,0.9668,0.9104,88.78,-0.2424,0.0144,0.2568,1382.9973,0.206305,-388.302852,-388.293395,-388.292451,-388.337269,35.897,-2171.353704975,-2185.861085546,-2198.901977584,-2016.9538605071 +gdb_101818,CCC(C)COC(C)C,3.70716,0.61492,0.60604,0.946,94.1,-0.246,0.085,0.331,2078.7703,0.248743,-390.705143,-390.69293,-390.691985,-390.74362,43.796,-2423.1096882661,-2439.4418650091,-2454.854113558,-2244.5156067941 +gdb_10435,OCC1(CCO1)C=O,2.60414,1.95936,1.44736,2.7551,60.51,-0.243,-0.033,0.21,906.9255,0.128413,-420.854157,-420.845722,-420.844778,-420.887715,29.344,-1521.3177593841,-1530.244702418,-1539.13524993,-1415.106841062 +gdb_40118,C1CC12C3(CC3)OC=N2,2.365,1.9813,1.3037,1.5395,76.62,-0.2194,0.0217,0.2411,1002.1404,0.148067,-401.932235,-401.924661,-401.923717,-401.964812,30.096,-1790.869270406,-1802.114859195,-1812.190771208,-1668.434106889 +gdb_49970,O=CC1OC1(C=O)C=O,2.20506,1.38638,0.98703,2.5681,62.02,-0.2746,-0.1008,0.1739,1148.0931,0.084075,-493.681538,-493.672673,-493.671729,-493.716052,29.68,-1373.1591194301,-1379.150575362,-1386.26150735,-1284.9068811791 +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_78625,CC1N2C3C(C2=O)C13O,2.69155,1.73599,1.3616,3.7636,68.49,-0.2386,0.0008,0.2394,959.1058,0.123213,-437.8338,-437.826048,-437.825104,-437.865704,30.093,-1592.767189142,-1602.1233483321,-1611.013268335,-1483.024650168 +gdb_62441,OC1(C#C)C2OC=NC12,4.11214,1.28189,1.25466,2.4598,68.61,-0.2355,0.0042,0.2397,1002.4973,0.099831,-436.628519,-436.620865,-436.61992,-436.660451,29.167,-1464.2941340271,-1471.934683611,-1479.637984095,-1367.940127077 +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_75193,CC1=NCC(OC=O)O1,3.65902,0.98549,0.84991,3.3594,67.73,-0.2696,-0.0066,0.2631,1338.7992,0.123328,-475.072742,-475.064158,-475.063214,-475.107113,29.88,-1606.0295918571,-1614.86303605,-1623.7529560531,-1497.579093914 +gdb_76512,OC1C(O)C11CC2OC12,3.22499,1.25999,1.15399,0.6523,68.01,-0.2402,0.0511,0.2913,1093.97,0.134486,-458.884509,-458.876358,-458.875414,-458.917133,31.397,-1636.5158616041,-1646.510197447,-1655.993113455,-1520.591731471 +gdb_32707,CCN=C1OC=CC=N1,4.07583,1.11037,0.93858,4.1324,82.37,-0.226,-0.0638,0.1622,1264.801,0.136355,-418.029283,-418.020985,-418.020041,-418.063403,30.211,-1703.1635924941,-1713.065684514,-1722.548600522,-1588.074049331 +gdb_99992,COC(C)(C)C(C)C#C,2.62779,1.14263,0.98503,1.0819,87.79,-0.2513,0.0552,0.3065,1342.6478,0.200924,-388.256861,-388.245403,-388.244459,-388.292922,42.329,-2142.4939385561,-2155.7456736181,-2168.786565656,-1989.125718884 +gdb_38766,C1C2C=CC3NC3CN12,3.12726,1.62094,1.20025,0.9215,80.89,-0.2217,0.0077,0.2293,1043.4879,0.16269,-382.015436,-382.008386,-382.007441,-382.046526,29.205,-1830.8077082201,-1843.270664469,-1853.938944978,-1700.701874687 +gdb_122553,CCCOC1CC2NC12,5.10929,0.70313,0.67512,1.9286,83.8,-0.2268,0.0807,0.3075,1767.025,0.193668,-404.293702,-404.284212,-404.283268,-404.329106,34.819,-2017.0078262811,-2030.6053188021,-2043.053214835,-1869.6047071631 +gdb_61971,CC(=N)OCC(O)C#N,2.90048,0.88196,0.73088,2.2521,70.65,-0.2798,-0.0029,0.2769,1527.7714,0.133681,-455.15315,-455.143087,-455.142143,-455.189333,34.631,-1644.215397034,-1653.00930816,-1662.492224168,-1530.164381266 +gdb_93115,CC1CN=COC1C#C,2.0872,1.73507,1.25986,2.1275,77.13,-0.2478,0.0185,0.2663,1071.5951,0.147634,-401.927997,-401.919458,-401.918514,-401.960998,32.336,-1788.209887264,-1798.8499298681,-1808.925841881,-1666.040787563 +gdb_32795,CCNc1ccoc1C,3.16885,1.00266,0.7846,1.4671,84.27,-0.1813,0.0312,0.2125,1487.7379,0.170598,-403.176246,-403.166609,-403.165665,-403.211925,34.663,-1943.645749091,-1955.3738923011,-1966.635796324,-1809.78615672 +gdb_4282,c1nc(=O)nc(o1)N,4.21417,2.04765,1.37836,7.179,54.77,-0.2563,-0.0414,0.2149,797.0906,0.073553,-430.777401,-430.770803,-430.769858,-430.808529,23.628,-1164.358637225,-1169.994295554,-1175.919235532,-1089.381979378 +gdb_9977,O=CC(CC#N)C#C,3.11218,1.42813,1.02245,4.9938,65.37,-0.2703,-0.0521,0.2183,1065.1787,0.092473,-361.444055,-361.435537,-361.434592,-361.478065,28.84,-1389.065217562,-1395.2750466261,-1402.385978614,-1303.3983163911 +gdb_39614,C1CC#CC=CCC=C1,2.5539,1.62216,1.0951,0.9402,90.02,-0.2194,-0.0155,0.2039,1124.5684,0.161246,-348.73156,-348.72358,-348.722635,-348.763571,31.715,-1950.223925938,-1962.1045538351,-1972.772834344,-1821.3122420321 +gdb_100753,CC(O)C(C)C(O)CO,2.77498,0.95724,0.74636,1.5212,78.27,-0.2545,0.0557,0.3102,1553.3853,0.203813,-462.559833,-462.54898,-462.548035,-462.595601,40.643,-2059.2598897781,-2072.8900127671,-2085.930277296,-1905.1957626251 +gdb_32250,COc1cccnc1O,2.68112,1.57755,0.9995,2.2005,76.38,-0.2118,-0.0091,0.2026,1137.0233,0.126047,-437.943445,-437.935744,-437.9348,-437.975697,29.362,-1661.5704134471,-1670.9585755961,-1679.848495599,-1552.0462476051 +gdb_66547,CC12C3C4C(N13)C(=O)C24,3.09565,1.79134,1.46636,3.2466,71.46,-0.2334,-0.0234,0.21,914.4056,0.124559,-400.675132,-400.66829,-400.667346,-400.706238,27.314,-1629.8774438931,-1639.8052637821,-1648.695183785,-1519.890176409 +gdb_93048,CN1CC=CC2OCC12,2.30966,1.91303,1.1443,2.2754,80.92,-0.214,0.011,0.225,1093.4924,0.172397,-403.12111,-403.113132,-403.112187,-403.153551,30.952,-1909.047412867,-1921.8165935081,-1933.077870022,-1773.155946354 +gdb_40954,C1COC2(COC2)C=C1,3.63437,1.27325,1.12498,2.5519,77.46,-0.2449,0.012,0.2569,1131.5915,0.160534,-423.007878,-423.000077,-422.999133,-423.040674,29.997,-1850.2642522741,-1862.255949264,-1872.924857282,-1721.333115589 +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_85290,CC1OC(=O)C2CC12C,2.45645,1.58858,1.17791,4.7297,75.37,-0.2574,0.0135,0.2709,1105.925,0.159179,-423.075155,-423.066685,-423.065741,-423.107896,32.53,-1892.4811752671,-1904.053068736,-1914.721976754,-1763.515525587 +gdb_26715,Cc1c(c(c[nH]1)C=O)N,3.27509,1.20248,0.88544,4.9362,81.03,-0.1901,-0.024,0.1661,1267.2678,0.136094,-418.060545,-418.051228,-418.050284,-418.094926,33.255,-1722.780778852,-1732.043439201,-1741.526355209,-1607.855015538 +gdb_34877,C#CC1C2OC2C11CO1,2.33408,1.73613,1.2039,0.3758,70.87,-0.2497,0.0341,0.2839,1023.0947,0.110221,-420.515424,-420.5077,-420.506756,-420.54774,29.511,-1541.9301750161,-1550.415979223,-1558.712903221,-1439.439757555 +gdb_72158,CC12OC3CC1CC3O2,2.72878,1.99082,1.82618,1.9083,72.9,-0.2504,0.0931,0.3436,879.8497,0.162266,-423.030035,-423.023523,-423.022579,-423.060483,28.054,-1864.1679691871,-1876.9685252781,-1887.637433296,-1733.7634413701 +gdb_27358,Cc1cc(=O)nc([nH]1)O,2.01299,1.83547,0.96585,6.614,71.08,-0.2289,-0.0181,0.2109,1149.1924,0.113958,-454.029463,-454.021544,-454.0206,-454.061973,29.73,-1566.9433112651,-1575.305496199,-1583.6024201971,-1463.9584167121 +gdb_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_4454,c1(c([nH]c(=O)[nH]1)O)O,3.6869,1.84104,1.23359,4.2061,52.55,-0.1812,0.0372,0.2184,877.0706,0.083785,-451.835525,-451.827995,-451.827051,-451.866952,27.669,-1212.7602889221,-1218.699661607,-1225.218225099,-1131.337858627 +gdb_85797,CN1CC(C)(C#C)C1=O,2.54213,1.21036,1.18174,3.5112,80.89,-0.2412,0.0237,0.2649,1192.5397,0.14524,-401.940826,-401.931028,-401.930084,-401.975417,35.054,-1796.2602002251,-1806.1102089981,-1816.186121011,-1675.088839834 +gdb_9890,CC1(COC=O)CN1,3.9895,1.22731,1.15076,4.7527,65.63,-0.2598,0.0131,0.2729,1087.6794,0.141049,-400.996469,-400.987965,-400.987021,-401.030137,30.101,-1598.3488816971,-1608.121079354,-1617.6046228711,-1485.469425232 +gdb_50815,N=COC(=O)C(=O)C=O,5.02532,0.8331,0.71463,3.9602,60.11,-0.2657,-0.1364,0.1293,1438.4025,0.073679,-509.777783,-509.768676,-509.767732,-509.814372,29.125,-1284.9495517911,-1289.899970292,-1296.4179062751,-1204.376768682 +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_130413,[NH3+]CC1=C[N-]N=NC1=O,3.24518,1.43907,1.02929,8.2984,69.87,-0.2378,-0.055,0.1828,1091.3512,0.114902,-450.114284,-450.106918,-450.105974,-450.146253,27.834,-1459.294142315,-1468.0027122171,-1476.2996362151,-1355.6095752271 +gdb_31850,COc1cnc(cn1)N,5.13924,1.05683,0.88214,1.7322,78.38,-0.2022,-0.0352,0.167,1272.2831,0.125958,-434.118007,-434.109909,-434.108965,-434.15069,30.239,-1610.234529666,-1619.3729432331,-1628.262863236,-1500.620630037 +gdb_82222,CC1C2CC2C2CC1C2,2.29315,1.9465,1.41395,0.1917,87.6,-0.2522,0.0821,0.3343,1044.1908,0.209312,-351.144567,-351.13701,-351.136066,-351.17591,32.332,-2208.704295673,-2224.4045708531,-2237.445462891,-2052.631512211 +gdb_93344,CC1COC(=O)C1C=O,2.23833,1.64475,1.08534,3.4854,67.9,-0.2626,-0.0382,0.2244,1103.3793,0.135281,-459.018824,-459.010371,-459.009427,-459.052234,30.691,-1720.7997329391,-1730.604561064,-1740.087477072,-1605.3688248801 +gdb_55569,C#CCC(=O)NC(=N)N,2.66957,1.11381,0.79152,2.9846,74.27,-0.2289,-0.0111,0.2179,1368.3431,0.123197,-434.081438,-434.071988,-434.071044,-434.116647,34.424,-1587.287153045,-1595.577174444,-1604.467094447,-1479.25834115 +gdb_14994,OCC1OCCC=C1,4.25729,1.48567,1.18341,2.5882,69.88,-0.2468,0.0147,0.2615,1021.5249,0.155178,-384.942162,-384.934571,-384.933627,-384.974136,28.889,-1712.874921778,-1724.109215405,-1734.185754927,-1592.5550911 +gdb_18080,CCCC1C2COC12,4.79229,1.09882,1.05841,1.5794,74.94,-0.2319,0.0783,0.3102,1218.3419,0.176997,-348.961888,-348.953638,-348.952694,-348.995284,30.55,-1861.586397161,-1874.1848953541,-1885.447426886,-1729.0439461811 +gdb_5767,C1NC1C1=CC=CN1,5.96203,1.39996,1.22521,3.2071,72.6,-0.1915,0.0423,0.2338,981.4739,0.133388,-342.789384,-342.782445,-342.781501,-342.821102,26.365,-1593.148714614,-1603.015038621,-1611.905586133,-1485.93503691 +gdb_118518,CCC(COC)CC#C,2.74683,0.82009,0.66964,1.4641,89.31,-0.2555,0.0529,0.3084,1735.6218,0.202247,-388.251348,-388.239906,-388.238962,-388.288903,40.346,-2139.0344814391,-2152.2962566451,-2165.337148683,-1986.603760213 +gdb_10184,CCCC(OC)C#N,3.09705,1.1482,0.87847,3.4228,73.14,-0.285,0.0193,0.3043,1337.342,0.163536,-365.072606,-365.062866,-365.061922,-365.107611,33.532,-1782.4587672791,-1793.233096809,-1803.902632336,-1657.3033522471 +gdb_46157,O=C1COC(CO1)C#C,4.86241,1.03714,0.882,3.5025,68.39,-0.2601,-0.0001,0.26,1233.6663,0.111699,-457.748224,-457.74013,-457.739186,-457.781247,29.673,-1551.3384174531,-1559.591415821,-1567.888339819,-1449.035625183 +gdb_111762,CCN1C2CCC12CO,2.17212,1.3809,1.01815,2.6868,82.95,-0.2438,0.0811,0.325,1285.0066,0.193948,-404.303979,-404.294615,-404.293671,-404.338413,35.493,-2023.4567362741,-2037.1332949291,-2049.581190962,-1875.444933426 +gdb_4354,Cc1nccc(n1)N,3.79223,1.96544,1.30571,3.132,71.21,-0.2321,-0.0153,0.2168,905.9927,0.120918,-358.920358,-358.913004,-358.91206,-358.952538,27.235,-1526.731907036,-1535.448634555,-1543.746186062,-1426.185512457 +gdb_52971,CC#CC12CC1C1OC21,4.68959,0.90312,0.84362,1.9229,83.6,-0.2134,0.0324,0.2457,1405.1084,0.134045,-384.587824,-384.579341,-384.578396,-384.622871,31.331,-1723.6950594651,-1733.4823173381,-1742.964605837,-1609.803430983 +gdb_120038,COCC1C(C)CC1C,2.15327,1.15973,0.84211,0.8928,89.84,-0.2498,0.0799,0.3297,1502.6342,0.227615,-389.476984,-389.466339,-389.465395,-389.512626,39.357,-2280.2804822491,-2295.819487616,-2310.046371664,-2113.278374534 +gdb_11973,CC1(C)C2CC2C1=O,2.62234,2.23374,1.73544,3.0902,71.94,-0.233,-0.0078,0.2251,862.0264,0.15271,-347.803586,-347.795605,-347.794661,-347.835362,30.488,-1762.593087357,-1773.5832799831,-1783.659819505,-1642.405033569 +gdb_46469,N=C1NCC2(CO2)C1=O,3.06431,1.52965,1.10333,5.809,69.13,-0.2444,-0.0681,0.1763,1050.6218,0.11293,-453.939449,-453.93158,-453.930635,-453.972376,28.992,-1510.458716139,-1518.852276523,-1527.148573012,-1407.735492839 +gdb_64810,CC1(CC(=O)C1)C2CC2,3.78995,0.96332,0.95075,2.9393,82.87,-0.2369,-0.0161,0.2208,1339.4647,0.180879,-387.088393,-387.079306,-387.078362,-387.122857,35.051,-2037.121372258,-2050.083825671,-2061.938725699,-1896.1219824851 +gdb_130198,c1c(c(=O)c(n[nH]1)N)O,2.46314,1.84498,1.05551,5.1639,71.18,-0.1918,-0.0271,0.1647,1038.9682,0.102588,-470.032142,-470.024293,-470.023349,-470.064062,30.371,-1420.020236532,-1427.537166843,-1435.241094836,-1323.042485636 +gdb_30830,CCc1c(nc([nH]1)C)O,2.43763,1.27446,0.88912,2.769,80.75,-0.1835,0.0348,0.2183,1346.3535,0.159113,-419.267522,-419.257786,-419.256841,-419.302885,34.972,-1852.318089231,-1863.0949287971,-1873.7632093061,-1724.6375779831 +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_21557,NC1=CC(=N)NN=N1,4.15564,1.91472,1.31162,1.6512,67.37,-0.2121,-0.0579,0.1542,859.852,0.097886,-390.947071,-390.940375,-390.939431,-390.977691,25.881,-1246.286212265,-1253.6374802,-1260.749039697,-1157.51565158 +gdb_30061,CN1C=CN=C1C1CO1,3.26327,1.41927,1.06608,3.121,75.82,-0.2181,0.013,0.2311,1110.3604,0.137624,-418.017972,-418.010042,-418.009098,-418.050692,29.394,-1696.065838195,-1706.198853527,-1715.681769535,-1580.097782432 +gdb_8800,CCC(=O)C(=O)NC,4.96472,1.14098,0.94391,1.2528,67.06,-0.2382,-0.0583,0.1799,1237.5317,0.140105,-401.057383,-401.047847,-401.046903,-401.092599,32.121,-1636.5729649231,-1645.697573292,-1655.181116809,-1524.66489239 +gdb_52381,N=C(OCCC=O)C=O,7.27291,0.55229,0.52192,1.6135,69.25,-0.2647,-0.0841,0.1806,1959.5462,0.121002,-475.036374,-475.026678,-475.025733,-475.072965,32.092,-1583.2083445451,-1591.34399873,-1600.233291224,-1476.1509165821 +gdb_28445,Cc1ccc(nc1C)O,2.99854,1.37529,0.95394,1.4964,83.35,-0.2188,-0.0124,0.2064,1218.5956,0.148226,-402.038,-402.029464,-402.02852,-402.071006,32.344,-1857.2377597911,-1867.8796849221,-1877.955596935,-1735.0717976351 +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_130780,c1cc(=O)c(=O)onc1,2.53959,1.83853,1.16726,5.6691,66.08,-0.2734,-0.115,0.1584,968.9693,0.076277,-472.601837,-472.594464,-472.59352,-472.634637,26.272,-1311.21770604,-1317.256852656,-1323.774788639,-1228.5233150021 +gdb_59466,CC(C)C1CC1N1CC1,2.87056,1.02549,0.84918,1.0976,91.2,-0.232,0.0855,0.3174,1487.1714,0.216245,-368.373373,-368.363329,-368.362385,-368.408576,37.949,-2203.3353286691,-2218.3629142011,-2231.996802244,-2042.6911421421 +gdb_104983,CCC1(CC1)C(C)(C)C,2.24431,1.24616,1.0729,0.1974,94.85,-0.2597,0.0787,0.3384,1363.5866,0.250297,-353.552375,-353.541429,-353.540485,-353.587358,43.186,-2463.922246117,-2481.0501042721,-2496.46298033,-2283.3916718711 +gdb_63919,CC1(C)OC2CN3C2C13,2.9775,1.61044,1.5706,0.8003,77.06,-0.229,0.078,0.3071,979.8125,0.171318,-403.107356,-403.099527,-403.098583,-403.139044,31.806,-1900.416654081,-1913.2793335631,-1924.541237586,-1764.0526732911 +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_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_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_127916,CN=c1[nH]c(nn1C)O,2.4485,1.45128,0.9218,2.4506,74.7,-0.1782,0.0479,0.2261,1237.8645,0.135203,-451.335039,-451.325262,-451.324318,-451.37094,33.568,-1597.477271696,-1606.450022887,-1615.932938895,-1482.889108224 +gdb_54563,NC(=O)C12NC3C1NC23,3.10966,1.65749,1.23922,4.389,69.32,-0.2366,0.0162,0.2528,981.1334,0.125919,-433.977387,-433.970038,-433.969094,-434.009428,28.693,-1521.994214086,-1531.602631894,-1540.492551897,-1411.977453679 +gdb_79130,CC1=C2C3C(C1)C3C2O,2.26996,2.14132,1.36697,1.8028,82.94,-0.2032,-0.0286,0.1746,986.6438,0.159129,-385.798164,-385.790453,-385.789509,-385.829811,31.381,-1855.342682611,-1867.3914829201,-1878.060390938,-1725.9465617571 +gdb_91233,CC1CC2CC(=O)N2C1,2.48012,1.59625,1.34198,3.6807,78.24,-0.2381,0.0169,0.255,1057.3262,0.173131,-403.184221,-403.176195,-403.17525,-403.216952,31.175,-1948.650133366,-1961.3891935751,-1972.650470089,-1812.9406444631 +gdb_125018,Cc1c(c(=O)nno1)N,2.39534,1.87766,1.06085,5.3269,72.04,-0.2277,-0.081,0.1467,1047.6854,0.098866,-469.982271,-469.973851,-469.972907,-470.015431,30.668,-1388.7257351931,-1395.884357865,-1403.5882858581,-1292.526095457 +gdb_24904,N=C1CC2=C(N1)N=CN2,4.95007,1.31376,1.0464,2.9169,73.67,-0.1876,0.0113,0.1989,1068.1256,0.116593,-413.028006,-413.021011,-413.020067,-413.059385,27.26,-1541.829773576,-1550.771776826,-1559.068700824,-1438.0309998501 +gdb_120999,OCCC1OC2COC12,3.7452,0.92136,0.87115,2.1616,71.27,-0.2507,0.0572,0.3079,1380.2505,0.158879,-460.10784,-460.099204,-460.09826,-460.141978,31.629,-1776.3154541691,-1787.782553635,-1798.451461653,-1647.97041089 +gdb_25259,c1nc2c(o1)C(=O)NC2,3.39415,1.69036,1.13644,2.8878,65.07,-0.2585,-0.0394,0.2191,966.8537,0.092397,-452.800117,-452.793462,-452.792518,-452.831656,24.556,-1423.369252065,-1430.747502887,-1437.858434875,-1333.146008045 +gdb_58698,CC(C)C1(CCO1)C#C,1.91195,1.71992,1.13473,1.6276,84.12,-0.2516,0.0275,0.2791,1185.6612,0.179842,-387.042811,-387.03282,-387.031876,-387.077677,37.306,-2008.51825702,-2020.9134422971,-2032.768342325,-1867.7711258651 +gdb_101650,OCC(O)CC(O)C#N,4.02162,0.7402,0.64859,3.706,69.23,-0.2815,0.0166,0.2981,1640.6433,0.146115,-476.2198,-476.209983,-476.209039,-476.254953,35.502,-1697.9671904651,-1707.8040215491,-1717.8799335621,-1576.636442788 +gdb_53611,CC#CCC1CCC1O,3.9068,0.73205,0.65385,1.4194,87.71,-0.2365,0.0651,0.3016,1765.0255,0.180724,-387.056193,-387.045744,-387.044799,-387.093679,36.867,-2016.9155824581,-2029.0233686131,-2040.877641132,-1877.8125248831 +gdb_84994,CC1CC(C)(O)C(=O)O1,2.38699,1.5475,1.25117,3.1112,71.16,-0.258,0.0063,0.2643,1095.3078,0.158257,-460.221432,-460.212377,-460.211433,-460.254806,34.366,-1847.5954564971,-1858.799629692,-1869.4685377101,-1718.770996342 +gdb_18430,O=CC1C2OC(=O)C12,4.30701,1.54564,1.38419,3.7322,55.55,-0.2646,-0.0483,0.2163,863.2066,0.08267,-418.471563,-418.464955,-418.464011,-418.502884,23.703,-1281.9218208661,-1288.441011867,-1294.959575359,-1201.0490884551 +gdb_73261,OC12COC1CCC=C2,2.44005,1.7261,1.3802,2.321,76.27,-0.2439,0.0069,0.2508,1014.1873,0.160555,-423.023584,-423.01576,-423.014816,-423.055594,31.109,-1860.1199086281,-1872.097172911,-1882.766080929,-1730.695549869 +gdb_121825,CC(C)(CCOC)C=O,3.36516,0.70326,0.6806,3.0786,83.78,-0.2479,-0.0194,0.2285,1779.3459,0.201445,-425.430809,-425.41925,-425.418305,-425.468579,40.21,-2114.9720213251,-2128.159750469,-2141.200014998,-1962.4201908621 +gdb_109450,CNC1C(=N)OC11CC1,2.32668,1.45766,0.99803,1.7238,78.24,-0.228,0.0218,0.2498,1228.4405,0.159085,-419.175446,-419.166535,-419.165591,-419.20927,33.271,-1794.539570547,-1805.834105038,-1816.503013056,-1665.893322948 +gdb_95784,CC1COCC(O)C1=O,2.22582,1.65762,1.02155,2.2203,71.54,-0.2611,-0.031,0.23,1164.6855,0.159369,-460.190086,-460.18141,-460.180466,-460.22327,32.872,-1827.9255593831,-1839.3675584891,-1850.0364665071,-1698.981872518 +gdb_29796,Cc1cn(cc1C=O)C,2.35144,1.36146,0.87163,4.9266,84.42,-0.2191,-0.0254,0.1936,1313.7629,0.14721,-402.007732,-401.998414,-401.99747,-402.043109,32.746,-1838.244317379,-1848.3955304721,-1858.471442485,-1717.5661790621 +gdb_4259,CC1=CC(=N)N=CN1,3.99433,1.85033,1.27459,6.3168,73.33,-0.2053,-0.0129,0.1923,920.2499,0.121384,-358.889991,-358.882866,-358.881922,-358.921272,26.74,-1507.676341233,-1516.536768313,-1524.83431982,-1406.565816063 +gdb_28290,Cc1cn2ccnc2o1,5.32241,1.33738,1.07597,4.4358,74.13,-0.2152,0.0088,0.224,1070.7825,0.115021,-416.853192,-416.846257,-416.845312,-416.884447,26.754,-1593.007525089,-1601.987806388,-1610.284102877,-1489.4911304131 +gdb_25962,CC(=O)Nc1ccc[nH]1,4.8845,0.97364,0.81602,5.0724,80.36,-0.1845,0.0132,0.1978,1371.3927,0.136345,-418.075091,-418.066021,-418.065077,-418.111326,32.347,-1731.908524766,-1741.326179838,-1750.809095846,-1618.146163138 +gdb_28223,Cc1nc2c(o1)OCC2,4.74727,1.26326,1.01678,1.0178,72.48,-0.1939,0.0194,0.2132,1144.4942,0.125621,-437.909706,-437.901893,-437.900949,-437.94332,28.011,-1640.3988872961,-1649.716768437,-1658.60668844,-1531.729388712 +gdb_59106,CC1OC(=O)C1N(C)C,2.09557,1.60017,1.01505,4.0487,75.82,-0.2296,0.0069,0.2365,1216.4474,0.169303,-440.29852,-440.288896,-440.287952,-440.33297,34.991,-1883.6979317941,-1895.433605112,-1906.695509135,-1748.81110719 +gdb_22452,C[NH2+]C(C)C(C=O)=N[O-],2.77379,0.98074,0.83211,6.4218,80.21,-0.2345,-0.0763,0.1582,1436.6135,0.157412,-456.281099,-456.271121,-456.270177,-456.316289,35.33,-1724.1619261611,-1734.7862810401,-1745.455189058,-1596.1168321841 +gdb_117252,CCNC(=O)C1CCC1,4.39998,0.75438,0.7403,3.2847,85.24,-0.2398,0.0307,0.2705,1678.8335,0.194551,-404.379892,-404.369894,-404.36895,-404.41696,35.869,-2071.092826991,-2084.37154494,-2096.819440973,-1924.733882849 +gdb_108963,CCC1=CC2C3CC1C23,3.68927,1.232,1.12723,0.3112,87.64,-0.209,0.0243,0.2333,1191.251,0.18434,-349.934345,-349.926535,-349.92559,-349.966739,31.508,-2077.1307185891,-2090.8951285041,-2102.749401023,-1935.0884088581 +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_128440,COC(=O)c1ccno1,4.64956,1.08467,0.8844,1.1662,67.2,-0.2777,-0.0626,0.2151,1237.8511,0.100813,-473.843371,-473.835391,-473.834447,-473.876861,27.558,-1462.4398449321,-1469.875199073,-1477.579127066,-1366.807473332 +gdb_62892,CC1(O)C2OC1C21CC1,3.17556,1.50532,1.17716,1.7819,76.69,-0.2328,0.069,0.3018,1085.8656,0.156937,-422.930503,-422.922069,-422.921125,-422.962798,33.607,-1801.710743399,-1813.3052271921,-1823.97413521,-1672.4652247051 +gdb_46140,N=C1OCC(CO1)C#N,4.89793,1.02994,0.88088,1.4165,68.4,-0.2694,0.0059,0.2753,1228.5244,0.11411,-453.964651,-453.956778,-453.955834,-453.997724,28.369,-1526.2731979571,-1534.6642483051,-1542.961172303,-1423.6415909711 +gdb_78489,OC1C2C1C1OCCC21,3.1744,1.31643,1.28903,2.0958,73.58,-0.2352,0.0727,0.3079,1071.4449,0.160657,-422.983335,-422.975578,-422.974634,-423.01566,30.294,-1834.8632988871,-1846.8826062731,-1857.551514291,-1705.6366054631 +gdb_89295,OC1CC2(O)CC(=O)C12,2.17913,1.80664,1.18994,4.4611,68.56,-0.2361,-0.0181,0.218,1042.4866,0.133548,-458.943429,-458.934839,-458.933894,-458.977006,32.586,-1673.4886918841,-1683.207551276,-1692.689839775,-1558.162577828 +gdb_55669,NC(=O)OC(C=O)C#N,2.72223,1.03778,0.87487,5.6822,60.72,-0.2865,-0.0569,0.2296,1287.1461,0.086429,-489.930909,-489.9216,-489.920655,-489.966605,31.12,-1368.76655643,-1374.478770857,-1381.589075336,-1280.895843651 +gdb_113986,COC1CC1OCC#N,3.28213,0.94177,0.86143,4.0564,73.22,-0.2485,0.0085,0.257,1389.1324,0.145336,-439.045139,-439.035569,-439.034625,-439.080711,33.494,-1725.0416937791,-1735.0341470951,-1745.110059108,-1604.229896045 +gdb_113582,CCC1OC11CCOC1,4.33549,0.91338,0.83873,2.476,78.85,-0.2451,0.0801,0.3252,1452.4464,0.182272,-424.217362,-424.208289,-424.207345,-424.251792,33.622,-1981.3747277161,-1994.345338746,-2006.200238774,-1840.0979789651 +gdb_55540,CC(=O)NC(=O)C1CC1,4.41286,0.84226,0.75211,5.7463,76.32,-0.2412,-0.0203,0.221,1530.0081,0.146148,-439.137108,-439.127517,-439.126573,-439.173019,33.591,-1782.753069,-1792.732344627,-1802.80825664,-1662.153996817 +gdb_110420,COC1C2C3C1CC23C,4.49518,1.0846,0.99742,0.8956,83.44,-0.2347,0.0923,0.327,1282.7379,0.182058,-387.031597,-387.023011,-387.022067,-387.064528,33.271,-2001.481371094,-2014.7582065161,-2026.613106544,-1859.5200100241 +gdb_74150,CC1=CC(=O)CC12CC2,2.73668,1.40945,1.01671,4.3193,85.02,-0.2284,-0.0364,0.1919,1188.6264,0.159081,-385.927212,-385.918769,-385.917825,-385.960413,32.454,-1936.321464043,-1947.9109277641,-1958.579835782,-1807.9004921751 +gdb_120268,CCOC1C2NC2C1O,3.22627,1.09954,0.97613,2.3607,75.67,-0.2278,0.0711,0.2989,1300.3364,0.170488,-440.227135,-440.218129,-440.217185,-440.261302,33.697,-1838.903201829,-1851.026675709,-1862.288579732,-1703.8387921781 +gdb_115899,CCC1OCC2CC1C2,3.14441,1.27097,1.132,1.346,85.08,-0.2406,0.0805,0.3211,1215.6956,0.207947,-388.287099,-388.278641,-388.277696,-388.320196,33.413,-2161.4685556981,-2176.60281776,-2189.643082289,-2006.24039935 +gdb_59597,CC(O)C1CC=CC1O,2.55333,1.37497,0.97248,2.886,79.28,-0.2503,0.0036,0.254,1245.1372,0.182881,-424.238649,-424.229568,-424.228624,-424.27229,35.226,-1994.7325117991,-2007.698102757,-2019.553002785,-1852.9606584471 +gdb_46324,C1CCC2(C1)C(=O)CN2,2.94087,1.28698,1.1683,2.5595,79.19,-0.2357,-0.021,0.2147,1155.2193,0.17221,-403.160594,-403.152262,-403.151318,-403.19466,31.696,-1933.823978223,-1946.3710206781,-1957.632924701,-1798.952213835 +gdb_125511,Cc1ccn(n1)CC#N,4.16886,0.95206,0.88609,3.541,76.78,-0.2518,0.0001,0.2519,1330.8485,0.125155,-396.964286,-396.955762,-396.954818,-396.999176,29.984,-1650.44907144,-1659.320793682,-1668.210713685,-1542.476107846 +gdb_45219,O=C1CN2CC3OC1C23,3.16831,1.83307,1.44327,2.8237,67.28,-0.2241,-0.0394,0.1847,896.2313,0.126154,-437.849579,-437.843108,-437.842164,-437.880651,25.804,-1602.6686536531,-1612.828651872,-1621.718571875,-1492.404027191 +gdb_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_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_131340,OC1=NNC(=C1)C1CN1,4.60217,0.9898,0.86547,1.2133,72.76,-0.2206,0.0146,0.2352,1294.3462,0.126766,-434.058725,-434.050868,-434.049923,-434.091923,29.507,-1573.034541128,-1582.324184364,-1591.213476858,-1463.743808634 +gdb_25132,N=C1OC=CC(=C1)C#C,3.71475,1.20588,0.91036,3.0965,85.48,-0.2175,-0.0676,0.1499,1192.2889,0.101194,-399.549529,-399.542002,-399.541058,-399.581615,28.838,-1551.40305088,-1559.123921616,-1566.827849609,-1455.401703988 +gdb_69505,CC12CC1(C)C1(C)OC21,2.43632,1.61074,1.33467,1.7529,82.26,-0.2405,0.0875,0.328,1096.9269,0.180208,-387.054553,-387.045254,-387.04431,-387.087732,35.847,-2015.8864676981,-2028.7158892031,-2040.570789231,-1874.0807288601 +gdb_85471,CC1NC(=O)NC1C#N,2.47703,1.45943,1.09153,4.4618,69.32,-0.2656,0.0054,0.271,1109.093,0.126147,-434.131028,-434.122779,-434.121834,-434.163978,30.627,-1618.405324355,-1627.448984063,-1636.338276557,-1508.958969629 +gdb_4111,ON=C1COCC1O,3.04361,1.87281,1.21458,1.6898,60.22,-0.2601,-0.0096,0.2505,940.2622,0.118218,-436.886204,-436.878394,-436.87745,-436.918538,28.332,-1392.8233689631,-1401.253324869,-1409.550876376,-1292.221753592 +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_121084,OCCC1OCC(=N)O1,3.33726,0.92048,0.79848,2.2928,69.64,-0.2697,0.0203,0.2899,1435.3619,0.147374,-476.22901,-476.219981,-476.219036,-476.263901,32.097,-1703.7465483551,-1714.0778565311,-1724.1531410351,-1582.25139332 +gdb_49336,N=C1NCC(=O)N1C=O,2.34686,1.83506,1.03886,5.413,66.11,-0.2561,-0.043,0.2131,1055.8957,0.101839,-470.070071,-470.06222,-470.061275,-470.102825,28.356,-1443.821025393,-1451.336700686,-1459.04000117,-1347.366617003 +gdb_91692,OC1CC2CC1C2C=O,2.82304,1.26918,1.08576,4.2145,76.34,-0.2423,-0.0181,0.2242,1164.0333,0.160113,-423.018402,-423.010369,-423.009425,-423.051232,31.088,-1856.8681569901,-1868.7142718921,-1879.38317991,-1727.9583556111 +gdb_73213,OC12CCC1OC=NC2,2.53159,1.82653,1.37756,1.9763,71.34,-0.2411,0.0272,0.2683,974.3742,0.148794,-439.082153,-439.074357,-439.073413,-439.114459,30.335,-1748.2683119051,-1759.3739661871,-1769.4498782,-1625.4070697771 +gdb_89864,CC1CC2(CC2C#N)O1,3.04175,1.1319,0.96383,3.6093,77.78,-0.2481,0.0283,0.2764,1262.7731,0.146712,-401.939352,-401.9307,-401.929756,-401.973132,32.276,-1795.3352519591,-1805.9043860461,-1815.980298059,-1673.6549817691 +gdb_70811,CC12CC3(O)C1C=CC23,2.53284,1.92632,1.41697,1.4725,79.82,-0.2156,0.011,0.2266,978.9197,0.159169,-385.845616,-385.837858,-385.836913,-385.877098,31.865,-1885.1192396791,-1897.138547065,-1907.806827574,-1755.61957984 +gdb_84936,CN1C=CCCNC1=O,2.61257,1.57864,1.04688,2.8626,80.04,-0.2076,0.0181,0.2257,1153.7209,0.162023,-419.254975,-419.246378,-419.245433,-419.288522,32.054,-1844.444733808,-1855.936306125,-1866.604586634,-1715.624666216 +gdb_78436,OC1C2C1N1CC=CC21,3.43988,1.37558,1.32802,1.3899,75.6,-0.2056,0.017,0.2227,1025.6088,0.149171,-401.892931,-401.885768,-401.884824,-401.924219,29.144,-1766.20565667,-1777.709151658,-1787.785063671,-1642.9616340521 +gdb_118758,CCOC1(C)CC(O)C1,2.13027,1.32151,0.96873,2.5298,82.52,-0.2456,0.0764,0.3219,1342.3558,0.203595,-425.414691,-425.404592,-425.403648,-425.449552,38.509,-2104.8578312631,-2118.961723547,-2132.002615585,-1950.480577119 +gdb_9488,CC1COC1(C)C#N,2.96524,1.66616,1.5586,4.4331,68.31,-0.2742,0.0096,0.2838,930.5266,0.14092,-363.863597,-363.855122,-363.854178,-363.896918,30.504,-1651.6463586121,-1661.437381539,-1670.920925056,-1538.805180196 +gdb_33067,Cc1cc(c[nH]1)CCO,4.64567,0.74465,0.67646,2.6907,83.87,-0.1928,0.048,0.2408,1684.8079,0.171005,-403.188445,-403.178646,-403.177702,-403.223955,35.305,-1951.3007313821,-1962.9272181341,-1974.189122157,-1817.3350899901 +gdb_100603,COC(C)C(=O)NC=N,2.24326,1.07583,0.87862,1.5651,76.96,-0.2485,-0.0192,0.2294,1409.7999,0.157948,-456.37647,-456.366277,-456.365333,-456.412225,35.612,-1784.0080870001,-1794.497527444,-1805.166435462,-1656.317535608 +gdb_78953,CC1C2C3C4C(N24)C13C,2.44045,2.09203,1.54298,1.8509,80.81,-0.2221,0.0797,0.3018,957.7804,0.171484,-365.935115,-365.927522,-365.926578,-365.966608,30.904,-1929.0097291751,-1942.0211282901,-1953.283032313,-1792.7794078021 +gdb_68414,OC12CC(C1)CC21CC1,2.50545,1.82131,1.41179,1.4666,81.89,-0.2435,0.0746,0.3181,1014.0604,0.184165,-387.070147,-387.062415,-387.061471,-387.101692,32.542,-2025.6718430441,-2039.484571152,-2051.33947118,-1882.8407545 +gdb_69611,CC12CC1C1(OC21)C#C,3.62046,1.18944,1.15287,2.0477,80.38,-0.2263,0.0121,0.2385,1139.5365,0.13323,-384.581099,-384.572901,-384.571957,-384.613429,32.336,-1719.47506144,-1729.4411593781,-1738.924075386,-1603.8784910051 +gdb_97239,CN=C1C(=O)CCCO1,2.45824,1.51134,0.97324,4.6343,77.13,-0.2479,-0.0584,0.1896,1209.4449,0.147255,-439.110306,-439.101432,-439.100488,-439.145226,31.665,-1765.934572782,-1776.363772362,-1786.439684375,-1644.71363918 +gdb_129021,c1cnc-2cnn[nH]c12,4.14615,1.7082,1.20977,3.5283,75.97,-0.2371,-0.0838,0.1533,918.524,0.093664,-411.791248,-411.785467,-411.784523,-411.821322,23.101,-1393.604617668,-1401.531311356,-1408.642243344,-1302.357906469 +gdb_70844,CC12CC3(O)C4C(C13)N24,3.15831,1.78028,1.45579,1.0087,74.25,-0.2241,0.066,0.2902,939.6561,0.147315,-401.86363,-401.856237,-401.855293,-401.894793,30.362,-1747.8190154611,-1759.1781833791,-1769.254095392,-1624.496554218 +gdb_115908,OCC1COC2CC1C2,3.2602,1.22908,1.0706,2.6183,77.64,-0.2329,0.0722,0.3051,1191.4275,0.184658,-424.204101,-424.195998,-424.195054,-424.236633,32.158,-1973.053330867,-1986.632625627,-1998.487525655,-1830.585570034 +gdb_113886,CCC1CC1CC(C)=O,3.8218,0.69962,0.68307,2.7782,87.37,-0.2352,-0.007,0.2283,1785.2361,0.203318,-388.305921,-388.295133,-388.294189,-388.343561,38.42,-2173.2795300961,-2186.9516961881,-2199.992588226,-2020.9021471351 +gdb_133749,OCC(O)CC(F)(F)F,2.60398,0.95394,0.81859,2.0024,53.99,-0.2672,0.0556,0.3228,1363.4472,0.11868,-606.525245,-606.515551,-606.514607,-606.560879,34.095,-1475.2096530821,-1483.345934776,-1492.235854779,-1367.6094298341 +gdb_9966,COC1(C)C(C)C1C,2.38275,1.73041,1.54273,1.022,78.73,-0.2331,0.0794,0.3125,1036.8086,0.197597,-350.19082,-350.180765,-350.179821,-350.224801,36.751,-2004.900667635,-2018.143617571,-2030.592141113,-1859.354347648 +gdb_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_170,c1cnoc1,9.8405,9.63861,4.86926,2.8629,35.74,-0.2677,-0.0138,0.2538,272.9362,0.058014,-245.994065,-245.9905,-245.989556,-246.020256,12.232,-818.57921541,-823.452450304,-827.600912303,-768.758138355 +gdb_306,CC1CC(=O)C1,9.35988,2.40174,2.08257,2.8997,53.83,-0.2394,-0.0163,0.2231,615.4797,0.118664,-270.446915,-270.440714,-270.43977,-270.476747,22.568,-1346.817546628,-1355.36923928,-1363.0750498,-1257.034813926 +gdb_11575,OCC(O)CC1CC1,5.73434,0.94627,0.85989,2.8009,71.29,-0.2546,0.0732,0.3278,1349.3701,0.176348,-386.121721,-386.112614,-386.11167,-386.155696,33.588,-1825.207190395,-1837.267285866,-1848.529817398,-1692.772043454 +gdb_15870,CN1CC(O)C1C#C,2.5605,2.05405,1.26701,1.5295,71.54,-0.2273,0.0302,0.2575,974.5035,0.140189,-363.794624,-363.786102,-363.785158,-363.827457,31.435,-1608.365180355,-1618.1267103591,-1627.610253876,-1495.217777547 +gdb_77037,CN1C(CC#C)C1C=O,2.84972,1.10541,1.02703,1.502,80.07,-0.2353,-0.0422,0.193,1240.5126,0.144516,-401.886195,-401.876576,-401.875632,-401.920857,34.72,-1761.978756046,-1771.9410889301,-1782.017000943,-1640.851948794 +gdb_114037,CC1N2C(CO)CC12C,2.63145,1.2262,1.05789,2.8831,82.53,-0.2294,0.0727,0.3021,1266.3402,0.193358,-404.30287,-404.293159,-404.292214,-404.337156,36.805,-2022.760828793,-2036.2196418251,-2048.666910349,-1874.656154613 +gdb_66955,CC12C3C(CN13)C2C#C,2.89874,1.61002,1.21148,1.0525,81.61,-0.2347,0.0463,0.281,1050.8994,0.147005,-364.71433,-364.706375,-364.705431,-364.746429,31.456,-1790.8077745241,-1801.814909893,-1811.890821906,-1668.328685377 +gdb_21055,Cn1c(nc(n1)O)O,3.9739,1.87059,1.28218,3.0737,55.79,-0.2195,0.0367,0.2562,877.8936,0.096799,-431.951867,-431.944498,-431.943554,-431.983605,26.411,-1273.495002505,-1280.423956883,-1287.53551638,-1185.530163376 +gdb_127160,CN(C=N)c1cnno1,4.41554,1.1017,0.88663,3.4206,74.27,-0.2343,-0.0341,0.2002,1225.0065,0.112243,-450.10247,-450.093984,-450.09304,-450.136556,29.646,-1451.880750989,-1459.886510811,-1468.183434809,-1349.524620454 +gdb_123069,CCN=COCCOC,2.30554,0.84333,0.67985,3.1612,83.72,-0.2369,0.039,0.2759,1759.8121,0.191417,-441.466888,-441.45587,-441.454926,-441.504644,37.923,-1989.007747192,-2001.645778452,-2014.093674485,-1842.82450557 +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_54933,CC(=O)C1CC(N1)C=O,4.50334,0.8738,0.79282,2.3118,73.15,-0.236,-0.0262,0.2098,1430.2243,0.145449,-439.089737,-439.080301,-439.079357,-439.125341,32.779,-1753.0273401611,-1763.1038796831,-1773.179791696,-1632.235622715 +gdb_129791,c12c([nH]nc1onn2)N,3.5246,1.68576,1.14166,6.7223,64.85,-0.2262,-0.049,0.1772,948.5437,0.079473,-464.941123,-464.934178,-464.933234,-464.972228,26.33,-1202.372504936,-1208.678970386,-1215.196906369,-1117.894105811 +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_92083,CC1CC2CN2CC1O,2.60714,1.48919,1.23572,1.156,81.34,-0.2129,0.0641,0.277,1126.9343,0.195848,-404.331274,-404.322627,-404.321682,-404.3639,34.465,-2040.584594429,-2054.7110770371,-2067.158345561,-1891.4382553091 +gdb_48663,O=CC12CCC1(N2)C=O,2.53641,1.31984,1.12954,3.1995,73.15,-0.2619,-0.0623,0.1996,1117.8198,0.122878,-437.865904,-437.857643,-437.856699,-437.899122,30.072,-1612.9127380781,-1621.9494951871,-1630.83941519,-1503.99474593 +gdb_71332,CC12CN3C1C(C=O)C23,3.04635,1.57438,1.21788,1.2577,76.77,-0.2384,-0.0339,0.2044,1037.8991,0.146502,-401.858024,-401.850069,-401.849125,-401.890575,30.229,-1744.301200007,-1755.3077078671,-1765.38361988,-1621.849721256 +gdb_23604,ON=C1CCC1C1CO1,2.93273,1.06284,0.8166,1.247,76.36,-0.2479,-0.0001,0.2477,1373.1613,0.146184,-439.004656,-438.995797,-438.994853,-439.039249,32.242,-1699.6382469321,-1710.0768591471,-1720.15277116,-1578.212117887 +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_84706,OC1C=CC2CCC=C12,2.86498,1.57385,1.10508,1.7129,82.37,-0.2359,0.0084,0.2443,1107.0387,0.161575,-385.904287,-385.896749,-385.895804,-385.93609,30.356,-1921.9358202181,-1934.093179584,-1944.761460093,-1792.637590768 +gdb_119238,COCC1(NC1C)C=O,1.94529,1.41147,1.00861,2.5732,76.47,-0.2517,-0.0341,0.2176,1264.1209,0.168604,-440.259859,-440.24973,-440.248785,-440.29523,35.837,-1859.4378063451,-1870.8565876181,-1882.117864132,-1725.12891753 +gdb_126701,CCn1c(n[nH]c1=O)C,2.00342,1.86317,1.04835,3.181,73.66,-0.2143,0.0256,0.2399,1151.7384,0.148294,-435.327444,-435.318283,-435.317339,-435.362075,32.838,-1741.315512185,-1751.563989173,-1761.639901186,-1619.553038316 +gdb_100452,COC(C)C#CC(C)=O,2.87948,0.75057,0.62266,3.1366,84.08,-0.2579,-0.0502,0.2077,1807.6321,0.154802,-423.008664,-422.997604,-422.99666,-423.046757,37.251,-1850.7574743481,-1860.7041195071,-1871.373027525,-1725.150252836 +gdb_98105,C1CC1C(=O)C(=O)CO,4.27223,0.87287,0.77165,1.4327,71.52,-0.2389,-0.081,0.158,1463.7235,0.133278,-458.968648,-458.959112,-458.958168,-459.004167,33.275,-1689.313841355,-1698.439077233,-1707.921993241,-1575.206349777 +gdb_58907,CC(C)C12CC3C(C1)N23,3.08237,1.38005,1.23227,1.5401,84.58,-0.2385,0.0744,0.3129,1137.7349,0.194901,-367.167538,-367.159046,-367.158102,-367.200355,33.749,-2074.514633568,-2088.7390075801,-2101.186903613,-1925.7441723391 +gdb_60820,CC(C1CO1)N(C)C=O,3.28795,0.93915,0.91118,4.1132,77.07,-0.242,0.0294,0.2714,1373.5568,0.169205,-440.283965,-440.273975,-440.273031,-440.319628,35.265,-1874.5645382991,-1886.070543323,-1897.3324473461,-1740.4388821121 +gdb_33752,C#CC12CC(O1)C21CN1,2.46627,1.66743,1.27396,1.5995,76.55,-0.2464,0.0047,0.2511,1020.4083,0.122976,-400.602849,-400.595158,-400.594214,-400.634859,30.273,-1584.5192108461,-1593.9142755941,-1602.804195597,-1475.0992114981 +gdb_73189,OC12COC1CC2C#N,2.47019,1.44814,1.32342,2.8641,68.67,-0.2642,0.0143,0.2785,1027.5177,0.123808,-437.857882,-437.84977,-437.848826,-437.890891,30.098,-1607.8788608801,-1617.00911683,-1625.899036833,-1498.8297193511 +gdb_62493,CC1(C)C(C#C)C1(C)O,2.05391,1.40489,1.16452,0.8072,86.67,-0.227,0.0508,0.2778,1211.7189,0.177979,-387.05488,-387.04416,-387.043216,-387.089399,40.639,-2016.0916631411,-2028.0293943571,-2039.884294385,-1875.1267863631 +gdb_102367,CCC(CC)(C=O)C=O,1.77684,1.50394,1.04013,1.9004,79.2,-0.2512,-0.0504,0.2009,1272.6016,0.178173,-424.24766,-424.236693,-424.235748,-424.284121,38.348,-2000.3869953981,-2012.1691043821,-2024.023376901,-1860.3847174261 +gdb_10549,COCC1(CN1)C#N,2.67468,1.84721,1.31135,3.7373,65.64,-0.2763,0.012,0.2883,958.9734,0.130028,-379.887173,-379.878753,-379.877809,-379.920812,29.394,-1517.8363394521,-1526.772695121,-1535.663242633,-1411.572082865 +gdb_17777,O=CNC1C2CC1O2,5.66487,1.27016,1.16869,4.3247,63.58,-0.2519,0.0195,0.2714,1005.4186,0.119012,-399.74401,-399.737006,-399.736062,-399.77656,25.737,-1440.27120698,-1449.2075626491,-1457.505114156,-1340.0611572251 +gdb_115896,CCC1CCC2CC1O2,3.08781,1.24502,1.11134,1.5848,84.25,-0.2334,0.0789,0.3123,1232.2271,0.208173,-388.291631,-388.283245,-388.282301,-388.324506,33.423,-2164.3124264861,-2179.4918691961,-2192.532761234,-2008.9449631401 +gdb_16799,CC1=CC(=O)N2CC12,3.85556,1.95895,1.41573,4.9909,68.42,-0.2473,-0.0471,0.2001,866.2581,0.119534,-362.680186,-362.673313,-362.672369,-362.711175,25.93,-1536.896925327,-1545.9161121841,-1554.213663691,-1435.9633576951 +gdb_88758,CC1OC1C1CC2CC12,3.83367,1.01707,0.90101,1.8002,82.73,-0.248,0.0826,0.3306,1362.1209,0.182474,-387.040729,-387.032095,-387.031151,-387.074685,33.029,-2007.211783282,-2020.4584982721,-2032.3133983,-1865.893618937 +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_107455,CC1(C)CC2CC12CO,2.04514,1.56173,1.24622,1.3691,85.08,-0.2472,0.0708,0.3179,1170.3894,0.204862,-388.26636,-388.256719,-388.255775,-388.300211,37.728,-2148.4546465471,-2162.8465654621,-2175.8874575,-1993.6996319851 +gdb_32219,CCc1c(nccn1)C,2.53469,1.51245,1.03056,0.7956,85.35,-0.2389,-0.0391,0.1997,1195.1509,0.160304,-382.136367,-382.127676,-382.126732,-382.170178,32.039,-1906.692999099,-1918.1262130791,-1928.795121097,-1778.2946175551 +gdb_9974,C#CCC(C#N)C#N,3.26739,1.44242,1.04204,4.0395,64.53,-0.2963,-0.0204,0.2758,1039.4273,0.082197,-340.365439,-340.357312,-340.356368,-340.398506,27.897,-1327.804651437,-1333.371283776,-1339.889847268,-1248.1794069181 +gdb_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_36352,N#CCC1OC11CCC1,5.12095,0.82388,0.78159,5.2758,77.25,-0.2772,0.0304,0.3076,1465.025,0.146969,-401.935253,-401.926616,-401.925671,-401.969465,31.598,-1792.763092568,-1803.3416392901,-1813.416923794,-1671.353906266 +gdb_4404,c1cnc(=O)oc1N,3.8961,2.06804,1.35111,7.2508,61.96,-0.2309,-0.0483,0.1826,824.6886,0.084475,-414.725922,-414.718996,-414.718051,-414.757104,25.267,-1280.659272758,-1286.978288388,-1293.496224371,-1199.33912643 +gdb_38700,C1C2CC3CC=CC12O3,2.75233,2.0799,1.56408,1.4928,79.2,-0.2186,0.0153,0.2338,912.7278,0.162084,-385.87179,-385.865143,-385.864199,-385.90233,28.533,-1901.543660245,-1914.2601301301,-1924.929038148,-1771.4528869281 +gdb_43493,O=C1CC(=O)N2CCC12,2.35856,1.90245,1.1639,2.5835,69.45,-0.2418,-0.0437,0.1981,1018.4353,0.12542,-437.922339,-437.914992,-437.914048,-437.954564,27.78,-1648.3262084931,-1657.936508828,-1666.826428831,-1538.7850999081 +gdb_112504,OCC1OC(C#N)C1=O,2.31566,1.25988,0.99481,2.781,63.78,-0.2801,-0.0688,0.2113,1181.6123,0.098985,-473.810796,-473.80217,-473.801226,-473.845254,29.903,-1441.9987392571,-1449.028722584,-1456.732650577,-1346.973796369 +gdb_43952,O=C1CC23CN(CC2)C13,3.1792,1.56756,1.45747,2.8579,76.5,-0.2348,-0.0261,0.2087,960.7035,0.149343,-401.848148,-401.841292,-401.840348,-401.879204,28.368,-1738.103921123,-1749.8000613741,-1759.875973387,-1614.714316417 +gdb_33513,N#CC1(CC2CO2)CO1,2.72008,1.19716,0.92204,2.7387,68.88,-0.2779,-0.0052,0.2727,1238.9485,0.122664,-437.843668,-437.835078,-437.834134,-437.877974,30.544,-1598.959447954,-1607.7897546021,-1616.679674605,-1490.724185598 +gdb_37805,C1C2C3COCC1CN23,2.48603,2.05226,1.62951,1.8858,76.67,-0.2228,0.0691,0.292,922.3231,0.17564,-403.131539,-403.124816,-403.123872,-403.162324,28.185,-1915.591704228,-1929.148408664,-1940.410312687,-1778.661082811 +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_81698,OC1C2CC1CC=CC2,2.54394,1.55913,1.27156,1.4773,82.84,-0.2388,0.0324,0.2712,1087.6912,0.184904,-387.089208,-387.081288,-387.080344,-387.121115,32.239,-2037.632792093,-2051.327548509,-2063.182448537,-1895.028861807 +gdb_49043,N=C1NC2COC12C=O,2.12788,1.83902,1.35558,4.6754,68.02,-0.2462,-0.0426,0.2036,982.6184,0.111765,-453.905215,-453.897254,-453.896309,-453.938407,28.891,-1488.976573033,-1497.312402589,-1505.608699078,-1386.419639618 +gdb_72382,CC12NC=NC3C1OC23,2.85771,2.1006,1.40484,3.7117,71.55,-0.2236,0.0191,0.2427,909.7676,0.137229,-417.955167,-417.94791,-417.946966,-417.986509,28.916,-1656.65513545,-1667.210464339,-1676.693380347,-1539.822372285 +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_42194,O=C(C#C)C12CCC1N2,3.21687,1.321,1.03384,2.8992,77.49,-0.2558,-0.0568,0.1989,1140.1091,0.123249,-400.683709,-400.675453,-400.674509,-400.717022,30.697,-1635.2595885861,-1644.3001107491,-1653.190030752,-1526.657233465 +gdb_88350,CC1CN1C(C#C)C#C,2.14654,1.40624,0.93466,1.612,84.23,-0.2364,0.0231,0.2595,1273.1473,0.143696,-364.697996,-364.688206,-364.687262,-364.73275,36.154,-1780.558042518,-1790.413698872,-1800.489610885,-1659.744989766 +gdb_37789,C1C2C3CC=CC1OC23,2.46837,2.14534,1.62579,1.4775,78.45,-0.2186,0.0182,0.2369,911.5367,0.163332,-385.887429,-385.880854,-385.87991,-385.918067,27.745,-1911.3572734961,-1924.1189240291,-1934.787832047,-1781.3279960611 +gdb_70210,CC12CNC(=O)CC1O2,3.58196,1.30347,1.08576,4.4022,72.2,-0.2416,0.0335,0.2752,1128.1697,0.148418,-439.121852,-439.113612,-439.112668,-439.15471,31.326,-1773.179791696,-1784.006831982,-1794.082743995,-1650.664934536 +gdb_62981,CC1(O)C2CC2C1C#C,2.23741,1.58621,1.25652,0.6757,80.96,-0.2421,0.0452,0.2872,1090.2561,0.15688,-385.827796,-385.81882,-385.817876,-385.860779,35.34,-1873.937029299,-1885.192030723,-1895.860938741,-1745.379260469 +gdb_82030,CC1C2CN2C1(C)C=O,2.24007,1.49588,1.35194,2.7652,78.55,-0.242,-0.0238,0.2182,1095.9497,0.169013,-403.115192,-403.105996,-403.105052,-403.148915,34.518,-1905.333814605,-1917.3386892841,-1928.600593307,-1770.24681463 +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_35001,N#CC1C2CC=CCC12,2.24814,1.63093,1.5555,4.2372,80.24,-0.2453,0.021,0.2663,996.2331,0.150233,-364.834152,-364.826486,-364.825542,-364.866482,29.594,-1865.997157922,-1877.185643392,-1887.261555405,-1743.663023354 +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_123575,C1C2CC3=NC=NN3C12,3.94884,1.68516,1.30541,3.7231,72.86,-0.2455,0.0142,0.2597,939.6529,0.129132,-396.94775,-396.941595,-396.940651,-396.978252,24.842,-1640.072582616,-1650.4308736791,-1659.320793682,-1529.34610953 +gdb_62840,CC1(O)C2CC11COC21,2.62687,1.88292,1.50554,2.4684,75.74,-0.2356,0.0445,0.2801,952.1619,0.158801,-422.889345,-422.881808,-422.880864,-422.920715,31.412,-1775.8837279771,-1788.041087343,-1798.709995361,-1646.0577634581 +gdb_80377,NC1(CC2C(O)C12)C#N,3.32872,1.30844,1.14741,5.1936,72.15,-0.248,0.0288,0.2769,1080.4061,0.136592,-417.975257,-417.96695,-417.966006,-418.00768,32.276,-1669.26179126,-1679.158235699,-1688.641151707,-1553.107365324 +gdb_9982,C#CCC(C=O)C=O,2.70931,1.5064,1.00742,1.6385,64.71,-0.2622,-0.056,0.2061,1087.3441,0.102725,-382.519529,-382.510762,-382.509818,-382.553892,29.664,-1448.354150409,-1455.296282476,-1463.000837978,-1356.2753622761 +gdb_47394,N=C1OCCC11CCO1,2.72476,1.64294,1.26324,2.66,72.57,-0.2457,0.011,0.2567,1033.8529,0.149321,-439.087413,-439.079608,-439.078664,-439.120141,29.493,-1751.5690092451,-1762.6690159461,-1772.744927959,-1628.972575915 +gdb_42291,N=C1CCN1C(=O)C#N,2.62443,1.51473,0.97226,4.21,71.18,-0.2821,-0.08,0.2021,1124.4735,0.101134,-432.892658,-432.884456,-432.883512,-432.926168,28.769,-1469.168623939,-1476.464671082,-1484.168599075,-1373.444636025 +gdb_107150,CCC12CC3(CO3)C1N2,4.33212,1.00099,0.94439,2.2557,79.91,-0.2509,0.0804,0.3313,1324.4023,0.170403,-403.090053,-403.081402,-403.080457,-403.123572,33.045,-1889.5588658541,-1901.9057329381,-1913.167009452,-1754.3438540431 +gdb_4090,ON=C1CCOC1=N,3.57913,1.91715,1.28535,2.811,63.92,-0.252,-0.0441,0.2079,892.5536,0.108073,-415.827331,-415.820243,-415.819298,-415.858889,26.125,-1343.951713025,-1351.946177685,-1359.650105678,-1249.496548309 +gdb_56158,CC(=O)CCC1(CC1)C,3.46277,0.74734,0.69638,2.5686,86.6,-0.2412,-0.0072,0.234,1739.3162,0.202681,-388.310318,-388.299577,-388.298633,-388.347415,38.868,-2176.038687169,-2189.740346184,-2202.781238222,-2023.320566821 +gdb_103598,CCC1(CC(C1)(C)C)O,2.93307,1.0471,0.93791,1.3382,89.1,-0.2494,0.0678,0.3172,1433.736,0.226212,-389.498733,-389.488007,-389.487063,-389.533681,41.508,-2293.9281754901,-2309.416352628,-2323.643236676,-2126.490576529 +gdb_45632,N=C1CN=C(CC#N)N1,5.8465,0.88824,0.77849,5.399,73.22,-0.2461,-0.0164,0.2297,1370.0533,0.113519,-413.025819,-413.017481,-413.016537,-413.059785,29.707,-1540.457411393,-1548.556670056,-1556.853594054,-1438.28200345 +gdb_121572,CC#CC(=O)CCCO,4.99516,0.5213,0.4776,4.6463,83.96,-0.2538,-0.0443,0.2094,2254.6784,0.155165,-423.016173,-423.004806,-423.003862,-423.056372,37.207,-1855.4694394291,-1865.223439325,-1875.8923473431,-1731.183751871 +gdb_120273,COCC1C2CC2C1C,2.85321,1.02587,0.87771,0.7751,86.14,-0.2483,0.085,0.3333,1449.7892,0.205163,-388.249606,-388.239935,-388.23899,-388.284429,36.07,-2137.9413607611,-2152.314454406,-2165.354718935,-1983.796284947 +gdb_29003,Cc1cccnc1C=O,3.01596,1.51378,1.01408,3.4688,81.13,-0.2505,-0.0694,0.1812,1115.8404,0.125512,-400.827487,-400.81976,-400.818816,-400.859788,28.818,-1725.4815775881,-1734.854052012,-1743.743972015,-1616.244183359 +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_15406,CCCC1OC1C=O,4.53619,0.92897,0.82753,2.7758,70.28,-0.2592,-0.0399,0.2193,1394.7375,0.151248,-384.932528,-384.92357,-384.922626,-384.967105,31.206,-1706.829500072,-1717.205988896,-1727.282528418,-1588.143075321 +gdb_50702,O=CC1NCCN2CC12,2.98961,1.38622,1.08299,1.5318,76.44,-0.2237,-0.0263,0.1974,1131.4276,0.1609,-419.178198,-419.170252,-419.169308,-419.210887,30.529,-1796.266475315,-1808.166555991,-1818.835464009,-1666.908005001 +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_28596,c1c(oc(n1)N)C2CC2,3.97553,1.11396,0.93543,2.0689,77.39,-0.1929,0.0295,0.2224,1251.788,0.137862,-418.033653,-418.02568,-418.024736,-418.066516,30.357,-1705.905806824,-1716.011839269,-1725.494755277,-1590.027484848 +gdb_51504,O=CCC1N=COC1=O,3.4945,1.05157,0.83908,2.929,62.97,-0.2605,-0.044,0.2165,1265.6556,0.099993,-473.872278,-473.864258,-473.863314,-473.906539,27.56,-1480.579247595,-1487.9895013761,-1495.6934293691,-1385.430685434 +gdb_122913,COCCCC(C)C#N,4.74921,0.52586,0.48781,3.692,84.68,-0.2612,0.0374,0.2986,2235.8416,0.192207,-404.361227,-404.350099,-404.349155,-404.398864,38.176,-2059.3803715061,-2071.9500042851,-2084.397900318,-1913.3784799851 +gdb_9500,OC1CCC1(O)C#C,3.04988,1.70872,1.51536,1.0653,67.09,-0.2477,0.0241,0.2718,907.2232,0.128352,-383.689716,-383.681419,-383.680475,-383.722096,31.384,-1554.805404678,-1563.819571463,-1572.710118975,-1448.111304426 +gdb_119444,COCC12CC1C(=N)O2,4.66268,0.89882,0.8546,3.4275,75.4,-0.2588,0.0213,0.2801,1398.0038,0.146343,-439.041853,-439.03304,-439.032095,-439.076154,31.973,-1722.9796992051,-1733.4471768341,-1743.522461338,-1601.3703375321 +gdb_133300,COc1ncc(nn1)F,5.15059,1.08112,0.89861,1.2467,63.97,-0.2513,-0.0827,0.1686,1180.286,0.088935,-494.035012,-494.027689,-494.026745,-494.067216,26.428,-1325.26135746,-1332.2198047611,-1339.330736749,-1235.234523757 +gdb_16606,O=C1CC2OC2C1=O,3.25257,2.39855,1.55955,4.4623,54.71,-0.2442,-0.0959,0.1483,761.7475,0.083389,-418.483318,-418.476985,-418.476041,-418.514086,23.316,-1289.2981891611,-1295.989945137,-1302.508508629,-1208.0784442731 +gdb_116755,COC=NCC(=O)CO,4.92812,0.64107,0.58587,3.3182,74.18,-0.253,-0.0292,0.2238,1862.2297,0.143824,-476.220213,-476.209662,-476.208718,-476.258034,35.103,-1698.2263516821,-1707.60259116,-1717.678503173,-1578.569798017 +gdb_34688,N#CC1C2C3CCC3N12,2.63104,1.84596,1.42667,3.411,75.25,-0.2437,0.007,0.2507,942.8457,0.137653,-380.800062,-380.792966,-380.792022,-380.831385,28.299,-1696.0012047681,-1706.658190115,-1716.141106123,-1579.412542604 +gdb_90990,OC1CC2C3CC2C13O,2.69327,1.88148,1.36719,2.2295,74.68,-0.248,0.066,0.3141,973.1316,0.160713,-422.988139,-422.980675,-422.979731,-423.019562,30.867,-1837.8778521231,-1850.0810196461,-1860.749927664,-1708.085145581 +gdb_3366,CC1C2CCCC12,3.78397,2.47268,2.39621,0.1055,69.99,-0.2561,0.0816,0.3377,715.1205,0.173954,-273.788787,-273.781858,-273.780913,-273.819526,26.535,-1793.487865463,-1806.026750301,-1816.696285828,-1668.661265147 +gdb_78910,CC1C2C3C4CC(C14)N23,3.36664,1.7782,1.59051,1.7369,80.31,-0.2307,0.0914,0.3221,931.6755,0.17489,-365.991368,-365.984872,-365.983928,-366.021849,27.92,-1964.3089929521,-1978.0087694401,-1989.270673463,-1827.443632471 +gdb_129649,C#Cc1c(c(on1)N)N,3.38792,1.30343,0.94659,3.6394,74.41,-0.214,-0.0234,0.1907,1155.1719,0.100717,-432.821583,-432.813035,-432.812091,-432.854534,31.747,-1424.568421764,-1431.647350793,-1439.351278786,-1328.493656319 +gdb_1386,CC#CC(=O)C=O,7.48524,1.24204,1.07239,5.6058,59.26,-0.2562,-0.1058,0.1504,1019.8921,0.074732,-343.239068,-343.231079,-343.230135,-343.274271,24.832,-1176.553019622,-1181.3170679501,-1187.243262946,-1107.499419226 +gdb_100152,CCC(C)(C)CNC=O,3.10915,0.85574,0.80374,3.5269,86.67,-0.2498,0.0313,0.2811,1571.3351,0.215318,-405.589019,-405.577746,-405.576802,-405.625839,40.988,-2201.9792817201,-2216.2350311821,-2229.868919225,-2042.0937535741 +gdb_121342,C1CC(=O)N(C1)CCO,2.58919,1.23464,0.93682,3.0407,76.35,-0.2286,0.0393,0.2678,1292.3425,0.172166,-440.331139,-440.321897,-440.320953,-440.366164,33.356,-1904.1666478651,-1916.142029621,-1927.403933644,-1769.6406409361 +gdb_29708,Cc1cc(n(c1C)C)O,2.38707,1.53111,0.94935,0.9269,84.23,-0.1684,0.0666,0.235,1257.2309,0.169141,-403.193701,-403.183221,-403.182276,-403.229428,37.045,-1954.598918686,-1965.798071809,-1977.059348323,-1820.769446747 +gdb_22720,CCC12CC(=NO)C1N2,4.09202,0.9197,0.82536,1.2312,81.47,-0.2356,0.0064,0.2419,1426.5116,0.158435,-419.12846,-419.119414,-419.11847,-419.162483,33.907,-1765.0554326731,-1776.2652534491,-1786.9341614671,-1636.5340593651 +gdb_84084,CN1C=C(C)C(O)C1=O,2.47206,1.51966,0.98911,3.0271,76.43,-0.2116,-0.0116,0.2,1198.6256,0.146471,-439.129322,-439.119874,-439.11893,-439.163499,33.9,-1777.867283926,-1787.93629334,-1798.012205353,-1656.180111137 +gdb_78541,CC1C2C3(O)CC3C12O,2.30257,1.55319,1.22783,2.1862,75.3,-0.2066,0.0781,0.2847,1101.1503,0.156716,-422.934464,-422.92547,-422.924526,-422.967619,35.135,-1804.1963065481,-1815.4393853011,-1826.1082933191,-1675.490445594 +gdb_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_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_73064,CC12OCC1C2OC=O,2.87799,1.23646,1.13506,4.8614,69.46,-0.2522,0.0102,0.2625,1142.1382,0.134176,-458.93879,-458.930301,-458.929357,-458.972209,30.929,-1670.5776776331,-1680.359915434,-1689.842831442,-1555.1524171551 +gdb_100044,CN1CC1C(C)(C)CO,2.90247,1.02683,0.95356,1.581,85.76,-0.2163,0.0666,0.2829,1386.8507,0.214889,-405.506492,-405.495494,-405.49455,-405.542321,40.918,-2150.192846477,-2164.6211609141,-2178.255048957,-1989.6854569121 +gdb_27652,c1c(c([nH]c1O)N)C#N,3.18641,1.22765,0.88825,5.327,72.74,-0.1905,0.0076,0.1981,1201.547,0.102298,-432.917334,-432.90887,-432.907926,-432.950192,31.261,-1484.653036023,-1491.784675808,-1499.488603801,-1388.519912241 +gdb_51935,C(CC#CCC#N)C=O,5.88198,0.46084,0.44537,2.5694,79.5,-0.2601,-0.0352,0.2248,2306.7325,0.121458,-400.740927,-400.73083,-400.729886,-400.780075,33.041,-1671.1643985481,-1679.0496766421,-1687.939596645,-1566.2235584421 +gdb_4539,Cc1cc(n(c1)C)C,3.79897,1.62287,1.1618,1.9086,80.38,-0.187,0.0539,0.2409,1071.4445,0.164975,-327.975869,-327.966798,-327.965854,-328.010147,32.178,-1858.431281909,-1869.626042469,-1880.295577996,-1733.075691506 +gdb_57532,CC(C)(C)OC1CCC1,3.15247,0.93789,0.88533,0.9932,89.89,-0.2384,0.0751,0.3135,1507.8528,0.226414,-389.488079,-389.477485,-389.476541,-389.523693,40.257,-2287.2426946041,-2302.8137029301,-2317.040586978,-2120.223016637 +gdb_129421,c1[nH]nc(n1)OC(=N)N,4.96768,1.02915,1.00961,1.2189,63.89,-0.242,0.0098,0.2518,1175.1302,0.103255,-466.210481,-466.202697,-466.201753,-466.243816,28.333,-1371.054454244,-1378.611545131,-1386.315473124,-1274.604438417 +gdb_90150,CC1CC23CC12OCC3,3.18861,1.45897,1.29575,1.2379,81.21,-0.2108,0.0798,0.2907,1086.5167,0.1838,-387.053889,-387.045943,-387.044999,-387.085845,32.179,-2015.4698017221,-2029.1482429041,-2041.003142932,-1872.8966193771 +gdb_3546,O=C1C2C3CN1C23,5.92176,3.06773,2.63602,4.1984,53.22,-0.2466,-0.0013,0.2453,533.2622,0.091447,-323.320332,-323.315355,-323.314411,-323.348923,19.342,-1215.275972503,-1222.818630683,-1229.337821684,-1135.335718466 +gdb_106529,OCC12CC(COC1)O2,3.15585,1.39004,1.23323,2.0729,70.38,-0.2367,0.0686,0.3053,1069.1062,0.160554,-460.137583,-460.129717,-460.128772,-460.169931,30.853,-1794.9794543561,-1806.9297357521,-1817.598016261,-1665.5111699671 +gdb_127483,Cn1c(cc(n1)N)CO,3.24199,1.15956,0.90496,1.6633,77.1,-0.1967,0.0171,0.2139,1281.5937,0.148936,-435.282196,-435.272972,-435.272027,-435.316102,33.81,-1712.921984953,-1723.130928874,-1733.206213378,-1590.704567059 +gdb_70964,CC12CC3(CN1C23)C#N,4.1467,1.23036,1.11267,3.3531,77.82,-0.2573,0.0089,0.2663,1110.7612,0.13657,-380.826218,-380.818561,-380.817617,-380.85812,29.785,-1712.414330172,-1722.7192829701,-1732.202198978,-1596.188995719 +gdb_42501,C#CCCNC(=O)C#C,6.43228,0.64775,0.62025,3.6895,80.43,-0.2566,-0.031,0.2256,1731.2871,0.121238,-400.706775,-400.696796,-400.695852,-400.742851,34.997,-1649.73371118,-1657.6930353361,-1666.582955339,-1542.865163426 +gdb_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_69870,CC12NC1C1NC21C#C,2.73275,1.64973,1.1873,2.7153,80.64,-0.2019,0.0244,0.2264,1049.2809,0.134198,-380.730865,-380.72266,-380.721716,-380.763138,32.45,-1652.579464495,-1662.5405423611,-1672.023458369,-1536.5869358811 +gdb_24571,c1cncnccoc1,2.29663,2.08446,1.28173,2.2244,77.11,-0.2245,-0.045,0.1795,960.6289,0.113821,-416.788897,-416.781547,-416.780603,-416.820721,27.685,-1552.6618339341,-1561.3816989981,-1569.678622996,-1449.502491879 +gdb_93958,CC1OCC(O1)C1CC1,3.98812,1.01169,0.89953,0.9357,79.03,-0.2438,0.0947,0.3385,1372.3679,0.182454,-424.220106,-424.211084,-424.21014,-424.255258,33.357,-1983.096612412,-1996.0992264011,-2007.954126429,-1842.2729251591 +gdb_42687,O=C1C2C3CN2CC1N3,3.09333,1.76325,1.74738,3.3808,70.85,-0.2095,-0.0295,0.1801,865.0147,0.140064,-417.978558,-417.972381,-417.971437,-418.008864,25.986,-1671.3331984691,-1682.5662370781,-1692.049153086,-1553.8503359801 +gdb_45627,C1CN1C2=NCC(=O)N2,4.7895,1.06578,0.91786,3.5871,72.3,-0.2422,-0.0037,0.2385,1233.2117,0.125902,-434.091529,-434.083825,-434.082881,-434.124272,28.67,-1593.619346364,-1603.004998477,-1611.89491848,-1484.0430972751 +gdb_2992,OC(C=O)C1CO1,5.72788,1.78521,1.45072,1.3857,50.82,-0.2762,-0.0452,0.231,792.288,0.099858,-381.56631,-381.559328,-381.558384,-381.597754,24.319,-1244.881847123,-1252.054274993,-1259.166461999,-1159.8424549521 +gdb_130348,NC1COC2=C1ON=N2,3.13153,1.64712,1.17362,3.8881,64.3,-0.2339,-0.0496,0.1843,983.1207,0.102323,-469.947482,-469.940252,-469.939308,-469.979571,26.905,-1366.895324592,-1374.800682974,-1382.504610967,-1270.0236227171 +gdb_108621,CCC1=C(C)C2CC1O2,2.29659,1.47294,1.09378,1.9548,84.86,-0.2145,0.0154,0.23,1219.2361,0.182179,-387.057313,-387.048401,-387.047457,-387.09111,33.769,-2017.6183925381,-2030.6906600261,-2042.545560054,-1876.2004542621 +gdb_123696,C1C2OC3=C(C=NN3)C12,4.18964,1.59323,1.25761,2.3614,69.79,-0.2052,0.0357,0.2409,946.9446,0.11652,-416.79302,-416.786807,-416.785862,-416.823424,25.391,-1555.2490535411,-1564.6823963381,-1572.978692827,-1451.198648706 +gdb_70907,CC12CC3(O)C(CO1)C23,2.77575,1.68307,1.30238,1.2515,74.45,-0.2371,0.0783,0.3154,1021.0991,0.159165,-423.001737,-422.993875,-422.992931,-423.033403,31.952,-1846.4107195051,-1858.364138446,-1869.033046464,-1716.7704976501 +gdb_43601,N=C1CC(N1)(C#C)C#C,2.40271,1.39479,1.02328,2.5263,80.64,-0.2449,0.0031,0.248,1162.7996,0.109892,-379.58393,-379.575146,-379.574202,-379.617286,33.352,-1560.719049494,-1568.539694161,-1576.836618159,-1458.777074899 +gdb_72160,OC12CC3CC1OC3C2,2.64605,1.92393,1.80021,2.3838,72.69,-0.2394,0.0709,0.3103,882.0799,0.163057,-423.016429,-423.010007,-423.009063,-423.046716,28.195,-1855.6300817331,-1868.487113634,-1879.1560216521,-1725.124524967 +gdb_67369,OC12C3OC1C3OC2=O,3.0719,1.95577,1.37449,1.3559,56.95,-0.2602,-0.0234,0.2369,860.8062,0.088917,-493.655198,-493.648742,-493.647798,-493.685896,25.583,-1356.6305323701,-1364.1336574831,-1371.244589471,-1265.9837197751 +gdb_48783,O=CC12NC1CN1CC21,3.6539,1.38024,1.22375,0.8331,72.95,-0.2356,-0.0425,0.193,1031.4198,0.137568,-417.966998,-417.959825,-417.958881,-417.998491,28.278,-1664.079194429,-1674.687234074,-1684.170150082,-1547.341185123 +gdb_52937,CC#CC12CC(O1)C2O,3.28179,1.00227,0.87551,1.8735,80.3,-0.2413,0.0164,0.2578,1374.4726,0.134131,-421.733503,-421.724756,-421.723812,-421.76866,32.08,-1678.4340903131,-1688.0550583011,-1697.5379743091,-1564.3554641491 +gdb_120345,COCC1C=CC2CC12,3.98366,0.95555,0.8546,1.0599,84.51,-0.2257,0.0223,0.248,1424.3234,0.183186,-387.073275,-387.064578,-387.063633,-387.107072,32.921,-2027.6346911961,-2040.8418731191,-2052.696145638,-1886.2167529201 +gdb_3292,CN1CC2OCC12,5.82613,2.36025,1.94126,2.0956,61.15,-0.2122,0.0744,0.2866,695.9037,0.1372,-325.717105,-325.710683,-325.709739,-325.747269,24.011,-1463.569361132,-1473.759479783,-1482.650654804,-1357.874255208 +gdb_64056,CC1(O)CN=CNC1=N,2.33593,1.7972,1.31161,3.918,74.5,-0.2449,-0.0171,0.2279,1012.7459,0.148807,-435.294882,-435.286479,-435.285535,-435.327335,32.837,-1720.882564127,-1731.606692937,-1741.68260495,-1597.753375656 +gdb_271,[NH3+]CCC([O-])=O,8.91475,1.86414,1.62849,14.8809,54.51,-0.167,-0.0333,0.1338,714.9069,0.107753,-323.582949,-323.575941,-323.574996,-323.614532,23.572,-1146.900081827,-1154.0555669541,-1161.16775396,-1064.3374676791 +gdb_117246,COCC(=O)N1CC1C,2.518,1.13452,1.10124,2.1702,76.91,-0.2342,-0.0003,0.2338,1266.5387,0.168953,-440.270651,-440.260548,-440.259604,-440.306518,35.363,-1866.209883473,-1877.64497998,-1888.906884003,-1732.212239122 +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_68650,OC12CC(OC1=N)C=C2,2.57309,2.03961,1.55804,2.4066,69.22,-0.2569,-0.0178,0.2391,883.9907,0.12631,-437.895817,-437.889092,-437.888147,-437.926478,28.145,-1631.6834147951,-1641.684025728,-1650.573318222,-1521.160882134 +gdb_124735,CC([NH3+])C1=NOC(=N)[N-]1,3.61916,1.06557,0.95485,4.7743,72.2,-0.2188,0.007,0.2258,1267.8706,0.136916,-451.320519,-451.311806,-451.310862,-451.354155,32.43,-1588.365841016,-1598.006261783,-1607.4891777911,-1472.3563696591 +gdb_42043,C1CC2OCCCOC12,2.78161,1.57851,1.12612,1.569,79.06,-0.2336,0.0733,0.307,1128.7951,0.184679,-424.212556,-424.204731,-424.203787,-424.244963,31.144,-1978.3589194621,-1992.112661724,-2003.967561752,-1835.812720004 +gdb_102570,CCC(CO)C1OC1C,2.01073,1.16465,0.86687,2.7272,82.37,-0.2519,0.0707,0.3225,1463.0177,0.202893,-425.408883,-425.397785,-425.396841,-425.445736,39.44,-2101.2132589911,-2114.690269784,-2127.7311618221,-1948.086002775 +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_9442,CC1(COC1=O)C#C,2.92377,1.77204,1.66865,3.7505,63.34,-0.2655,-0.0022,0.2633,858.874,0.105378,-382.530408,-382.522583,-382.521638,-382.562496,28.297,-1455.1808208201,-1462.714066365,-1470.417994358,-1361.674449712 +gdb_122971,CCOCCC(C)CO,5.31652,0.48745,0.46329,0.4543,87.64,-0.2483,0.0768,0.3251,2432.8768,0.225845,-426.621927,-426.609879,-426.608935,-426.660632,41.777,-2234.5576664731,-2249.215649204,-2263.442533252,-2069.221595153 +gdb_84135,CC1=CC(O)C(C1)C#C,2.51015,1.21746,0.87441,2.4119,84.65,-0.2409,0.0121,0.253,1341.0579,0.157673,-385.873233,-385.863895,-385.862951,-385.907412,35.233,-1902.4491557321,-1913.4769988981,-1924.145906916,-1774.6418876661 +gdb_5189,N=COC1=COC=C1,7.68041,1.19966,1.05669,2.5689,62.66,-0.2304,0.0021,0.2325,1037.8077,0.096196,-398.609762,-398.602988,-398.602044,-398.641435,24.414,-1356.371998662,-1363.675575913,-1370.78713541,-1268.982585286 +gdb_25856,CC(=O)C1=COC(=N)O1,4.26109,1.11158,0.88648,5.4975,68.6,-0.241,-0.0679,0.1731,1230.8788,0.099433,-473.857222,-473.849027,-473.848083,-473.891085,28.952,-1471.1314720911,-1478.431911797,-1486.13583979,-1375.733161348 +gdb_40071,C1NC11CC2CCC2=C1,4.38467,1.17164,1.04066,1.7411,88.14,-0.2135,0.0112,0.2247,1201.9116,0.173147,-365.970882,-365.963359,-365.962415,-366.002759,30.664,-1951.453843578,-1964.5091683231,-1975.771072346,-1815.464485661 +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_113049,OCC1CC(CC#C)C1,5.50573,0.663,0.62634,1.3589,85.29,-0.2561,0.0557,0.3118,1779.8792,0.180847,-387.042488,-387.032541,-387.031597,-387.078044,36.636,-2008.315571613,-2020.7383672861,-2032.593267314,-1868.0014216681 +gdb_17548,C1OC11CC2NC2C1,4.48625,1.74869,1.60557,2.3683,66.98,-0.2412,0.0714,0.3127,843.5419,0.144086,-363.827821,-363.821296,-363.820352,-363.858422,26.172,-1629.196596628,-1640.211262105,-1649.694805622,-1514.648593732 +gdb_129408,NC(=N)N1N=NOC1=N,2.94567,1.67882,1.07479,3.6223,63.79,-0.25,-0.0553,0.1947,1014.9291,0.089527,-482.20267,-482.195145,-482.194201,-482.235027,28.205,-1217.548810101,-1224.379245566,-1231.490177554,-1126.862464439 +gdb_128596,COC1=CN=NNC1=N,2.73302,1.57009,1.00359,1.2827,74.69,-0.2236,-0.0539,0.1698,1114.8486,0.113971,-450.091693,-450.08394,-450.082996,-450.124112,28.821,-1445.118086496,-1453.583810415,-1461.880734413,-1341.715898458 +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_84844,CC1N=COC2CC12C,2.18734,1.89994,1.26233,1.9702,78.84,-0.2411,0.0267,0.2678,1066.8724,0.171444,-403.154781,-403.146309,-403.145365,-403.187503,33.009,-1930.176268406,-1942.635459601,-1953.897363624,-1794.461131922 +gdb_44536,N=C1CC2C3OC3C2O1,3.48602,1.54201,1.4518,4.2703,68.37,-0.2502,0.0324,0.2827,933.4975,0.125977,-437.860727,-437.854049,-437.853105,-437.892104,26.505,-1609.664123985,-1619.694227841,-1628.584147844,-1499.590887768 +gdb_25119,c1cc(=O)nc[nH]c1=O,3.39399,1.3962,1.03949,2.8656,69.44,-0.2672,-0.0846,0.1827,1056.4855,0.091313,-452.807409,-452.800311,-452.799367,-452.839539,26.135,-1427.945047693,-1435.0453120281,-1442.156244016,-1338.092661492 +gdb_89491,OC1CC2(O)CCC1C2,2.72078,1.50026,1.32533,1.4917,76.56,-0.2457,0.0704,0.316,1058.4886,0.184777,-424.245993,-424.237907,-424.236963,-424.277999,33.297,-1999.3409378951,-2012.9309003081,-2024.785800336,-1856.5431073281 +gdb_19187,OC1C2C=CC1C2O,3.28152,2.14168,1.73591,2.5552,64.72,-0.2369,0.0035,0.2404,792.8859,0.131532,-383.699388,-383.692737,-383.691793,-383.729671,27.219,-1560.8746717261,-1570.9217183251,-1579.812265837,-1452.864685101 +gdb_56181,C1CC1(CCC(=O)N)O,3.7193,0.77144,0.69872,3.0989,75.94,-0.2383,0.0377,0.2761,1633.6905,0.168312,-440.305022,-440.294381,-440.293437,-440.342191,37.728,-1887.7779953121,-1898.875491977,-1910.137396,-1754.5973676791 +gdb_65164,CC1(CC1)N1CC1C#C,2.57571,1.31264,1.15134,0.8463,86.15,-0.2215,0.0347,0.2563,1180.0344,0.168681,-365.929535,-365.920319,-365.919375,-365.963271,35.831,-1925.508228955,-1937.5011809631,-1948.763084986,-1790.6854102691 +gdb_96006,CC1OCCC1C1CC1,2.86309,1.16841,0.93503,1.5901,85.28,-0.2377,0.0835,0.3211,1341.5941,0.206667,-388.288257,-388.279089,-388.278145,-388.322721,34.908,-2162.19521112,-2176.883941792,-2189.92483383,-2007.824859575 +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_121643,CCCCC(=O)N1CC1,4.86034,0.63798,0.58406,2.8971,84.9,-0.2444,0.0091,0.2535,1966.1409,0.192496,-404.358382,-404.347918,-404.346973,-404.395716,36.626,-2057.5951084011,-2070.5814071561,-2083.02867568,-1911.4030816531 +gdb_12989,CC12NC1COC2=O,2.78487,2.6908,1.626,5.0031,60.84,-0.2482,0.0057,0.2539,796.123,0.119929,-399.818729,-399.811799,-399.810855,-399.849689,26.06,-1487.1580519511,-1496.140843286,-1504.438394793,-1385.950262886 +gdb_62701,CC1(C)C2C3CCC1C23,2.6994,1.64448,1.45491,0.2182,87.82,-0.2482,0.0869,0.335,1055.1718,0.207656,-351.146908,-351.138837,-351.137893,-351.178607,33.844,-2210.173294242,-2225.5510297961,-2238.591921834,-2054.3239039841 +gdb_76377,CC1C(C)C1([NH3+])C([O-])=O,2.39489,1.17337,1.14761,5.5291,75.63,-0.2436,0.0256,0.2692,1233.9952,0.169965,-440.318436,-440.30851,-440.307566,-440.353036,36.663,-1896.1954010381,-1907.7415666381,-1919.003470661,-1761.402702784 +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_83485,CC1C2CNC1C(=N)O2,2.92722,1.51612,1.46159,2.5948,76.05,-0.229,0.0303,0.2593,1006.2129,0.162905,-419.224079,-419.216632,-419.215688,-419.255665,29.93,-1825.0572157441,-1837.2704234111,-1847.939331429,-1695.0066030031 +gdb_94432,OC1COC11COC1=O,2.67584,1.39792,1.24629,3.8106,61.24,-0.2621,-0.0143,0.2477,1038.7062,0.111851,-494.889582,-494.88156,-494.880616,-494.922718,28.868,-1503.3659819121,-1511.663533419,-1519.960457417,-1400.878074487 +gdb_125832,CC1=NON=C1C1CO1,3.15263,1.40057,1.04268,3.4486,67.06,-0.2866,-0.0438,0.2428,1096.8892,0.112033,-453.886515,-453.878696,-453.877752,-453.919492,28.136,-1477.242154733,-1485.667090567,-1493.964014565,-1374.550306883 +gdb_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_80060,CN1C2C=CC3C2C13C,2.55513,1.94486,1.51481,0.6133,83.98,-0.2008,0.0118,0.2126,972.0488,0.171308,-365.972583,-365.964669,-365.963725,-366.004291,32.084,-1952.521236387,-1965.3312051131,-1976.593109136,-1816.425829449 +gdb_80290,CC1C2CC(=O)NC12C,2.33398,1.51731,1.25354,3.7766,79.26,-0.2321,0.0321,0.2643,1117.185,0.171258,-403.194242,-403.185415,-403.184471,-403.227369,34.012,-1954.938401055,-1967.174826555,-1978.436730578,-1819.4774057161 +gdb_94304,CC1OCC11CC(=O)O1,3.4614,1.16895,1.02495,2.7856,68.43,-0.2643,0.0026,0.2669,1175.8078,0.13483,-458.974618,-458.966443,-458.965499,-459.007824,30.327,-1693.0600700851,-1703.0393457121,-1712.52226172,-1577.5011501901 +gdb_129237,N=C1NN=NN1C1CC1,3.21456,1.40122,1.05844,0.9471,73.36,-0.2111,-0.0177,0.1934,1112.2048,0.125488,-430.198768,-430.190817,-430.189873,-430.232417,29.351,-1500.037674176,-1509.267704057,-1518.15762406,-1390.669758075 +gdb_20277,C1C2C1N1C3CC1C23,5.29777,2.14545,2.05828,1.4525,70.73,-0.224,0.0976,0.3216,722.9554,0.145326,-326.636249,-326.630887,-326.629943,-326.665229,23.543,-1645.659295243,-1657.404381196,-1666.887924713,-1530.35012393 +gdb_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_82617,CC12C3CC(CN13)C2O,2.36625,2.03343,1.53283,2.7484,77.25,-0.2333,0.0693,0.3026,960.7426,0.173234,-403.150024,-403.142387,-403.141443,-403.181509,31.206,-1927.191208093,-1940.1743693031,-1951.436273326,-1790.6998429761 +gdb_63138,CC1(O)C2CCC1C=C2,2.33706,1.96806,1.57994,1.429,81.16,-0.2284,0.0278,0.2563,971.857,0.184066,-387.09815,-387.090206,-387.089262,-387.129675,33.228,-2043.243977571,-2056.9236737711,-2068.778573799,-1900.400338847 +gdb_119013,C1CCC(C1)(CCO)O,3.43381,0.8632,0.84681,2.0943,81.39,-0.261,0.0643,0.3253,1500.718,0.205709,-425.43752,-425.427493,-425.426548,-425.472863,37.551,-2119.1832342241,-2133.332307156,-2146.372571685,-1965.108439418 +gdb_8291,C1C(CN1CC=O)O,6.03787,0.96784,0.91694,1.7703,65.96,-0.2373,-0.0293,0.208,1239.3114,0.140393,-400.968705,-400.960356,-400.959412,-401.002505,29.557,-1580.926721821,-1590.796183373,-1600.27972689,-1468.130096544 +gdb_56512,CC(C)(C#C)C(O)C#N,2.59515,1.23743,1.05577,2.8468,77.87,-0.2754,0.0059,0.2812,1195.421,0.143701,-401.924803,-401.914426,-401.913481,-401.959556,37.978,-1786.2056235181,-1795.6923045801,-1805.767589084,-1665.1359195851 +gdb_54146,CC1(C)CC1(O)C(N)=O,2.39354,1.42385,1.11914,2.7056,76.57,-0.2368,0.0269,0.2637,1175.3548,0.168624,-440.317125,-440.307033,-440.306089,-440.351287,38.446,-1895.3727367391,-1906.814735845,-1918.076639868,-1760.3051895431 +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_54596,NC(=O)C12CNC1CN2,2.72189,1.57018,1.18339,2.4049,71.95,-0.2246,0.0215,0.2461,1061.2352,0.149848,-435.247599,-435.239373,-435.238429,-435.280667,31.468,-1691.21205608,-1702.047253983,-1712.123165996,-1568.468785644 +gdb_37366,C1C2OCOC1C1OC21,2.96264,1.90504,1.66854,0.5861,64.95,-0.2457,0.0717,0.3174,856.1768,0.13944,-458.938533,-458.932371,-458.931427,-458.968733,25.979,-1670.4164078201,-1681.658859064,-1691.141775072,-1552.971195871 +gdb_130706,C#Cc1ncc(=O)[nH]n1,5.96174,1.07387,0.90996,1.6562,75.66,-0.2499,-0.0925,0.1574,1162.9993,0.078235,-431.65511,-431.647955,-431.647011,-431.686909,26.698,-1320.447735921,-1326.623679499,-1333.141615482,-1237.02104188 +gdb_63876,CC1(C)OC2CC12C=O,2.60059,1.41134,1.21207,2.1168,76.85,-0.2455,-0.0294,0.216,1112.6007,0.156386,-423.006607,-422.997629,-422.996685,-423.039776,34.156,-1849.466688335,-1860.7198072321,-1871.38871525,-1720.769612507 +gdb_57399,CC(C)(C1=CCOC1)O,3.0025,1.11657,1.00002,1.1825,80.89,-0.2288,0.0196,0.2484,1291.7188,0.180579,-424.23281,-424.223046,-424.222102,-424.267406,36.433,-1991.068486748,-2003.605489059,-2015.460389087,-1849.895904491 +gdb_70901,OC12CC3(O)CC1C2C3,3.23466,1.48123,1.3949,1.6415,73.35,-0.2413,0.0708,0.3121,994.9156,0.160804,-423.030864,-423.02345,-423.022506,-423.061925,31.447,-1864.6881741481,-1876.922717121,-1887.591625139,-1734.668309348 +gdb_63108,CC1(C)C2NCC12C#N,2.21193,1.66016,1.17985,3.5129,81.58,-0.2348,0.016,0.2508,1108.7842,0.159272,-382.046571,-382.037678,-382.036734,-382.079618,33.887,-1850.345200935,-1861.6516580971,-1872.320566115,-1721.467402515 +gdb_27465,OC1=NC(=N)C=NC=N1,2.63543,1.78614,1.18391,2.5218,69.79,-0.2548,-0.0921,0.1626,976.6517,0.091352,-448.943695,-448.936645,-448.935701,-448.975368,26.357,-1352.590629428,-1359.720386686,-1366.831318674,-1262.091281448 +gdb_43262,O=C1C=CC(=O)C2OC12,3.21011,1.52977,1.16149,0.4131,66.5,-0.2727,-0.1105,0.1621,986.2364,0.089408,-456.581715,-456.574784,-456.573839,-456.613356,25.969,-1447.1951412861,-1454.400827133,-1461.511131612,-1357.39609335 +gdb_96742,CN=C(NC=O)NC=O,1.98299,1.3845,0.81951,5.1376,73.48,-0.241,-0.0397,0.2013,1329.5032,0.123162,-471.253114,-471.243595,-471.242651,-471.288582,32.332,-1558.339535366,-1566.585631135,-1575.475551138,-1450.21722463 +gdb_88155,CC1CC11COCC1O,2.32522,1.44369,1.1152,1.2895,78.46,-0.2455,0.0614,0.3069,1188.9166,0.182356,-424.211925,-424.202712,-424.201767,-424.24651,34.684,-1977.9629612831,-1990.8457210531,-2002.6999935721,-1836.7834764271 +gdb_127365,Cn1cnn2c1nnc2,3.49194,1.79348,1.19382,5.5548,68.63,-0.2329,-0.0118,0.2212,955.9506,0.104293,-429.043801,-429.036891,-429.035947,-429.075653,25.167,-1403.137106887,-1411.243268149,-1418.947196142,-1306.012518885 +gdb_106010,COC12C3C4C3C1OC24,3.36006,1.71792,1.47323,0.6646,70.01,-0.2307,0.0772,0.3079,925.3411,0.136043,-421.726246,-421.719258,-421.718314,-421.757668,27.837,-1673.8802575001,-1684.6050138191,-1694.087929827,-1557.4578852211 +gdb_71509,CC12OC3C1OC(=N)C23,3.16593,1.56459,1.41661,1.6005,69.93,-0.2487,0.0079,0.2566,957.7055,0.124474,-437.837623,-437.830579,-437.829634,-437.868923,28.036,-1595.1661560491,-1604.9665916111,-1613.855884105,-1485.0446016391 +gdb_13588,CN1CC1C(=O)C=O,3.82628,1.40715,1.25222,1.1789,65.48,-0.2384,-0.1005,0.1379,993.0005,0.116669,-399.779495,-399.77136,-399.770416,-399.812522,28.474,-1462.538363845,-1470.7650068351,-1479.062558342,-1362.627635883 +gdb_6676,C(CNC=O)C(=O)N,4.72354,0.97616,0.85159,2.0381,62.35,-0.248,0.0255,0.2734,1287.8394,0.129928,-417.120882,-417.111618,-417.110673,-417.156457,31.25,-1527.81498757,-1536.221098134,-1545.111018137,-1422.509564735 +gdb_11847,O=CC1CC2(CC2)O1,6.47597,1.15653,1.13515,2.8661,66.03,-0.2388,-0.0347,0.2041,1064.8571,0.128561,-383.709852,-383.702173,-383.701228,-383.742753,27.884,-1567.4409259021,-1576.842893249,-1585.732813252,-1461.0737578391 +gdb_95946,CC1OCCC1(O)C=O,2.10154,1.53693,1.27288,1.8434,71.71,-0.2502,-0.0377,0.2125,1101.553,0.157119,-460.175689,-460.166182,-460.165238,-460.210685,34.307,-1818.8913123101,-1829.8118514371,-1840.480759455,-1691.0846717531 +gdb_16427,CC12C(O)C3C1OC23,3.34633,2.26227,1.68934,2.3974,64.12,-0.2287,0.0721,0.3008,795.5878,0.129389,-383.643649,-383.636623,-383.635679,-383.674448,27.41,-1525.897947575,-1535.709678299,-1544.600225811,-1418.211755594 +gdb_11366,COC1=NCC(=N)N1,6.33628,1.34829,1.12737,3.2916,64.9,-0.2265,0.0159,0.2424,1019.0085,0.119977,-396.007948,-396.000219,-395.999275,-396.040341,27.501,-1445.019567583,-1453.5003517181,-1461.797903225,-1344.350808749 +gdb_53453,CC#CCC#CC#CC,4.61076,0.45339,0.41599,0.4077,104.86,-0.228,-0.0029,0.2251,2593.8216,0.132279,-347.490654,-347.479466,-347.478522,-347.535399,36.268,-1799.395862698,-1807.4863362351,-1816.969252243,-1691.84584017 +gdb_46712,N=C1OCC2C3OC2C13,3.24826,1.69363,1.2735,3.0773,70.17,-0.2511,0.0141,0.2653,959.0803,0.126463,-437.82949,-437.822917,-437.821973,-437.860664,26.137,-1590.0626253521,-1600.158617653,-1609.048537656,-1479.862004808 +gdb_41865,C1OC2OC=NC3C1C23,2.70591,2.23839,1.70459,2.0683,66.62,-0.2492,0.013,0.2622,827.3182,0.128238,-437.88793,-437.881768,-437.880824,-437.918512,24.896,-1626.734251312,-1637.088149812,-1645.978069815,-1516.16214544 +gdb_50184,O=CC1CN2C(C#N)C12,2.15428,1.90708,1.32106,4.12,69.01,-0.2568,-0.038,0.2188,971.1309,0.112222,-416.769799,-416.76192,-416.760976,-416.802756,28.391,-1540.677667052,-1549.065579855,-1557.362503853,-1438.229292694 +gdb_11119,OCC1CC(C1)C#N,6.73871,0.98792,0.92647,4.9825,69.39,-0.2798,0.029,0.3088,1216.8873,0.142449,-363.862245,-363.854018,-363.853073,-363.895355,29.573,-1650.797966444,-1660.744611603,-1670.227527611,-1537.8243836291 +gdb_93441,CC1CNC(=O)OC1=N,2.40203,1.58992,1.17826,4.1418,70.55,-0.2691,-0.0018,0.2673,1075.674,0.137499,-455.209754,-455.2014,-455.200456,-455.243088,30.853,-1679.73491647,-1689.601240477,-1699.084156485,-1563.896127561 +gdb_111896,COC1C=C(C)C2CC12,2.85603,1.25427,0.97669,1.0674,85.66,-0.2229,0.0179,0.2408,1292.6356,0.182196,-387.08077,-387.07174,-387.070796,-387.114562,34.134,-2032.337871151,-2045.3360925771,-2057.190992605,-1890.9167953301 +gdb_123319,C#Cc1c(n[nH]n1)C#N,2.01076,1.97167,0.99551,3.8279,71.82,-0.2718,-0.056,0.2158,1060.8545,0.067439,-410.569192,-410.56202,-410.561075,-410.601185,25.945,-1254.605099078,-1259.881822259,-1265.806134728,-1177.933539422 +gdb_83152,OC1C2OCC(=O)C12O,2.20069,1.8315,1.43263,2.1893,61.51,-0.2455,-0.0364,0.2091,945.9578,0.110472,-494.88181,-494.873445,-494.872501,-494.914916,30.677,-1498.4889819641,-1506.571297884,-1514.868221882,-1395.982249269 +gdb_60252,CC(C)OC1CCC1C,2.88752,0.92561,0.85185,0.962,89.8,-0.2389,0.0788,0.3176,1558.3065,0.227016,-389.488127,-389.477414,-389.47647,-389.524443,39.724,-2287.2728150361,-2302.769149791,-2316.996033839,-2120.693648387 +gdb_108055,OCC12CN3CC(O1)C23,3.7677,1.39169,1.26125,1.7038,70.63,-0.2162,0.0486,0.2649,1029.3909,0.148592,-439.002717,-438.995325,-438.994381,-439.034725,29.197,-1698.4215069811,-1709.780674899,-1719.856586912,-1575.373267171 +gdb_66827,OC12C3C4N=C1OC2C34,2.81766,2.28085,1.87391,2.6558,64.27,-0.2116,-0.0665,0.1451,768.3345,0.099973,-436.540773,-436.534539,-436.533595,-436.570843,26.199,-1409.232729313,-1417.764341677,-1425.46826967,-1311.710300605 +gdb_3683,Cc1[nH]nc(n1)C,7.11031,2.09045,1.6486,2.6378,59.28,-0.245,0.0178,0.2627,752.112,0.114656,-320.804155,-320.797088,-320.796143,-320.836094,24.286,-1357.661529657,-1365.669172006,-1373.373727508,-1266.091023814 +gdb_131147,c1c(n[nH]n1)C2(CC2)O,3.78681,1.2626,1.03231,1.3062,70.5,-0.243,-0.0061,0.2369,1125.244,0.126045,-434.052611,-434.04491,-434.043966,-434.08526,29.251,-1569.1979511021,-1578.5854857421,-1587.475405745,-1459.562716167 +gdb_115021,CCC1CC=CC1C#C,2.06464,1.4534,0.96533,0.6336,89.11,-0.2444,0.0172,0.2617,1295.0777,0.181939,-349.937369,-349.928015,-349.92707,-349.971621,35.499,-2079.028305805,-2091.8238418241,-2103.678114343,-1938.1519077961 +gdb_51972,C#CCC(=O)NCC=O,2.64619,0.86928,0.68532,3.3622,73.28,-0.2543,-0.0341,0.2202,1565.2426,0.120798,-437.88982,-437.879956,-437.879012,-437.926536,33.814,-1627.920243322,-1635.951103504,-1644.841023507,-1521.197277656 +gdb_32536,COc1cocc1OC,2.6116,1.33785,0.89475,0.0562,71.81,-0.2062,0.0336,0.2399,1279.2218,0.135165,-458.954347,-458.945565,-458.94462,-458.988103,31.762,-1680.3398351461,-1689.93821281,-1699.420501309,-1565.1260452011 +gdb_67333,OC12C3CC1C3C2C=O,3.41796,1.29847,1.11156,3.0012,73.89,-0.2409,-0.0233,0.2175,1099.8389,0.135009,-421.755504,-421.74782,-421.746876,-421.787811,29.725,-1692.239915822,-1702.5279258771,-1712.010841885,-1576.372889008 +gdb_18646,CC1OCC2C1N2C,3.48818,1.8414,1.6941,0.747,70.99,-0.2203,0.0884,0.3087,883.5684,0.166088,-365.037976,-365.030225,-365.029281,-365.069646,29.567,-1760.7281306091,-1772.75057554,-1783.420111067,-1633.479973062 +gdb_4000,C#CC(=NO)CC=O,3.32752,1.32031,1.0106,2.3826,66.14,-0.2489,-0.0553,0.1935,1090.1851,0.091529,-398.527244,-398.518642,-398.517698,-398.561461,29.522,-1304.591211,-1310.747701799,-1317.859261296,-1218.79818052 +gdb_99474,CCC(=O)C(CO)C#N,2.59957,1.03462,0.76875,1.6488,72.99,-0.2682,-0.0389,0.2293,1463.3765,0.144627,-439.115345,-439.104917,-439.103973,-439.152513,35.71,-1769.0965906331,-1778.550641227,-1788.62655324,-1649.286297263 +gdb_40020,C1NC11CN2CC2C=C1,3.29326,1.47678,1.25591,2.2621,82.13,-0.2183,0.004,0.2223,1046.847,0.162092,-382.024047,-382.016768,-382.015824,-382.055521,29.826,-1836.211188219,-1848.530444907,-1859.199352925,-1706.346318142 +gdb_107225,OCC12CN1C1CC1C2,3.72388,1.24005,1.10174,0.9067,77.74,-0.2276,0.0676,0.2952,1155.6301,0.172132,-403.101631,-403.093547,-403.092603,-403.134191,32.039,-1896.824165056,-1909.5268297431,-1920.788733766,-1761.0073721141 +gdb_51483,O=COC1C2OCOC12,3.23414,1.31316,1.21212,3.943,61.16,-0.2483,-0.0015,0.2468,1035.8885,0.111929,-494.875896,-494.868131,-494.867187,-494.909119,27.4,-1494.7778937381,-1503.2367150581,-1511.5336390561,-1392.344579596 +gdb_3306,N#CC1CN2CC12,6.20498,2.1207,1.91025,2.4854,57.25,-0.2605,0.0167,0.2772,670.6073,0.103509,-303.460433,-303.454586,-303.453642,-303.490149,21.647,-1290.919672417,-1298.804950511,-1305.917137517,-1204.947801872 +gdb_114323,COC1CC2C(C)C12C,2.15716,1.35314,1.18318,0.9936,86.86,-0.2393,0.082,0.3213,1250.8623,0.204224,-388.260765,-388.250755,-388.249811,-388.295258,37.398,-2144.943733692,-2159.1041017861,-2172.144993824,-1990.5915799081 +gdb_56380,OC(C#C)(C#N)C1CC1,2.07504,1.45983,1.24988,4.5954,74.72,-0.2904,-0.0121,0.2782,1102.7419,0.120845,-400.69376,-400.684083,-400.683139,-400.728788,34.494,-1641.566681545,-1649.715513419,-1658.605433422,-1534.0405043591 +gdb_69036,CC12CC1(CC2=O)C=O,2.89059,1.36901,1.14122,1.3384,75.66,-0.2537,-0.0533,0.2004,1094.3682,0.133814,-421.83826,-421.829591,-421.828646,-421.871651,31.826,-1744.1700506261,-1753.8399643161,-1763.322252815,-1628.9832435681 +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_33903,N#CC12CC1C1CCC21,3.79863,1.27074,1.15306,4.5342,80.82,-0.2548,0.015,0.2698,1098.3419,0.149523,-364.778666,-364.771372,-364.770427,-364.810275,29.31,-1831.179193548,-1842.601112366,-1852.67639687,-1708.392624991 +gdb_56624,CC(C#N)N(C=O)C=O,2.48559,1.11277,1.01016,5.127,68.5,-0.2694,-0.0544,0.215,1226.2134,0.110102,-453.986092,-453.976688,-453.975744,-454.021079,31.937,-1539.727618426,-1547.1579524951,-1555.454876493,-1438.297063666 +gdb_100067,CC#CCC(C)(O)CO,4.23175,0.70235,0.69225,2.0846,83.82,-0.237,0.0539,0.2909,1733.7281,0.178378,-424.203272,-424.191733,-424.190788,-424.241197,40.601,-1972.5331259061,-1983.9562997421,-1995.810572261,-1833.4495211101 +gdb_77823,CC1N2C(=N)OCC12C,2.41195,1.60614,1.37812,4.1879,76.97,-0.2469,0.0327,0.2796,1053.2588,0.159522,-419.210266,-419.201689,-419.200745,-419.243143,32.578,-1816.389433927,-1827.893556424,-1838.562464442,-1687.148935305 +gdb_119740,OCCC12CCC1CO2,3.39661,0.99864,0.89306,1.0334,78.33,-0.2394,0.0697,0.3091,1375.933,0.182092,-424.189187,-424.180017,-424.179073,-424.22377,33.959,-1963.6946616411,-1976.6044042981,-1988.459304326,-1822.513921767 +gdb_117803,COCC(O)(CO)C#C,2.28341,1.09639,0.97166,1.9383,74.38,-0.2501,0.0277,0.2778,1336.926,0.155396,-460.104382,-460.093779,-460.092835,-460.139946,38.268,-1774.1455280471,-1784.37831731,-1795.047225328,-1646.6953126021 +gdb_50756,O=CC1OCCCC=C1,3.15307,1.18235,0.89936,3.1618,78.38,-0.2458,-0.0279,0.2178,1283.1198,0.15915,-423.033475,-423.025027,-423.024083,-423.06712,31.604,-1866.3266001471,-1877.912298814,-1888.581206832,-1737.928218603 +gdb_51121,O=CCC12OC1C1CC21,3.60091,1.12038,0.99954,1.8719,71.84,-0.2393,-0.0324,0.2069,1198.2095,0.133762,-421.753383,-421.745382,-421.744438,-421.787061,30.053,-1690.908969233,-1700.9980589351,-1710.480974943,-1575.9022572581 +gdb_51999,C(C=O)C(=O)COC=O,4.48583,0.68313,0.66225,3.8242,65.23,-0.2698,-0.0587,0.2112,1633.8448,0.108214,-494.934918,-494.925371,-494.924426,-494.971573,31.435,-1531.8147299361,-1539.155330218,-1547.451626707,-1431.535026682 +gdb_34242,N#CC12NC3CC1CC23,3.28533,1.60692,1.38497,4.3353,76.59,-0.2448,0.0083,0.2531,955.6963,0.139607,-380.835649,-380.829098,-380.828154,-380.86647,26.999,-1718.332367551,-1729.331345303,-1738.814261311,-1601.428695869 +gdb_50323,O=CN1CC2OC2C=C1,3.78454,1.26353,1.05835,3.6691,73.68,-0.224,-0.0234,0.2006,1106.1815,0.125873,-437.899611,-437.892273,-437.891328,-437.931765,27.851,-1634.064183941,-1643.680131857,-1652.569424351,-1524.478522217 +gdb_109696,OCC1C(O)C1(O)CO,3.29873,1.00504,0.94263,3.1781,67.71,-0.2456,0.0454,0.2909,1301.5847,0.158276,-497.264865,-497.25543,-497.254486,-497.298909,35.748,-1738.1742021311,-1749.139294397,-1759.808202415,-1609.514149334 +gdb_133821,C1C2C3CCC4OC2C134,2.80353,1.39193,1.26541,2.3578,82.16,-0.2282,-0.023,0.2052,1088.5856,0.159883,-385.883387,-385.875456,-385.874512,-385.916279,30.339,-1908.8208821181,-1920.7316304471,-1931.400538465,-1780.206009969 +gdb_76527,CC1C(O)C11CCC1=O,2.5116,1.22549,1.18123,2.9702,78.0,-0.2321,-0.0155,0.2165,1183.0174,0.157237,-423.021782,-423.012447,-423.011502,-423.056001,34.316,-1858.98913741,-1870.018235594,-1880.686516103,-1730.950946032 +gdb_95605,CN1CCCC(=O)C1=O,2.23838,1.76147,1.02858,5.9148,74.46,-0.2381,-0.0566,0.1815,1143.2278,0.148485,-439.140398,-439.131786,-439.130842,-439.174169,31.398,-1784.81757361,-1795.411180548,-1805.487092561,-1662.875632167 +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_47252,N=C1NCC=CNC1=O,2.5723,1.71452,1.07895,4.6184,75.04,-0.2331,-0.0435,0.1896,1068.8774,0.127818,-434.103421,-434.095723,-434.094778,-434.136031,29.257,-1601.081683392,-1610.471100559,-1619.360393053,-1491.421975606 +gdb_43592,O=C1NC(C#N)C2CN12,3.35222,1.36531,1.12831,2.5546,65.94,-0.2792,-0.0027,0.2766,1034.3071,0.102752,-432.887089,-432.879709,-432.878765,-432.919513,27.219,-1465.674026318,-1473.485885859,-1481.189813852,-1369.26856363 +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_21866,OC1=CNN=CC1=N,3.40897,2.30322,1.37453,4.7604,67.34,-0.1952,-0.0243,0.1709,820.2465,0.097971,-394.776419,-394.769804,-394.76886,-394.806996,25.43,-1300.075656236,-1307.478379909,-1314.589939406,-1211.6383028301 +gdb_28159,Cc1cc2cc[nH]c2[nH]1,5.09517,1.24113,1.00427,3.2467,83.35,-0.1693,0.0505,0.2198,1159.0928,0.138028,-380.921301,-380.913048,-380.912104,-380.953874,31.037,-1772.0797684191,-1782.0107258531,-1791.493641861,-1656.275492505 +gdb_82734,OC1C2OC3C2C3C1=O,2.69132,1.98408,1.42788,4.1316,63.67,-0.2359,-0.0247,0.2112,891.2635,0.113133,-457.733816,-457.726971,-457.726027,-457.765178,27.044,-1542.2972677811,-1551.33402489,-1559.630948888,-1438.952183062 +gdb_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_41236,C1OC2C3C4CC12OC34,3.3982,1.92058,1.77996,2.4835,69.84,-0.2365,0.0683,0.3047,829.8335,0.138967,-421.763036,-421.757238,-421.756294,-421.792806,25.345,-1696.9663136101,-1708.437805639,-1717.920721647,-1579.507296463 +gdb_119319,COCC1(COC1)C=O,2.38838,1.16397,0.91334,3.7234,72.62,-0.2511,-0.03,0.2211,1332.2515,0.156652,-460.129411,-460.119545,-460.118601,-460.165713,33.484,-1789.8514508081,-1800.5467142041,-1811.2156222221,-1662.8643370051 +gdb_130725,c1c(=O)c(=O)[nH]ncn1,2.64612,1.82876,1.12604,2.7635,68.33,-0.2656,-0.117,0.1486,973.4787,0.078562,-468.805776,-468.798648,-468.797704,-468.83811,25.627,-1278.316154152,-1284.508412964,-1291.026348947,-1194.969153754 +gdb_10837,CC1COC(=O)CO1,4.7585,1.54249,1.223,3.9208,61.54,-0.253,0.0081,0.2611,963.838,0.130676,-420.911743,-420.904221,-420.903277,-420.943704,27.488,-1557.4534926581,-1566.953351409,-1575.843898921,-1450.240442463 +gdb_26749,Cc1c(cc2n1CC2)O,3.05973,1.47401,1.01904,1.8013,81.84,-0.174,0.0466,0.2206,1155.1966,0.147997,-401.951642,-401.942921,-401.941977,-401.985107,31.994,-1803.0473375691,-1813.5731735351,-1823.649085548,-1681.1694020441 +gdb_71820,OC12CN3C4CC4C1C23,3.41043,1.63523,1.51454,0.4095,73.81,-0.2244,0.0684,0.2928,929.22,0.149556,-401.865683,-401.859022,-401.858078,-401.89623,28.594,-1749.107291438,-1760.925795944,-1771.001707957,-1625.398284651 +gdb_41207,C1OC2C3CC12OCO3,2.96079,1.849,1.67849,1.7936,68.37,-0.2414,0.0367,0.2781,870.7553,0.136972,-458.829576,-458.823045,-458.8221,-458.860055,27.301,-1602.0449097071,-1613.0558101301,-1622.538098629,-1484.7747727691 +gdb_28264,C1COc2c1nc([nH]2)O,4.80461,1.25,1.00543,1.0241,66.95,-0.1719,0.066,0.2379,1109.3251,0.115182,-453.967603,-453.960167,-453.959223,-453.999632,27.989,-1528.125604525,-1536.7908763061,-1545.087800304,-1424.8388781431 +gdb_93018,CC12NC1C=CCC2O,2.28784,1.82336,1.21566,1.6149,79.58,-0.2281,0.0097,0.2378,1075.6586,0.172198,-403.141068,-403.132684,-403.131739,-403.173537,33.417,-1921.5712374891,-1934.085649476,-1945.34692599,-1785.697341228 +gdb_18996,N=C1OC2C3CC2C13,5.45218,1.96021,1.73906,2.9511,66.31,-0.2551,0.0201,0.2752,759.6933,0.121889,-362.630724,-362.62523,-362.624286,-362.660129,22.705,-1505.859075169,-1515.743596937,-1524.041148444,-1403.931533281 +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_75061,CC1=CCC(=O)C11CO1,2.32973,1.86292,1.12653,3.4901,75.6,-0.2417,-0.0362,0.2055,1071.278,0.134647,-421.84086,-421.832572,-421.831628,-421.873805,31.004,-1745.8015740261,-1755.7105686451,-1765.1934846531,-1630.3348979541 +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_103228,CC1(CO)C2C3CC3N12,3.6392,1.22605,1.12758,2.2858,78.29,-0.2226,0.0563,0.2789,1153.8014,0.17078,-403.044341,-403.035928,-403.034984,-403.07709,33.35,-1860.874174446,-1873.3703886721,-1884.632292695,-1725.175980705 +gdb_106100,OCC12C3NC1C(=O)C23,3.0576,1.31999,1.18057,3.1706,69.11,-0.2263,-0.0057,0.2205,1070.4891,0.124793,-437.823282,-437.815616,-437.814672,-437.855859,28.991,-1586.1670494801,-1595.577174444,-1604.467094447,-1476.8468240631 +gdb_89294,CN1CC2(O)CC(=O)C12,2.02676,1.78901,1.12511,3.396,73.57,-0.2161,-0.0209,0.1952,1113.3761,0.145386,-439.050273,-439.041487,-439.040542,-439.083659,32.954,-1728.263324985,-1738.747745357,-1748.823029861,-1606.079792577 +gdb_123011,CC1OC1CCCCO,5.14412,0.4971,0.47973,1.0059,83.77,-0.2576,0.0796,0.3372,2317.4286,0.203382,-425.408529,-425.397502,-425.396558,-425.44623,38.639,-2100.9911208051,-2114.5126847371,-2127.553576775,-1948.3959922211 +gdb_32663,CCc1cncn1CC,1.83017,1.71684,0.99728,4.0698,85.13,-0.2094,0.0342,0.2436,1264.0569,0.183816,-383.319596,-383.310208,-383.309264,-383.354222,34.34,-2021.328225746,-2034.101171441,-2045.956071469,-1880.070302265 +gdb_102356,CCC(CO)(C=O)C#C,1.73642,1.4533,1.13263,3.3858,77.71,-0.2437,-0.0217,0.2219,1217.7341,0.154669,-422.992456,-422.981628,-422.980683,-423.028469,38.252,-1840.5868084761,-1850.679035723,-1861.3473162321,-1713.674368244 +gdb_108466,CC1CC2OCC12CO,2.29792,1.42725,1.18712,2.0665,77.6,-0.2406,0.0654,0.3061,1165.4114,0.181973,-424.187977,-424.178848,-424.177904,-424.222059,34.453,-1962.9353757511,-1975.8708462771,-1987.7257463051,-1821.440253868 +gdb_87153,OC1CC1(O)C1(O)CC1,2.90161,1.24617,1.09193,1.8818,71.72,-0.2305,0.0547,0.2852,1172.0816,0.156557,-460.115438,-460.106128,-460.105184,-460.149258,36.284,-1781.0832675511,-1792.127425951,-1802.796333969,-1652.53867641 +gdb_80210,NC1C2OC(=O)C12C#N,2.27301,1.63194,1.20837,5.7869,64.9,-0.2675,-0.0297,0.2378,1014.5151,0.088981,-452.736024,-452.728145,-452.727201,-452.76868,28.537,-1383.150317728,-1389.760497534,-1396.871429522,-1293.628001261 +gdb_15227,CCC1C(C#C)N1C,2.37854,1.82373,1.30098,1.1554,78.06,-0.221,0.0354,0.2564,1039.7119,0.163148,-327.864378,-327.855119,-327.854175,-327.898164,33.753,-1788.46967599,-1799.5464648581,-1810.216000385,-1662.8053511591 +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_15382,CCCC1NC1C#N,3.79056,1.07427,0.90581,4.7356,73.44,-0.2748,0.0166,0.2914,1295.4609,0.153787,-343.978435,-343.969728,-343.968784,-344.012399,30.95,-1711.437298659,-1721.971292242,-1732.047831764,-1592.2620443971 +gdb_5061,c1cnc(=O)ncn1,3.61285,2.52024,1.77421,4.5143,58.25,-0.2615,-0.1133,0.1481,697.7962,0.073839,-393.595801,-393.589921,-393.588977,-393.625813,21.493,-1187.078855588,-1193.165692888,-1199.091260375,-1111.657921369 +gdb_300,CC1(O)CC1O,5.24096,3.07084,2.60289,1.9707,49.85,-0.2427,0.0794,0.3221,557.5787,0.117602,-307.546144,-307.539271,-307.538327,-307.575926,25.546,-1272.4087844261,-1280.538163521,-1288.243974041,-1182.338652602 +gdb_16831,OC1CC(=O)C2OC12,3.84574,1.89716,1.43178,2.8128,57.31,-0.2479,-0.0337,0.2142,832.1889,0.106904,-419.673806,-419.666967,-419.666022,-419.704869,25.752,-1408.4885036391,-1416.639845549,-1424.343773542,-1314.082912134 +gdb_45593,O=C1CN2CCCCC12,2.74052,1.53481,1.26563,2.6495,77.7,-0.2172,-0.0229,0.1942,1066.2166,0.173025,-403.151967,-403.144122,-403.143178,-403.184391,30.762,-1928.41045808,-1941.263097418,-1952.525001441,-1792.508323914 +gdb_98524,CCC(=O)C12CC(C1)O2,3.64967,1.08503,0.9753,1.6048,76.72,-0.2465,-0.023,0.2235,1284.5343,0.157096,-422.97808,-422.969136,-422.968192,-423.013145,32.659,-1831.565739092,-1842.840193295,-1853.509101313,-1704.058420328 +gdb_17352,CC1NC1C1NC1C,4.27133,1.21897,1.04601,0.0036,76.44,-0.2347,0.0737,0.3084,1192.6733,0.177213,-345.136283,-345.127462,-345.126518,-345.170236,32.418,-1810.145719377,-1822.385282422,-1833.647813954,-1677.592600744 +gdb_34092,C#CC12CN3C(CO1)C23,3.50854,1.56112,1.33025,0.567,73.86,-0.2384,0.0251,0.2635,965.5893,0.124668,-400.657594,-400.65058,-400.649636,-400.688764,28.334,-1618.8721910511,-1628.6920793921,-1637.581999395,-1508.925084143 +gdb_79332,CC12CC3CC1C2C3O,2.47555,1.73815,1.43835,1.707,80.5,-0.2482,0.0741,0.3223,1023.865,0.185028,-387.108288,-387.100541,-387.099597,-387.13988,32.086,-2049.6056638131,-2063.4089792861,-2075.263879314,-1906.8040681921 +gdb_70128,CC12CC1C=CNC2=O,2.35281,1.96957,1.24528,2.8858,77.97,-0.2093,0.0015,0.2108,1021.2828,0.149466,-401.996079,-401.988219,-401.987275,-402.028077,31.122,-1830.9319550021,-1841.9980762171,-1852.07398823,-1708.1334637741 +gdb_114879,CCC1CC2OCC=C12,4.03924,1.02873,0.89674,1.6622,85.76,-0.2251,0.0111,0.2362,1366.8558,0.182962,-387.066754,-387.058181,-387.057237,-387.100194,32.735,-2023.5427050071,-2036.8276980461,-2048.682598074,-1881.900746018 +gdb_69115,CC12CC1(OCC2)C=O,2.5757,1.61458,1.21071,3.1733,76.39,-0.239,-0.0263,0.2127,1073.1555,0.158482,-423.034962,-423.026497,-423.025552,-423.067604,32.473,-1867.2597060301,-1878.834737044,-1889.503017553,-1738.231932959 +gdb_78214,CN1C2C1C(C)(O)C2=O,2.28708,1.60706,1.39722,1.8208,72.79,-0.2256,-0.0267,0.1988,1033.4182,0.145009,-439.043147,-439.034064,-439.03312,-439.076408,34.086,-1723.791695851,-1734.0897460501,-1744.165658063,-1601.5297248181 +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_39919,C1NC11C=CC2CC1O2,3.25747,1.61317,1.40927,1.0502,76.68,-0.2364,-0.0005,0.2359,968.8015,0.150191,-401.900378,-401.893563,-401.892619,-401.931316,28.325,-1770.878716193,-1782.600584313,-1792.676496326,-1647.415065425 +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_12782,CCC1OC2CC12C,3.59906,1.51229,1.29527,1.7134,75.05,-0.2277,0.0833,0.311,1051.094,0.175944,-348.972961,-348.964498,-348.963554,-349.005614,31.961,-1868.534804318,-1880.999643094,-1892.262174626,-1735.526114151 +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_108803,CCC1=CC(O)C(=O)C1,3.41273,1.0081,0.83027,2.9708,78.63,-0.2483,-0.0262,0.2221,1405.542,0.15789,-423.059802,-423.050576,-423.049632,-423.094266,33.959,-1882.8470295901,-1893.944526255,-1904.613434273,-1754.9625779171 +gdb_82789,OC1C2CN3C4C3C2C14,3.06662,1.87761,1.76118,2.4647,73.14,-0.231,0.0673,0.2983,860.4656,0.150889,-401.888772,-401.882439,-401.881494,-401.919112,27.043,-1763.595846739,-1775.620174197,-1785.695458701,-1639.756945589 +gdb_130177,C1COc2c1c(n[nH]2)N,3.32513,1.52906,1.06401,2.3287,71.03,-0.1938,0.0566,0.2505,1073.9593,0.127905,-434.073762,-434.066068,-434.065124,-434.10601,29.009,-1582.470393961,-1591.862321164,-1600.752241167,-1472.583527917 +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_82407,CC1C2NC2COC1=N,2.57251,1.66274,1.24059,3.452,75.86,-0.25,0.0283,0.2782,1052.9654,0.16176,-419.195573,-419.187557,-419.186613,-419.228129,31.135,-1807.1694441901,-1819.0255992361,-1829.694507254,-1677.7275151791 +gdb_12535,CC1CCN=COC1,3.3607,1.80474,1.2521,2.3096,72.62,-0.2395,0.02,0.2595,989.9919,0.16703,-365.074179,-365.066292,-365.065348,-365.106562,29.501,-1783.445838936,-1795.382942643,-1806.05247817,-1656.645095306 +gdb_58653,CC(C)C1(NC1C)C#C,1.8203,1.46363,1.12394,1.0427,89.22,-0.2358,0.0383,0.2741,1269.056,0.191235,-367.167856,-367.157201,-367.156257,-367.202936,39.845,-2074.71418143,-2087.581253475,-2100.029149508,-1927.3637730681 +gdb_68156,OC12CC(C1)C(=O)C2=O,2.63359,1.8178,1.28814,3.1301,65.9,-0.2391,-0.0847,0.1545,952.6646,0.11275,-457.774496,-457.767201,-457.766256,-457.806077,28.487,-1567.8243339011,-1576.57871196,-1584.875008449,-1464.616673653 +gdb_63811,CC1(O)CC2C3CC2C13,3.2494,1.42114,1.39624,1.3533,81.96,-0.2564,0.0764,0.3328,1053.5978,0.18361,-387.059384,-387.051612,-387.050667,-387.09105,32.282,-2018.9179636771,-2032.705591425,-2044.559863944,-1876.162803722 +gdb_64604,CC1(C=O)N=CNC1=N,2.47719,1.58036,1.30526,5.7479,72.08,-0.2402,-0.031,0.2092,1016.3726,0.123594,-434.097244,-434.088561,-434.087617,-434.130912,31.335,-1597.205560299,-1605.976881101,-1614.8668011041,-1488.2097570351 +gdb_120249,OCCC1C2NC2C1=O,3.03422,1.02338,0.85372,4.0373,72.41,-0.2383,-0.0234,0.2149,1354.319,0.146961,-439.04272,-439.033888,-439.032944,-439.07701,32.233,-1723.523749508,-1733.9793044661,-1744.055216479,-1601.9074852361 +gdb_119753,CCCC1=CC(=O)OC1,5.13812,0.74321,0.68703,5.5558,80.14,-0.2628,-0.0368,0.226,1654.7291,0.159341,-423.087966,-423.079011,-423.078067,-423.122708,32.327,-1900.5201930661,-1911.7877446701,-1922.456652688,-1772.8101888951 +gdb_21662,NC1=NNC=CC1=N,3.45694,2.36341,1.40453,3.006,71.08,-0.1864,-0.0106,0.1758,823.0823,0.110708,-374.922028,-374.915278,-374.914334,-374.952526,26.633,-1379.175675722,-1387.382238424,-1395.086793926,-1283.951184972 +gdb_13642,CC#CCC1OC1C,6.80971,0.80262,0.76279,1.6163,77.66,-0.2433,0.0589,0.3022,1532.8126,0.150935,-347.76536,-347.755727,-347.754782,-347.80182,32.648,-1738.605928323,-1748.559476081,-1758.635388094,-1621.3571266911 +gdb_65369,OC1(CC1C1CN1)C#C,3.36215,0.94662,0.92221,2.1894,80.53,-0.2332,0.0291,0.2623,1347.9067,0.145697,-401.86077,-401.851592,-401.850648,-401.894882,34.597,-1746.0243397211,-1756.263404074,-1766.339316087,-1624.552402519 +gdb_6185,CC1(C)CCC(=N)O1,3.4936,1.64124,1.49658,3.3426,72.62,-0.2506,0.0342,0.2848,952.7664,0.165521,-365.105112,-365.096993,-365.096048,-365.137251,31.253,-1802.8565748331,-1814.6480964521,-1825.31700447,-1675.9027190071 +gdb_24808,c1coc(cc1=O)C#N,3.66519,1.23491,0.92369,3.2627,71.46,-0.2616,-0.0875,0.174,1135.7513,0.078838,-435.535053,-435.528076,-435.527132,-435.566825,25.621,-1405.9859977471,-1412.274265436,-1418.792201419,-1322.902551129 +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_16164,OCC12CC1CC=C2,4.2249,1.60829,1.37353,1.4445,72.97,-0.2246,0.0256,0.2503,943.8509,0.154704,-347.795515,-347.788043,-347.787098,-347.827141,28.947,-1757.5284622181,-1768.838056925,-1778.913968938,-1637.24628208 +gdb_25769,CC(=O)c1cc(co1)N,4.27196,1.04187,0.84277,3.8483,77.74,-0.2107,-0.0453,0.1654,1316.8685,0.123813,-437.934184,-437.925465,-437.924521,-437.967906,31.756,-1655.7590525981,-1664.5084105851,-1673.398330588,-1547.1573249861 +gdb_62017,CC(CNC(C)=O)C=O,3.61742,0.78021,0.73049,4.1028,77.15,-0.2445,-0.0249,0.2196,1608.2244,0.167596,-440.335761,-440.324763,-440.323819,-440.374015,37.287,-1907.066994463,-1917.9404704151,-1929.202374438,-1774.567214095 +gdb_32618,CCn1ccc(c1)C#N,4.61451,0.90275,0.80626,6.8992,83.73,-0.2305,-0.0036,0.2269,1415.202,0.137665,-380.932929,-380.924505,-380.923561,-380.966722,30.832,-1779.376443071,-1789.2000964661,-1798.683012474,-1664.337728137 +gdb_77918,CN1C2C(O)C1(C)C2=O,2.18101,1.51049,1.49269,1.8368,73.36,-0.2396,-0.0073,0.2323,1039.303,0.145592,-439.030868,-439.021984,-439.02104,-439.063959,33.484,-1716.08651284,-1726.50943733,-1736.585349343,-1593.717865277 +gdb_60638,CC(=O)C(O)C1COC1,2.90703,1.11817,0.85562,2.2987,71.69,-0.2518,-0.0343,0.2175,1327.8532,0.156927,-460.15477,-460.145092,-460.144148,-460.190663,33.907,-1805.7644515391,-1816.577686627,-1827.246594645,-1678.520686555 +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_103295,CC12CC(C1)C2(C)CO,2.42338,1.30111,1.27227,1.502,85.76,-0.256,0.0705,0.3265,1189.0483,0.205068,-388.237306,-388.227706,-388.226762,-388.27122,37.329,-2130.2230000611,-2144.6406468451,-2157.681538883,-1975.5075185661 +gdb_24944,c1c[nH]c2c1CC(=O)O2,4.92526,1.32295,1.04959,3.4429,67.97,-0.1997,-0.0041,0.1956,1048.7211,0.103292,-436.748066,-436.741336,-436.740392,-436.779192,26.325,-1539.31095245,-1547.5313203501,-1555.235248343,-1442.451173246 +gdb_19585,CC1C2CC1C1OC21,4.00791,1.98887,1.8316,1.7843,69.96,-0.2511,0.0926,0.3437,807.6073,0.155704,-347.755683,-347.749342,-347.748398,-347.785711,26.415,-1732.53352373,-1744.5528311161,-1754.629370638,-1611.2485842101 +gdb_63009,CC1(O)C2CC2C2OC12,2.46255,1.74594,1.52538,0.8941,73.26,-0.2508,0.0709,0.3216,974.6064,0.158974,-422.999825,-422.99189,-422.990946,-423.031593,32.246,-1845.2109222971,-1857.118533081,-1867.787441099,-1715.63470636 +gdb_73874,CC1=C(C=O)C(=N)OC1,2.27483,1.65805,0.97061,4.0059,76.64,-0.2543,-0.0748,0.1795,1156.862,0.123663,-437.930628,-437.922115,-437.921171,-437.964039,30.472,-1653.5276305941,-1662.406255435,-1671.2961754381,-1544.730747683 +gdb_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_126055,CC1NC1C1=NON=N1,3.94493,1.12327,1.03027,3.7427,67.89,-0.2722,-0.0698,0.2023,1159.5451,0.112446,-450.04469,-450.036989,-450.036045,-450.07783,27.869,-1415.623280969,-1424.121635356,-1432.418559354,-1312.67352692 +gdb_1617,CC(C)C(O)C#C,4.03849,1.83698,1.5938,1.3225,65.73,-0.2636,0.0312,0.2948,851.9154,0.145386,-309.686862,-309.678138,-309.677194,-309.719333,31.694,-1593.1957777891,-1602.830550975,-1612.314722001,-1482.5709611611 +gdb_129748,C(=O)Oc1c(nno1)N,3.51256,1.14871,0.88162,2.2848,60.97,-0.2342,-0.0516,0.1825,1191.3116,0.075865,-505.920267,-505.912121,-505.911177,-505.954287,27.853,-1213.4844343081,-1219.0372614491,-1225.5551974321,-1130.939390412 +gdb_88566,OC1CC1C12CCC1O2,3.30932,1.18427,1.12372,3.0353,75.96,-0.234,0.0736,0.3076,1171.2755,0.158392,-422.96545,-422.95711,-422.956165,-422.998677,32.293,-1823.640300422,-1835.2937700611,-1845.96205057,-1694.979620116 +gdb_64442,CC1(CCOCC1=O)C,2.19971,1.62107,1.21289,2.7411,77.98,-0.2293,-0.0205,0.2089,1127.1336,0.181935,-424.254914,-424.245729,-424.244784,-424.288507,35.087,-2004.9389456841,-2017.839275706,-2029.693548225,-1863.1369719 +gdb_31100,C(c1c([nH]c(n1)O)N)O,3.29092,1.17673,0.88936,2.6007,68.09,-0.1779,0.0493,0.2272,1239.2503,0.125849,-471.235051,-471.226312,-471.225368,-471.268264,32.754,-1547.004840299,-1555.740393088,-1564.630313091,-1437.467496768 +gdb_4867,c1cc(oc1CO)N,4.60373,1.39103,1.1359,2.579,65.8,-0.1873,0.0266,0.2139,1022.7476,0.119345,-399.819296,-399.811378,-399.810434,-399.851893,28.751,-1487.5138495541,-1495.876661997,-1504.174213504,-1387.3332927221 +gdb_56487,CC(C#C)C(C#C)C#C,2.10338,1.40647,0.87569,0.5013,85.82,-0.2575,0.0242,0.2817,1294.464,0.130874,-347.446788,-347.436556,-347.435612,-347.481796,37.628,-1771.8695529041,-1780.5599250451,-1790.042841053,-1658.209475243 +gdb_94579,CC(=O)CC1OCC1O,3.15241,0.92953,0.84479,3.678,72.55,-0.2394,-0.0067,0.2327,1433.3715,0.156075,-460.15724,-460.147216,-460.146272,-460.194271,34.715,-1807.3143987691,-1817.9105157431,-1828.5794237611,-1680.784739027 +gdb_126676,CCCOc1ncon1,6.61838,0.73431,0.66922,0.7075,70.75,-0.2645,-0.0179,0.2466,1648.9284,0.136107,-455.145567,-455.137015,-455.136071,-455.179972,29.98,-1639.4569962871,-1649.1990735121,-1658.6819895201,-1524.2902695171 +gdb_32774,c1coc(c1N)CCO,2.99936,1.25266,0.92236,1.4463,75.76,-0.1796,0.0348,0.2144,1243.4023,0.148494,-439.10443,-439.095596,-439.094651,-439.138671,33.067,-1762.247329898,-1772.701629838,-1782.776914342,-1640.600317685 +gdb_130111,c1coc2n1c(nn2)N,3.64425,1.73399,1.17848,5.9923,64.75,-0.2178,-0.0097,0.2081,943.2115,0.092396,-448.928413,-448.92185,-448.920906,-448.959264,25.335,-1343.00103689,-1350.436391031,-1357.547323019,-1251.985876512 +gdb_44758,O=C1CC2CC1(C2)C#C,2.70324,1.65676,1.2271,3.1761,79.3,-0.2346,-0.0109,0.2238,1030.6168,0.136274,-384.667175,-384.659635,-384.658691,-384.698999,30.187,-1773.488526124,-1783.867524984,-1793.350440992,-1657.574436135 +gdb_68131,OC12CC(C1)(C=C2)C#N,4.05571,1.23792,1.11282,4.4702,74.12,-0.2551,-0.0147,0.2404,1077.0191,0.124607,-400.727496,-400.72001,-400.719066,-400.75907,30.016,-1662.736325169,-1672.260029262,-1681.149949265,-1553.042731897 +gdb_61252,CN1CC1C(O)CC#C,3.6403,0.85352,0.77543,1.1783,82.02,-0.2298,0.0474,0.2771,1516.2218,0.167711,-403.073083,-403.062783,-403.061839,-403.108684,37.458,-1878.910038124,-1890.2221428671,-1901.48404689,-1745.001500051 +gdb_67430,CC12C3OC1CC23C=O,2.65572,1.50038,1.23227,3.3115,74.51,-0.2397,-0.023,0.2167,1055.7638,0.13463,-421.773305,-421.765336,-421.764392,-421.805878,30.034,-1703.4102035311,-1713.519373521,-1723.002289529,-1587.710094111 +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_3291,CC1OC2COC12,4.68294,2.79532,2.28158,1.1168,56.46,-0.2455,0.0619,0.3075,632.793,0.125345,-345.610758,-345.604577,-345.603633,-345.640676,23.17,-1409.106600004,-1418.55939558,-1426.857574596,-1309.994690999 +gdb_123568,C1C2CC3=C(ON=N3)N12,3.2114,1.48171,1.10578,4.692,74.69,-0.2381,-0.0692,0.1689,1032.4089,0.101787,-432.846765,-432.839522,-432.838578,-432.878837,26.794,-1440.3703534021,-1448.268181676,-1455.972109669,-1343.744007546 +gdb_122852,COC(=N)OCCCO,6.90194,0.52019,0.48966,2.4393,74.26,-0.256,0.0613,0.3173,2201.6022,0.168874,-477.418911,-477.408097,-477.407153,-477.456195,36.645,-1822.56851505,-1833.556825149,-1844.818729172,-1689.20402728 +gdb_10869,CC12OC(C1O)C2=O,3.28095,2.02585,1.60157,1.5288,58.35,-0.2519,-0.0254,0.2265,812.2905,0.105067,-419.618876,-419.611554,-419.61061,-419.650264,27.296,-1374.0194342691,-1381.8676893321,-1389.572244834,-1279.8177831891 +gdb_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_38606,C1C2OC3C4CC3C4C12,3.63047,1.71438,1.47446,1.2502,77.94,-0.2295,0.0932,0.3227,936.4581,0.162664,-385.828822,-385.822593,-385.821649,-385.859035,27.189,-1874.5808535331,-1887.55962218,-1898.228530198,-1744.284884773 +gdb_22515,ON=C1CCC1(O)C#N,2.41749,1.23564,1.10916,3.6328,70.1,-0.272,-0.0344,0.2376,1151.6937,0.110466,-453.892958,-453.883947,-453.883003,-453.9274,32.321,-1481.2851952201,-1488.962140326,-1497.259064324,-1379.512648055 +gdb_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_121724,C(COC(=O)CC=O)O,3.97077,0.66379,0.60773,1.368,67.3,-0.2635,-0.0363,0.2272,1781.9313,0.132616,-496.133142,-496.1231,-496.122156,-496.170524,33.642,-1655.8594540381,-1664.666542853,-1674.149458861,-1542.6649880551 +gdb_118042,COCC(C)C(C)C=O,3.34499,0.76518,0.65443,3.1247,83.98,-0.2462,-0.0192,0.227,1749.6707,0.201683,-425.429879,-425.418321,-425.417377,-425.467776,39.909,-2114.3884379551,-2127.5767946081,-2140.617686646,-1961.916301135 +gdb_67292,CC12C3CN1C3C21CC1,3.06673,1.59696,1.3339,1.6301,84.39,-0.2214,0.0872,0.3085,1041.9118,0.17081,-365.899386,-365.891599,-365.890654,-365.931159,31.554,-1906.589460114,-1919.479122483,-1930.740398997,-1770.534841261 +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_50212,O=CC1NC2C3OC1C23,3.93536,1.37146,1.22354,4.2656,67.71,-0.227,-0.0212,0.2058,1006.7511,0.125233,-437.830496,-437.823553,-437.822609,-437.862455,27.009,-1590.693899406,-1600.5577133771,-1609.44763338,-1480.985873427 +gdb_100562,COC(C)C(=O)N1CC1,2.72167,1.10305,0.9834,3.4354,77.53,-0.2398,-0.0005,0.2392,1321.2836,0.168495,-440.269249,-440.259089,-440.258145,-440.305197,35.562,-1865.3301158551,-1876.7294443491,-1887.991348372,-1731.3832997331 +gdb_54997,[O-]C(=O)C1OC11C[NH2+]C1,4.28381,1.12717,1.00297,5.3381,64.77,-0.2594,-0.0105,0.2489,1167.5096,0.125004,-475.030092,-475.022081,-475.021136,-475.062995,29.607,-1579.2663330071,-1588.4593398571,-1597.3486323511,-1469.8946518521 +gdb_63362,CC1(C)CC(C#N)C1=O,2.89615,1.13465,1.03864,5.4121,77.86,-0.2606,-0.0435,0.2172,1233.4022,0.145528,-401.979659,-401.970218,-401.969274,-402.01428,34.148,-1820.6282572221,-1830.7022867081,-1840.778198721,-1699.4757221011 +gdb_20559,CC(C)n1nnnn1,4.60296,1.4864,1.48048,5.1471,62.02,-0.3136,-0.04,0.2737,909.4087,0.11887,-392.121692,-392.114167,-392.113222,-392.154362,26.341,-1355.51984144,-1364.128009902,-1372.4249339,-1254.664712433 +gdb_51586,O=CCC1CN1CC#C,2.68189,0.97491,0.82109,2.5676,79.04,-0.2398,-0.0238,0.216,1409.8615,0.144497,-401.880192,-401.870576,-401.869632,-401.915859,34.122,-1758.2118195191,-1768.17603493,-1778.251946943,-1637.715658812 +gdb_1085,CC(C)(C)CC#N,4.30148,1.69852,1.68386,3.9293,67.57,-0.3136,0.0317,0.3453,854.0061,0.158246,-289.875063,-289.866599,-289.865655,-289.907126,31.164,-1699.022660603,-1709.7091388731,-1719.786305904,-1581.40425617 +gdb_48313,O=CC1(C#N)C2CC1N2,2.17096,1.97356,1.18502,2.1844,70.88,-0.2598,-0.0639,0.1958,1003.2187,0.112618,-416.744054,-416.736402,-416.735458,-416.776487,28.391,-1524.522447847,-1533.052805193,-1541.349729191,-1421.745258773 +gdb_11734,CCC12CN1C(=O)C2,5.13276,1.35735,1.23198,4.2073,68.8,-0.2453,-0.0079,0.2374,1014.3291,0.141561,-363.852759,-363.84501,-363.844066,-363.884985,28.88,-1644.84541607,-1655.092010531,-1664.575554048,-1531.317115299 +gdb_120186,OCCN1C2CC1C2=O,2.82149,1.23666,1.11699,3.1493,74.02,-0.2426,0.0085,0.2511,1164.0377,0.146755,-439.014823,-439.006324,-439.00538,-439.048422,31.661,-1706.018130935,-1716.6826463901,-1726.758558403,-1583.968257944 +gdb_10828,CC1CCC(=O)OC1,4.53298,1.46263,1.16479,4.5842,68.11,-0.2567,0.014,0.2707,1029.7701,0.154878,-384.993988,-384.986232,-384.985288,-385.02618,28.933,-1745.3962032121,-1756.526957854,-1766.6034973761,-1625.2131694961 +gdb_48813,O=CC12CC1CN=CO2,3.09918,1.46641,1.18664,3.2786,70.73,-0.2592,-0.0295,0.2297,1037.916,0.124762,-437.887947,-437.880403,-437.879459,-437.920316,28.304,-1626.7449189651,-1636.231600027,-1645.12152003,-1517.294171676 +gdb_47915,N=C1OCCCOCO1,2.33333,1.75149,1.22588,2.9177,69.08,-0.2577,0.0324,0.2902,1044.0251,0.14967,-476.222836,-476.215009,-476.214065,-476.255467,29.962,-1699.872307789,-1710.9578817831,-1721.033793796,-1576.9589824141 +gdb_113051,OCC1CC(CC#N)C1,5.57239,0.66086,0.62523,4.1101,80.21,-0.2726,0.0353,0.3079,1748.9082,0.170705,-403.151558,-403.141997,-403.141053,-403.186934,34.491,-1928.1538068991,-1939.9296407931,-1951.191544816,-1794.104079301 +gdb_6054,CCC(C)(O)C(C)O,2.99737,1.48687,1.26642,2.2886,74.1,-0.2539,0.0634,0.3172,1099.7467,0.19742,-387.352042,-387.341825,-387.34088,-387.386054,38.57,-1969.39307087,-1982.533736839,-1994.9816328721,-1823.61017999 +gdb_2703,C(CO)NCC#N,7.44271,1.07708,0.98597,4.8731,58.9,-0.2443,0.0265,0.2708,1123.1488,0.124981,-341.826906,-341.818832,-341.817888,-341.859866,27.325,-1383.866305497,-1392.130599027,-1400.428778043,-1286.3030887041 +gdb_100438,CC#CC#CC(O)CO,6.39859,0.47752,0.45439,3.3456,94.18,-0.2389,-0.0231,0.2159,2354.1665,0.133113,-421.775607,-421.764973,-421.764029,-421.81448,36.165,-1704.8547292491,-1713.2915877541,-1722.774503762,-1593.1079265291 +gdb_13849,C1CN(C=N1)C(=O)N,4.70495,1.60161,1.22035,1.9387,64.28,-0.2353,-0.0045,0.2308,939.5201,0.1214,-396.033202,-396.025776,-396.024831,-396.065426,26.707,-1460.866679869,-1469.537599231,-1477.834523229,-1360.091872014 +gdb_85835,CC1OC(C)(C#C)C1O,2.05528,1.50655,1.33129,0.6335,77.12,-0.2576,0.0197,0.2773,1114.9585,0.155716,-422.981129,-422.971315,-422.970371,-423.015308,36.795,-1833.4790140331,-1844.207535406,-1854.876443424,-1705.4157222951 +gdb_27252,Cc1c2c(c[nH]1)CCO2,3.06729,1.56392,1.05981,1.7432,80.47,-0.1783,0.0447,0.223,1124.8674,0.149769,-401.983473,-401.975346,-401.974402,-402.016163,30.63,-1823.0215765481,-1833.92015286,-1843.996064873,-1700.657321548 +gdb_78268,CC1C2C3C(N3C)C12C,2.4456,1.46506,1.15559,1.3892,88.03,-0.194,0.0751,0.269,1204.3797,0.192277,-367.12239,-367.113064,-367.11212,-367.155694,36.267,-2046.183857236,-2059.8848887421,-2072.332784775,-1897.71899289 +gdb_128326,CNc1c(c([nH]n1)O)N,3.23913,1.22257,0.89854,2.385,72.02,-0.1888,0.0594,0.2482,1257.508,0.137712,-451.32995,-451.320743,-451.319799,-451.363598,33.906,-1594.283878395,-1603.614309716,-1613.097225724,-1478.281937146 +gdb_78505,CC1C2CC3(C)N1C23C,2.38161,1.6031,1.31481,1.4693,86.6,-0.2247,0.0931,0.3178,1127.9162,0.19343,-367.169544,-367.160436,-367.159491,-367.202611,35.426,-2075.773416622,-2089.6112450901,-2102.058513614,-1927.1598326431 +gdb_69159,CC12CC1C(=O)C2(C)C,2.09397,1.66629,1.35028,3.3054,83.03,-0.2306,-0.0048,0.2258,1101.0282,0.180452,-387.097457,-387.087944,-387.087,-387.130936,36.459,-2042.8091138341,-2055.5042484131,-2067.359148441,-1901.1916276961 +gdb_53601,CC#CCC1CC=CC1,4.42608,0.74923,0.68579,0.2687,92.41,-0.2321,0.0306,0.2627,1706.6695,0.182363,-349.94944,-349.939768,-349.938824,-349.985735,34.739,-2086.602966944,-2099.1989551011,-2111.053855129,-1947.008569822 +gdb_60812,CC(N(C)C=O)C(N)=O,2.73115,1.07448,0.93673,0.9851,73.47,-0.2422,0.0134,0.2555,1305.2126,0.157582,-456.405071,-456.39462,-456.393675,-456.441099,36.816,-1801.9554719091,-1812.283015031,-1822.95129554,-1674.436230474 +gdb_23529,CN1C2CCC1C2=NO,2.39749,1.54418,1.2311,0.1945,79.75,-0.2224,0.0205,0.2429,1097.6663,0.159993,-419.125677,-419.117452,-419.116508,-419.158175,32.168,-1763.3090751261,-1775.0340807911,-1785.702988809,-1633.8307505931 +gdb_10170,CCC(=NC)OCC,2.63415,1.3217,0.94849,0.733,78.73,-0.2384,0.0363,0.2747,1318.3892,0.186289,-366.278184,-366.267795,-366.26685,-366.314557,35.652,-1911.1181925671,-1923.262374244,-1935.117274272,-1773.450248075 +gdb_53898,C#CC(C(=O)N)C(=O)N,1.84537,1.79335,0.98503,2.8807,68.38,-0.2518,0.0031,0.2549,1149.4688,0.110981,-453.979544,-453.970205,-453.96926,-454.014146,34.24,-1535.618689494,-1543.089811648,-1551.386108137,-1433.946543769 +gdb_32810,CCOc1c(ocn1)N,3.36444,1.07093,0.82435,1.0252,72.59,-0.2053,0.0079,0.2133,1374.3654,0.135766,-455.164632,-455.155562,-455.154618,-455.199354,32.133,-1651.420455372,-1660.837482935,-1670.320398943,-1536.452648955 +gdb_18180,N#CC1=NCC2CN12,4.85858,1.74989,1.39901,5.224,64.62,-0.2696,-0.066,0.2037,840.4245,0.097596,-357.630914,-357.624663,-357.623718,-357.661356,23.364,-1345.445811954,-1353.077576412,-1360.1885084,-1257.179768505 +gdb_50335,O=CC1CC2CC=CC12,2.93068,1.39,1.23499,2.6356,80.38,-0.2391,-0.0174,0.2217,1085.5547,0.160318,-385.901691,-385.893902,-385.892957,-385.934641,29.824,-1920.3068068541,-1932.3066614611,-1942.97494197,-1791.728330227 +gdb_58508,CC(C)C1(C)CN2CC12,2.54382,1.28131,1.18819,1.6837,87.76,-0.2276,0.0727,0.3004,1232.3951,0.216716,-368.374078,-368.364414,-368.36347,-368.40794,37.883,-2203.7777225141,-2219.0437614661,-2232.677649509,-2042.2920464181 +gdb_20764,Cc1c(noc1N)C,3.27894,1.99885,1.2628,3.7212,68.21,-0.2063,0.0223,0.2286,945.7465,0.12985,-379.934944,-379.926458,-379.925514,-379.968076,30.261,-1547.813071891,-1556.708011966,-1565.598559478,-1441.230668241 +gdb_3808,COc1n[nH]nn1,8.24573,2.21297,1.76417,0.4985,47.94,-0.2578,-0.0273,0.2305,658.1738,0.080364,-372.726782,-372.72087,-372.719926,-372.756807,20.157,-1024.171871607,-1030.237373601,-1036.163568597,-950.892625605 +gdb_75186,CC1=NCC(CO1)C=O,4.60623,0.94341,0.8255,2.1612,75.81,-0.2483,-0.0358,0.2124,1372.4979,0.147219,-439.115434,-439.106576,-439.105632,-439.149719,31.641,-1769.152438934,-1779.5916786581,-1789.667590671,-1647.533037117 +gdb_115574,COC1CNC1(C)C=O,2.79195,1.13135,1.04237,2.543,76.78,-0.2266,-0.0291,0.1975,1265.1915,0.168488,-440.260752,-440.250821,-440.249877,-440.295938,35.371,-1859.9981718821,-1871.541199937,-1882.80310396,-1725.573193902 +gdb_4119,CC1NC(C)C1=NO,2.65005,1.82754,1.22921,1.0611,72.13,-0.2283,0.0037,0.232,1025.0429,0.152368,-381.06199,-381.053177,-381.052233,-381.095177,32.324,-1627.192960391,-1637.6598105111,-1647.736350033,-1507.274107964 +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_64949,CC1(CO1)C#CCC=O,4.31798,0.61224,0.58644,1.4196,79.93,-0.2504,-0.0338,0.2166,1878.8102,0.131807,-421.785736,-421.775787,-421.774842,-421.823636,33.957,-1711.2107679101,-1720.07747008,-1729.559758579,-1598.8533989331 +gdb_72803,CC12CCN1C(=O)C=C2,2.73456,1.7263,1.31504,4.3463,77.76,-0.2402,-0.0342,0.206,1007.6599,0.149073,-401.978889,-401.971246,-401.970301,-402.010721,30.031,-1820.145075292,-1831.3473659601,-1841.422650464,-1697.24241757 +gdb_31544,CNc1cc(c([nH]1)O)O,3.3671,1.05263,0.85031,1.5691,72.92,-0.1668,0.0558,0.2226,1343.41,0.135458,-455.15293,-455.143399,-455.142455,-455.187459,34.778,-1644.0773450541,-1653.205090968,-1662.688006976,-1528.9884294 +gdb_119533,OCCC12CC=CC1O2,4.39241,0.92784,0.84469,1.5726,75.62,-0.2439,0.0008,0.2448,1379.5915,0.158897,-423.010026,-423.001449,-423.000505,-423.04367,32.425,-1851.6121416061,-1863.116891612,-1873.78579963,-1723.2131325531 +gdb_48460,N=C1OCC1(C=O)C=O,2.02198,1.58585,1.2665,2.6869,64.21,-0.2701,-0.0579,0.2122,1036.7994,0.098409,-473.823768,-473.815182,-473.814238,-473.858267,29.27,-1450.138786005,-1457.193869692,-1464.897797685,-1355.1395709861 +gdb_32236,Cc1cccnc1NC,2.4682,1.58615,0.97838,2.1071,88.51,-0.1976,-0.0022,0.1954,1214.7823,0.161093,-382.14208,-382.133326,-382.132382,-382.175279,32.825,-1910.277958016,-1921.671638929,-1932.340546947,-1781.495540964 +gdb_111262,CCC1N2CC2(C)C1=O,2.87747,1.23391,0.97137,1.9947,80.56,-0.2361,-0.0186,0.2175,1287.4064,0.169256,-403.134323,-403.124859,-403.123915,-403.168817,34.621,-1917.338689284,-1929.1753915511,-1940.437295574,-1782.735498748 +gdb_89933,CC1NC2(COC12)C#N,3.1532,1.34948,1.10637,2.4792,73.73,-0.2526,-0.0014,0.2512,1111.0069,0.136358,-417.972186,-417.964077,-417.963132,-418.004872,30.521,-1667.3347111211,-1677.355402342,-1686.837690841,-1551.345320052 +gdb_118411,CCCC(CO)C#CC,2.13619,0.76878,0.58635,1.8991,91.99,-0.2467,0.0527,0.2994,1974.8758,0.203059,-388.27365,-388.261851,-388.260907,-388.312347,40.686,-2153.029187157,-2166.0669416501,-2179.107833688,-2001.315081209 +gdb_47294,N=C1CNC(=O)CCO1,3.14851,1.30551,1.00177,1.7057,70.84,-0.2512,0.0028,0.254,1151.4841,0.138212,-455.182943,-455.174859,-455.173915,-455.216119,30.178,-1662.910772671,-1672.946524108,-1682.429440116,-1546.97283734 +gdb_90022,OC1CC2(COC2=N)C1,2.89252,1.49517,1.17563,3.2822,72.72,-0.2478,0.0143,0.262,1064.7167,0.148542,-439.071178,-439.06336,-439.062416,-439.103376,30.686,-1741.38140063,-1752.473249714,-1762.549161727,-1618.4523875301 +gdb_65242,OC1(CC1)C1CCC1=O,2.62743,1.42095,1.06951,1.8525,75.38,-0.2408,-0.022,0.2188,1158.8511,0.156866,-423.014193,-423.005045,-423.004101,-423.048537,34.047,-1854.226971609,-1865.373413976,-1876.042321994,-1726.2672188561 +gdb_113247,CCC1OC1(C)CC#N,4.44833,0.79476,0.75472,5.0023,80.43,-0.2764,0.0295,0.3058,1567.4634,0.168351,-403.158463,-403.148253,-403.147309,-403.194257,36.38,-1932.4867565441,-1943.8553370971,-1955.11724112,-1798.699327708 +gdb_20906,CCn1ncc(n1)N,4.96798,1.40981,1.19659,1.1817,68.51,-0.2095,0.0105,0.22,1021.7823,0.132686,-376.112756,-376.104957,-376.104012,-376.14551,28.202,-1498.51659236,-1507.842003609,-1516.731923612,-1391.336800142 +gdb_87338,CN1CC1(CC=O)C#C,1.92765,1.46273,0.98594,2.1456,79.71,-0.2367,-0.0271,0.2096,1238.1118,0.143442,-401.884242,-401.874377,-401.873433,-401.919573,35.354,-1760.753230969,-1770.561196639,-1780.637108652,-1640.0462272381 +gdb_70194,CC12CC1OC(=N)CC2,3.30052,1.30143,1.12139,3.244,80.81,-0.24,0.0271,0.267,1158.1485,0.172306,-403.160753,-403.152552,-403.151608,-403.193286,32.532,-1933.9237521541,-1946.552998288,-1957.814902311,-1798.090016469 +gdb_121845,CCOCC(C)(O)CC,3.93569,0.70558,0.69553,2.1449,86.76,-0.2541,0.0765,0.3306,1820.7576,0.225484,-426.634145,-426.622382,-426.621438,-426.671359,42.591,-2242.2245714351,-2257.0613942311,-2271.288278279,-2075.952884196 +gdb_38216,C1C2CC3C=CCC13O2,3.23126,1.80225,1.46548,1.5898,78.77,-0.2398,0.0138,0.2537,937.3623,0.162433,-385.865637,-385.8592,-385.858256,-385.895994,27.904,-1897.6825973681,-1910.5308441431,-1921.199752161,-1767.476989904 +gdb_93545,CC1COC(=N)NC=N1,3.47192,1.26894,0.97401,2.541,78.04,-0.2376,-0.0039,0.2337,1204.0521,0.14962,-435.282936,-435.274624,-435.27368,-435.316117,31.451,-1713.3863416131,-1724.167573742,-1734.243485755,-1590.713979694 +gdb_114842,COC1OC2COC1C2,3.20603,1.42992,1.34892,1.6714,70.91,-0.2425,0.0913,0.3338,1043.525,0.160858,-460.154286,-460.146659,-460.145715,-460.186512,29.583,-1805.4607371831,-1817.56099323,-1828.229901248,-1675.915896696 +gdb_107152,COC12CC1C1(CC1)C2,4.22618,1.03793,0.97145,0.9057,84.21,-0.2401,0.096,0.3361,1312.9167,0.181503,-387.032588,-387.023757,-387.022813,-387.066073,34.127,-2002.103232513,-2015.22632823,-2027.081228258,-1860.489511429 +gdb_293,CC(O)C(C)O,4.73128,2.64326,2.42091,0.1664,52.62,-0.2564,0.0643,0.3208,632.2372,0.140737,-308.772292,-308.764288,-308.763343,-308.804403,28.004,-1413.976069844,-1423.172841748,-1432.064016769,-1311.996444709 +gdb_125750,Cc1c(c(on1)C=O)N,3.38701,1.23852,0.91277,6.5196,74.71,-0.2353,-0.066,0.1693,1211.1475,0.11169,-453.951427,-453.942837,-453.941892,-453.984658,30.956,-1517.9750189411,-1525.916145336,-1534.212441825,-1415.442558377 +gdb_6337,CC(=O)NC(=O)CO,5.36555,1.05907,0.8944,7.0659,60.37,-0.2439,-0.0194,0.2245,1234.1749,0.115626,-436.980345,-436.970881,-436.969936,-437.016319,31.087,-1451.897693732,-1459.2897497521,-1467.5866737501,-1353.580211121 +gdb_19836,O1C2C=CC3OC3C12,3.46219,2.73896,1.8449,3.2018,61.32,-0.2598,-0.0206,0.2392,709.3054,0.108624,-382.501618,-382.49587,-382.494925,-382.531265,23.018,-1437.1148367101,-1445.9514184481,-1453.655346441,-1342.076716133 +gdb_104233,CN=C1OCC1(C)CO,2.12447,1.43066,1.08893,2.1896,78.03,-0.2552,0.0236,0.2787,1221.0782,0.169689,-440.281375,-440.271488,-440.270544,-440.316289,35.461,-1872.9392899891,-1884.50992844,-1895.771832463,-1738.343629561 +gdb_14416,OC12C3NC1C(=O)C23,3.49121,2.1974,1.79361,3.2723,57.68,-0.2249,-0.0056,0.2193,738.2544,0.095949,-398.532115,-398.525913,-398.524969,-398.562314,24.291,-1307.647807339,-1315.3103197381,-1322.421879235,-1219.333445697 +gdb_20930,CCN=c1onno1,6.92653,1.19914,1.08022,1.6473,58.82,-0.2737,-0.0683,0.2054,1057.6802,0.09368,-431.843371,-431.835982,-431.835038,-431.876416,25.326,-1205.412786041,-1212.329190239,-1219.440749736,-1118.268101175 +gdb_93764,CC1NCC(N)=CC1=O,2.91836,1.32008,0.94021,5.5201,82.61,-0.2125,-0.0191,0.1934,1241.8718,0.160646,-419.242902,-419.234135,-419.233191,-419.276047,33.872,-1836.868817651,-1848.253713438,-1858.922621456,-1707.796491441 +gdb_64907,OC1(CC1(O)C#C)C#C,2.06462,1.69503,1.10064,2.1917,74.57,-0.2454,0.0152,0.2606,1095.8312,0.106783,-420.520601,-420.510838,-420.509893,-420.554563,36.302,-1545.1787891091,-1552.385102465,-1560.681398954,-1443.721251462 +gdb_7812,OC1CNCC(=O)C1,3.22414,1.74906,1.22008,2.9537,64.67,-0.2184,-0.0181,0.2004,966.0194,0.143446,-401.013582,-401.00596,-401.005016,-401.045533,28.867,-1609.087443214,-1619.4131038091,-1628.896647326,-1495.130553796 +gdb_110237,CCN1C2C(=O)CC12C,1.94585,1.61322,1.05756,2.6695,80.96,-0.2266,-0.0175,0.2092,1223.2785,0.168867,-403.128982,-403.119695,-403.118751,-403.163359,34.693,-1913.987163715,-1925.934935075,-1937.196839098,-1779.310554626 +gdb_84695,CC1C=CC2OCC1O2,2.97757,1.6554,1.42728,1.8429,74.63,-0.2425,0.0059,0.2484,987.5439,0.16177,-423.038553,-423.031239,-423.030295,-423.070039,29.399,-1869.513090849,-1881.8103847221,-1892.4792927401,-1739.7599173741 +gdb_119943,COCC1C(O)C1C#C,2.27853,1.13256,0.92702,0.4713,78.61,-0.2469,0.0366,0.2835,1351.6374,0.155899,-422.957522,-422.947289,-422.946345,-422.993441,36.36,-1818.66540907,-1829.131004172,-1839.79991219,-1691.693982992 +gdb_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_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_125483,Cc1ncc(nn1)C#N,5.96566,1.05311,0.90007,4.2435,75.54,-0.2599,-0.1012,0.1588,1205.2402,0.08957,-411.813525,-411.805867,-411.804923,-411.846379,26.947,-1407.583635661,-1414.332494956,-1421.443426944,-1318.081399482 +gdb_76302,CC1C(C)C(C#N)C1C,1.78306,1.70226,1.21459,3.9709,85.44,-0.2918,0.0316,0.3235,1183.1953,0.193791,-367.23307,-367.223247,-367.222302,-367.267188,37.027,-2115.6365533561,-2129.0257128891,-2141.472981413,-1967.6824813361 +gdb_103314,CCC1(C)C2NC1C2=O,3.2405,1.24796,1.08321,2.0394,80.05,-0.246,0.0056,0.2515,1187.8431,0.169996,-403.098619,-403.089678,-403.088734,-403.132155,34.066,-1894.934107948,-1907.0989974221,-1918.360901445,-1759.7297637901 +gdb_69515,CC12CC1C1(C)NC21C,2.30883,1.63825,1.29066,1.8512,86.65,-0.1941,0.0773,0.2714,1129.5234,0.192502,-367.147964,-367.138632,-367.137687,-367.181056,36.794,-2062.2317724021,-2075.9290388541,-2088.376307378,-1913.6338761481 +gdb_40896,C1OCC11C2CN=CN12,3.93705,1.30405,1.26931,1.3683,71.93,-0.2468,-0.0084,0.2384,1030.4746,0.137676,-417.958134,-417.95099,-417.950045,-417.98996,27.31,-1658.516954653,-1669.143192059,-1678.625480558,-1541.9879058441 +gdb_112347,COC1CC(=O)C=C1N,2.56733,1.29496,0.89135,5.2485,78.44,-0.2196,-0.0151,0.2044,1277.3646,0.147836,-439.121989,-439.11315,-439.112206,-439.155687,33.023,-1773.2657604291,-1783.7169228241,-1793.792834837,-1651.278010829 +gdb_4918,CNc1cc([nH]c1)N,6.59189,1.21238,1.03712,0.834,72.78,-0.1598,0.0633,0.2231,1124.2687,0.143763,-360.060936,-360.052477,-360.051533,-360.093574,31.331,-1614.603247324,-1624.403682886,-1633.887226403,-1500.973290095 +gdb_90839,CC1OC2C3N4CC13C24,3.33218,1.81186,1.44662,1.6984,74.9,-0.2296,0.0735,0.3031,930.9731,0.148852,-401.824488,-401.817794,-401.81685,-401.855225,27.812,-1723.257058183,-1735.054854892,-1745.130766905,-1599.667278106 +gdb_57072,OC(C#C)C1OCC1O,3.15089,1.18599,1.03354,1.1757,70.05,-0.2599,0.0248,0.2846,1177.0532,0.134587,-458.896578,-458.887824,-458.886879,-458.930198,32.823,-1644.0892677251,-1653.705215641,-1663.18750414,-1528.7901365561 +gdb_86581,CC1OC(C1C)C(C)=O,2.75091,1.17336,0.89879,2.4512,79.06,-0.2332,-0.0139,0.2193,1355.6819,0.179267,-424.239711,-424.229355,-424.228411,-424.276688,36.753,-1995.3989263571,-2007.5644433401,-2019.419343368,-1855.720443029 +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_19894,N#CC1C2C3NC3C12,4.15142,2.01811,1.67691,5.7997,65.27,-0.2284,0.0269,0.2553,771.3925,0.108338,-341.499395,-341.493186,-341.492242,-341.529583,24.471,-1411.520627127,-1420.067927216,-1427.772482718,-1316.717822425 +gdb_45705,C1CC2=NCC(=O)N2C1,3.01023,1.65313,1.10487,3.6555,74.09,-0.239,-0.0096,0.2294,1062.6367,0.139319,-418.076734,-418.06948,-418.068535,-418.10865,27.637,-1732.939522053,-1743.496733469,-1752.979021968,-1616.4669490541 +gdb_34737,N#CC1C2C3N2CC=C13,3.5248,1.55388,1.36776,3.0183,75.05,-0.2348,-0.0717,0.1631,935.224,0.113444,-379.551852,-379.545154,-379.54421,-379.582917,26.548,-1540.589815792,-1549.7194442331,-1558.016368231,-1437.210218078 +gdb_88287,CC1NC1C(=O)N1CC1,3.27394,1.0373,1.01015,4.1911,78.56,-0.2441,-0.0024,0.2418,1293.5369,0.158909,-419.177346,-419.168281,-419.167337,-419.211876,32.971,-1795.731837647,-1806.929735752,-1817.59864377,-1667.528611402 +gdb_21186,CNc1c[nH]nc1O,3.47076,1.8316,1.21399,1.7999,63.99,-0.1801,0.0382,0.2182,951.381,0.120137,-395.987117,-395.979096,-395.978152,-396.019507,28.969,-1431.947927604,-1440.245479111,-1448.543030618,-1331.277286243 +gdb_42781,O=C1C2CC3OCC13N2,2.55443,1.95947,1.58646,2.2902,69.15,-0.2457,-0.0132,0.2326,887.6416,0.126044,-437.802382,-437.795706,-437.794762,-437.833292,26.796,-1573.0521113801,-1583.083470254,-1591.973390257,-1462.68582846 +gdb_117628,CC(=O)C(C)(C)CCO,2.67979,0.92607,0.82788,3.7378,82.1,-0.2379,-0.0092,0.2287,1518.4446,0.201628,-425.445087,-425.433511,-425.432567,-425.482298,41.497,-2123.9315948271,-2137.1086563181,-2150.149548356,-1971.0289868331 +gdb_75718,CC1C(=O)C2NCC12O,2.18107,1.59147,1.38836,3.4911,71.78,-0.2209,-0.0203,0.2006,1042.1137,0.146162,-439.053973,-439.045135,-439.044191,-439.087369,33.113,-1730.585108285,-1741.036898189,-1751.112810202,-1608.407850967 +gdb_102519,CNC(CO)C(O)C#N,2.1628,1.26744,0.96792,3.1227,72.23,-0.251,0.0139,0.2649,1269.4077,0.158963,-456.334868,-456.324927,-456.323983,-456.369979,35.683,-1757.902457582,-1768.550030294,-1779.218938312,-1629.807790394 +gdb_49629,O=CC1C2CC3C2CN13,3.5176,1.54958,1.33948,2.7324,74.79,-0.2388,-0.0257,0.2132,977.6756,0.149456,-401.890541,-401.883708,-401.882763,-401.92199,27.457,-1764.7059101601,-1776.4164831181,-1786.491767622,-1641.562916491 +gdb_114903,OCC1CC2COCC12,2.9645,1.22444,1.10081,0.8092,77.48,-0.25,0.0766,0.3266,1195.2325,0.184598,-424.212431,-424.204086,-424.203142,-424.245741,32.109,-1978.2804808371,-1991.7079184191,-2003.562818447,-1836.300922006 +gdb_127533,Cn1c(=O)oc(n1)C=O,3.79361,1.1751,0.90233,1.6544,66.58,-0.2602,-0.0923,0.1678,1188.8659,0.088499,-489.925035,-489.917006,-489.916061,-489.958273,27.489,-1365.080568564,-1371.595994511,-1378.70629899,-1275.667438663 +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_99776,CC(O)C(CO)N1CC1,1.95963,1.45375,1.09823,2.0969,78.3,-0.2306,0.0733,0.3039,1238.5337,0.193371,-441.444578,-441.434694,-441.43375,-441.479344,37.346,-1975.0080214021,-1988.3576478681,-2000.805543901,-1826.94852787 +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_5738,c1nc(c2n1CC2)O,4.22812,2.05476,1.40749,3.0721,64.94,-0.1923,0.0381,0.2303,830.5322,0.109916,-378.720911,-378.714506,-378.713561,-378.751532,24.231,-1413.8480580081,-1422.271738824,-1429.975666817,-1319.0609410311 +gdb_52913,CC#CC1(COC1)C#C,2.2609,1.12635,0.8492,1.8284,83.53,-0.2516,0.0252,0.2768,1403.7155,0.132724,-384.601781,-384.591814,-384.590869,-384.639508,34.205,-1732.4532025781,-1741.3092370951,-1750.791525594,-1620.243298216 +gdb_17892,CC1C2CN1CCO2,3.71865,1.95721,1.72723,0.2132,70.41,-0.2088,0.0809,0.2897,850.9924,0.167813,-365.022516,-365.015537,-365.014593,-365.053242,27.92,-1751.026841469,-1763.533723348,-1774.203258875,-1623.1863154261 +gdb_79932,CC1C2N=C(N)OC12C,2.41952,1.59336,1.29243,1.6435,76.25,-0.2127,0.0553,0.2679,1082.1763,0.159495,-419.225259,-419.21641,-419.215466,-419.258273,33.878,-1825.797676364,-1837.131116413,-1847.800024431,-1696.643146475 +gdb_7728,C1COC(=O)NC1=O,3.62999,1.96988,1.32429,3.0627,55.59,-0.2757,-0.0245,0.2512,849.9871,0.097672,-435.823855,-435.817333,-435.816389,-435.854875,23.948,-1354.0414302361,-1361.5025122461,-1368.6140717431,-1265.986229811 +gdb_126697,CCN1C(=N)NN=C1O,2.08113,1.84963,1.0583,1.7686,71.26,-0.1916,0.0496,0.2413,1120.0322,0.137199,-451.345011,-451.336221,-451.335277,-451.378838,32.516,-1603.734791444,-1613.326894018,-1622.809810026,-1487.845174306 +gdb_129080,N=C1C=NOC(=C1)C#N,3.68793,1.25006,0.93361,3.359,75.1,-0.2683,-0.0911,0.1772,1131.4936,0.078371,-431.644112,-431.637017,-431.636073,-431.676032,25.985,-1313.546391939,-1319.759986057,-1326.27792204,-1230.195626487 +gdb_79109,OC1C2C3C1C(=O)CN23,2.86602,1.70362,1.27582,1.515,67.87,-0.2381,-0.0221,0.216,968.6025,0.12513,-437.85194,-437.844894,-437.84395,-437.88334,27.917,-1604.1502024021,-1613.9493829461,-1622.839302949,-1494.0913988921 +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_81038,CC1C2CCCC1(C)O2,2.10145,1.73964,1.4772,1.6276,83.94,-0.2325,0.0785,0.3111,1083.7798,0.207025,-388.299822,-388.291092,-388.290148,-388.332502,34.927,-2169.4523527051,-2184.4159323191,-2197.456824357,-2013.962525104 +gdb_2252,CC12CN1CC2=O,3.82335,3.15146,2.06423,2.1085,58.4,-0.2437,-0.0201,0.2236,649.5821,0.112905,-324.554067,-324.547542,-324.546597,-324.584366,24.025,-1361.604168704,-1369.95254844,-1377.657103942,-1269.364738267 +gdb_32731,CCCc1c(cc[nH]1)N,2.99204,0.99497,0.79135,1.4645,87.14,-0.1719,0.05,0.2218,1504.4362,0.183293,-383.310097,-383.300028,-383.299083,-383.346313,36.518,-2015.367517755,-2027.7131298211,-2039.56740234,-1875.1073335841 +gdb_83583,CC1C2CCOC1CO2,2.11724,1.86114,1.72206,0.8266,76.44,-0.2413,0.0801,0.3215,979.3093,0.18577,-424.23892,-424.231335,-424.230391,-424.270453,30.961,-1994.9025667381,-2008.8069111601,-2020.661811188,-1851.807924414 +gdb_73477,CC12CCC3CC1CC23,2.38523,2.08874,1.51782,0.0891,87.7,-0.2673,0.0876,0.3549,998.7292,0.209947,-351.166421,-351.159202,-351.158258,-351.197325,31.477,-2222.4178773591,-2238.3302505811,-2251.371142619,-2066.069617446 +gdb_110653,OCC1C2C3OC3C12O,2.47572,1.42249,1.09541,1.4538,67.19,-0.2302,0.0521,0.2823,1121.8176,0.13374,-458.855293,-458.84688,-458.845936,-458.888588,32.186,-1618.1825586601,-1628.0124871451,-1637.495403153,-1502.6794870661 +gdb_70741,CC12CC1OCCCC2,2.37688,1.57378,1.17583,1.2616,85.42,-0.2306,0.0862,0.3169,1166.7734,0.207408,-388.291153,-388.282614,-388.28167,-388.323594,34.643,-2164.0124771841,-2179.0959110171,-2192.136803055,-2008.3726749321 +gdb_72030,CC12CC3CC1(C)C2O3,2.3574,1.92838,1.4688,1.5407,80.93,-0.2216,0.0882,0.3098,1010.55,0.183958,-387.103438,-387.095498,-387.094553,-387.135231,32.296,-2046.562245163,-2060.2444513991,-2072.098723918,-1903.886778851 +gdb_49371,N=C1OC(C#C)C1C=O,2.32424,1.55547,1.04422,1.4914,69.99,-0.2636,-0.0423,0.2213,1101.1884,0.098133,-436.644089,-436.635556,-436.634612,-436.678095,30.147,-1474.0644491571,-1481.15341833,-1488.857346323,-1379.011895873 +gdb_118102,COCC(C)C1(O)CC1,2.96652,0.87448,0.81971,0.3991,82.75,-0.2478,0.0723,0.3201,1556.9038,0.202783,-425.402162,-425.391336,-425.390392,-425.438188,39.573,-2096.995771002,-2110.6434642431,-2123.6843562811,-1943.3495648431 +gdb_95975,CC1CCCC1C(N)=O,2.67614,1.21274,1.09798,3.3751,81.38,-0.2408,0.0336,0.2745,1240.2393,0.195289,-404.407524,-404.397666,-404.396721,-404.442919,36.239,-2088.4321556791,-2101.7987248881,-2114.245993412,-1941.0233889801 +gdb_24587,C1CC(O1)C1=CC=CO1,4.69718,1.08144,1.01049,1.7127,76.08,-0.2223,0.0037,0.226,1203.5659,0.137575,-421.832368,-421.824847,-421.823902,-421.865413,27.863,-1740.472767598,-1750.86306162,-1760.345350119,-1625.068842426 +gdb_88498,CN1CC1C1(CC1)C#C,2.21792,1.44287,1.18758,1.1227,85.81,-0.2167,0.0456,0.2622,1166.8454,0.169022,-365.928095,-365.918744,-365.917799,-365.962036,35.73,-1924.604615995,-1936.5128542881,-1947.774130802,-1789.910436654 +gdb_73208,CC12CN=COC1CO2,2.57289,1.77996,1.4178,2.3575,71.26,-0.2434,0.0203,0.2637,977.6535,0.14852,-439.080898,-439.073053,-439.072109,-439.113517,29.816,-1747.48078811,-1758.5556944511,-1768.631606464,-1624.815956299 +gdb_1780,CC1OC1(C)C=O,5.02384,1.84645,1.66535,2.6666,58.73,-0.2538,-0.034,0.2198,791.4555,0.121864,-345.653983,-345.646061,-345.645117,-345.686105,27.548,-1436.230676529,-1444.590978936,-1452.889157952,-1338.50179736 +gdb_10077,CCC(CC)CC=O,3.18331,1.1531,0.95256,2.7274,78.7,-0.2472,-0.0192,0.2279,1299.7871,0.197933,-350.225572,-350.215385,-350.214441,-350.261525,35.862,-2026.7078604031,-2039.8679791511,-2052.316502693,-1882.3989881641 +gdb_118393,CCNC(CC#N)C=O,1.62964,1.22502,0.73091,2.8905,77.59,-0.2438,-0.0435,0.2003,1529.9307,0.156971,-419.221572,-419.211139,-419.210195,-419.258641,35.708,-1823.484050681,-1833.8235164741,-1844.492424492,-1696.8740697871 +gdb_15218,CN1C(C=O)C1C#N,2.60276,2.10361,1.68926,4.3356,64.1,-0.2574,-0.0613,0.1961,826.1925,0.105525,-378.701082,-378.693055,-378.692111,-378.733567,27.832,-1401.405182047,-1408.811043265,-1416.515598767,-1307.787741846 +gdb_5056,c1cncncc1=O,3.89233,2.16098,1.45535,1.6683,66.82,-0.2527,-0.0948,0.1579,787.3565,0.085405,-377.538467,-377.532265,-377.531321,-377.56895,22.731,-1299.7054259261,-1306.4793855811,-1312.997949073,-1218.202674479 +gdb_89111,CC1CN1CCCC=O,5.17719,0.54063,0.52056,3.0562,85.31,-0.2293,-0.0188,0.2105,2127.1965,0.191665,-404.329187,-404.318689,-404.317744,-404.366388,36.76,-2039.274983146,-2052.2399465951,-2064.687215119,-1892.999497701 +gdb_37205,C1NC23COC12C1OC31,2.80701,2.08304,1.76375,1.3425,66.08,-0.2233,0.0383,0.2616,827.1237,0.125213,-437.747343,-437.740875,-437.73993,-437.777783,26.68,-1538.514643529,-1548.676524275,-1557.565816769,-1427.853431379 +gdb_93918,CC(=O)N1CCC(O)C1,3.06161,1.13239,0.96553,3.4809,75.93,-0.2368,0.0299,0.2667,1280.4418,0.170852,-440.328691,-440.31918,-440.318236,-440.36362,34.387,-1902.630505833,-1914.4370876681,-1925.698991691,-1768.04425804 +gdb_102690,CCC(CC)CNC=O,2.80055,0.88452,0.76087,3.5873,86.69,-0.2515,0.0308,0.2824,1606.4764,0.216525,-405.587556,-405.576443,-405.575499,-405.624565,39.783,-2201.0612360531,-2215.4173869551,-2229.051274998,-2041.2943071081 +gdb_112186,COC1CC(=O)C1(C)C,2.50854,1.22636,1.0246,2.8416,79.88,-0.2346,-0.018,0.2166,1279.1403,0.178842,-424.232383,-424.222022,-424.221078,-424.267707,37.426,-1990.8005404051,-2002.962919843,-2014.817819871,-1850.0847847 +gdb_31953,CCc1ccc([nH]1)NC,3.19008,0.97014,0.81571,1.2738,88.4,-0.1777,0.0508,0.2285,1502.0019,0.183472,-383.305438,-383.295615,-383.29467,-383.341092,35.805,-2012.443953324,-2024.9439326041,-2036.798205123,-1871.8311090951 +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_84800,CN1C=[NH+]CC1C([O-])=O,2.32961,1.71182,1.09879,10.5232,73.5,-0.188,-0.042,0.146,1084.0566,0.136509,-455.163591,-455.154836,-455.153892,-455.19817,31.272,-1650.767218503,-1660.381911401,-1669.864827409,-1535.709678299 +gdb_28481,Cc1c(cnc(n1)N)O,3.09527,1.42337,0.98161,2.0639,76.48,-0.203,-0.0254,0.1776,1151.1733,0.125269,-434.138801,-434.130366,-434.129422,-434.171543,31.847,-1623.282951812,-1632.209894846,-1641.099814849,-1513.706075214 +gdb_61973,CC(=O)CCC(O)C#N,3.90513,0.68436,0.61962,4.5126,73.58,-0.2574,-0.0214,0.2361,1760.3294,0.144156,-439.117071,-439.106573,-439.105629,-439.154479,35.833,-1770.1796711671,-1779.5897961311,-1789.665708144,-1650.519979957 +gdb_15647,OCC1C=CCC1=O,3.29397,1.72412,1.19418,1.8732,66.12,-0.2426,-0.0193,0.2233,977.6107,0.130022,-383.762969,-383.755179,-383.754235,-383.795604,28.306,-1600.7723214551,-1610.104635303,-1618.995182815,-1494.2382359981 +gdb_87668,CN1CC11CC(=O)C=C1,3.58673,1.15204,0.99925,3.0121,81.31,-0.2384,-0.0483,0.1902,1212.8347,0.147496,-401.953065,-401.944945,-401.944001,-401.985822,31.205,-1803.940282876,-1814.8432517511,-1824.919163764,-1681.618070979 +gdb_38054,C1C2C=CC11OCOC21,3.59972,1.78036,1.53184,0.7888,71.16,-0.2327,0.0016,0.2343,885.4362,0.137961,-421.769162,-421.762669,-421.761725,-421.800413,26.594,-1700.8104337441,-1711.8458070181,-1721.3287230261,-1584.2807574261 +gdb_13506,CC(O)C1OCC1C,2.94358,1.69726,1.20855,1.0964,70.82,-0.2399,0.0669,0.3068,1052.6786,0.175652,-386.124309,-386.115159,-386.114215,-386.158294,33.314,-1826.831183687,-1838.864296271,-1850.126827803,-1694.402311836 +gdb_125194,Cc1c2c(nc[nH]2)no1,3.59308,1.62961,1.12901,6.6435,70.79,-0.2248,-0.0313,0.1934,1002.6951,0.103023,-432.869501,-432.862325,-432.861381,-432.901577,26.491,-1454.637398026,-1462.577269403,-1470.281197396,-1358.013562206 +gdb_124401,CC(C#C)C1=NOC=C1,3.30015,1.13016,0.98684,2.5705,75.65,-0.2653,-0.0133,0.252,1215.1355,0.123278,-400.711564,-400.703121,-400.702177,-400.745441,30.953,-1652.738851781,-1661.6620297611,-1670.551949764,-1544.4904117361 +gdb_122756,CCCCNC(=N)C#N,5.14912,0.54877,0.50259,3.5399,84.82,-0.2493,-0.0382,0.2111,2158.0444,0.16999,-399.353103,-399.342308,-399.341363,-399.390928,36.945,-1893.749998465,-1904.7508587441,-1916.012135258,-1760.876850242 +gdb_101019,CCC(C)C1(CO)CN1,2.50264,1.05169,0.86987,3.0172,84.79,-0.242,0.0625,0.3045,1466.4499,0.21697,-405.525113,-405.514739,-405.513794,-405.56032,39.327,-2161.877691566,-2176.6975716191,-2190.330832153,-2000.9799914031 +gdb_80325,CC12C(O)C1CC2C#C,2.17507,1.52241,1.36375,1.7329,81.29,-0.2466,0.0387,0.2853,1085.122,0.157376,-385.82808,-385.818938,-385.817994,-385.86132,35.107,-1874.115241855,-1885.266076785,-1895.934984803,-1745.718742838 +gdb_56042,[O-]C(=O)C[NH+]1CCCC1,3.66633,0.92026,0.91395,5.4589,74.71,-0.2429,0.0215,0.2644,1368.5996,0.172894,-440.322724,-440.314045,-440.313101,-440.357406,31.813,-1898.88615963,-1911.214828953,-1922.476732976,-1764.144917114 +gdb_30639,c1ccn(c1)C(=O)CO,4.48732,1.04959,0.85518,3.6909,73.76,-0.225,-0.0316,0.1934,1282.1973,0.12463,-437.931059,-437.922792,-437.921847,-437.964403,30.2,-1653.798086973,-1662.8310790281,-1671.720371522,-1544.959160959 +gdb_93322,CN1CCC(=O)C1C#C,2.04529,1.7138,1.14754,2.8177,78.12,-0.2294,-0.0259,0.2035,1118.4737,0.14623,-401.927397,-401.918443,-401.917499,-401.961149,33.244,-1787.833381864,-1798.2130082331,-1808.288920246,-1666.135541422 +gdb_88824,CC1CCC1C1CN1C,2.93828,1.07894,0.87936,1.2884,90.08,-0.2183,0.0782,0.2965,1430.379,0.217243,-368.371007,-368.361259,-368.360314,-368.405904,36.932,-2201.8506423751,-2217.0639705711,-2230.697231105,-2041.0144380941 +gdb_34899,C#CC1C2NC2C1C#C,1.94601,1.91427,1.18854,2.3469,80.24,-0.2354,0.0331,0.2685,1062.4017,0.122562,-363.487165,-363.478834,-363.47789,-363.520053,31.986,-1648.602312453,-1657.5963989501,-1666.486318953,-1539.9892896791 +gdb_103015,NCC1(C#N)C(O)C1O,1.98304,1.45742,1.13561,5.6342,69.66,-0.2418,0.0172,0.259,1143.0435,0.135197,-455.116825,-455.107268,-455.106324,-455.151005,34.893,-1621.421132609,-1630.532563289,-1640.015479297,-1506.113216314 +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_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_90868,CC1CC2C3OC(C1)C23,2.68313,1.71333,1.51946,1.689,80.22,-0.2258,0.0806,0.3064,997.8014,0.185276,-387.064202,-387.056785,-387.055841,-387.095609,30.77,-2021.9413020391,-2035.9516954821,-2047.80659551,-1879.0236172531 +gdb_130602,c1concc(=O)c1=O,2.7193,1.68217,1.03927,3.4758,67.75,-0.2635,-0.1122,0.1512,1024.1331,0.07685,-472.58847,-472.581203,-472.580259,-472.621889,25.917,-1302.829793237,-1308.9354558071,-1315.4533917901,-1220.5238302701 +gdb_106110,CCC12C3CC1C(C)N23,2.2502,1.68873,1.21323,1.6198,85.94,-0.2279,0.0864,0.3143,1147.1459,0.194698,-367.160506,-367.151881,-367.150936,-367.193477,33.931,-2070.1019902801,-2084.2429055951,-2096.690174119,-1921.428165437 +gdb_39451,C1OC2COCC3NC123,2.46351,1.97734,1.32906,1.7395,70.99,-0.2489,0.0586,0.3075,973.0443,0.150085,-439.030111,-439.023092,-439.022148,-439.061425,28.097,-1715.611488527,-1727.2047173021,-1737.280629315,-1592.127757471 +gdb_42877,O=C1C2CC1OC(=O)O2,3.22945,1.46955,1.46651,4.7276,58.52,-0.2678,-0.0669,0.2009,913.1353,0.089523,-493.722578,-493.715918,-493.714974,-493.75391,25.221,-1398.9120887901,-1406.287202067,-1413.398134055,-1308.6631169011 +gdb_55623,NC(=O)CC(C#C)C#N,2.52936,1.05573,0.86892,4.9011,71.87,-0.267,0.0032,0.2702,1328.432,0.110497,-416.816824,-416.807149,-416.806205,-416.852417,33.919,-1570.186277777,-1577.447184416,-1585.744108414,-1469.392017143 +gdb_19128,C1CC1C2(CC2)C#N,2.79128,1.95114,1.40404,3.9977,72.7,-0.267,0.0329,0.2999,934.6755,0.142454,-326.716417,-326.708671,-326.707727,-326.748681,29.074,-1695.965436755,-1706.214541252,-1715.698084769,-1582.717004998 +gdb_73110,CC12CCC1OC(=O)O2,2.77991,1.59816,1.29211,5.2643,67.59,-0.2886,0.0449,0.3335,1017.9939,0.136215,-459.017209,-459.009486,-459.008542,-459.050051,29.228,-1719.7863059041,-1730.049215599,-1739.5321316071,-1603.998972733 +gdb_47686,N=C1COCCC(=O)N1,2.18003,1.68673,0.99955,1.0597,72.53,-0.2555,-0.0275,0.2281,1144.0832,0.138217,-455.179243,-455.171276,-455.170332,-455.21237,29.785,-1660.588989371,-1670.698159361,-1680.181075369,-1544.620306099 +gdb_46561,N=C1OCC23CC(C2)C13,3.14767,1.69922,1.35999,3.1713,77.61,-0.2573,0.0238,0.2811,970.4529,0.150605,-401.890174,-401.883517,-401.882572,-401.92103,27.626,-1764.475614357,-1776.296628899,-1786.371913403,-1640.960507851 +gdb_11473,COC1CC(C)CO1,4.44951,1.29264,1.17551,0.7352,71.33,-0.2579,0.0849,0.3427,1115.3011,0.177351,-386.150807,-386.142255,-386.141311,-386.184267,31.227,-1843.458917169,-1855.8672801351,-1867.129811667,-1710.700603093 +gdb_93255,NC1CC(O)COC1=O,2.76174,1.30952,0.93192,3.248,68.01,-0.2463,0.001,0.2472,1216.7399,0.148712,-476.250158,-476.241404,-476.24046,-476.283629,32.737,-1717.0171086871,-1727.520981838,-1737.596893851,-1594.630890872 +gdb_84599,CC1C=CC2CC12C#N,2.45485,1.59425,1.21571,4.2289,81.53,-0.2519,-0.0043,0.2476,1074.5664,0.14876,-364.832163,-364.82417,-364.823226,-364.864449,31.122,-1864.749042521,-1875.7323325481,-1885.808244561,-1742.3872975571 +gdb_35868,N#CC1COCC11CN1,2.12353,1.76684,1.17581,3.1444,71.98,-0.2638,0.0208,0.2847,1063.7886,0.137661,-417.989879,-417.981948,-417.981003,-418.023227,29.483,-1678.437227858,-1688.569615681,-1698.05190418,-1562.863247747 +gdb_7840,CC(O)CC1CN1C,3.6794,1.11746,1.02308,2.5515,75.58,-0.2199,0.0682,0.2881,1255.9564,0.186878,-366.229466,-366.219959,-366.219015,-366.263823,34.967,-1880.5472091051,-1893.24485372,-1905.100381257,-1741.614206469 +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_36867,C(C1CO1)C1=CCCC1,4.09995,0.84321,0.80912,1.7505,85.63,-0.2272,0.0304,0.2576,1517.8221,0.183297,-387.084369,-387.075602,-387.074658,-387.119053,32.508,-2034.596276042,-2047.759532335,-2059.614432363,-1893.734938249 +gdb_85542,CN1CC(=O)CC2CC12,2.42795,1.60493,1.05438,2.8569,79.77,-0.2166,-0.01,0.2065,1159.6852,0.171547,-403.151298,-403.143012,-403.142068,-403.184067,32.308,-1927.990654559,-1940.566562428,-1951.828466451,-1792.305010998 +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_5889,CCCCC(C)(C)C,3.81752,0.84754,0.83576,0.0303,89.15,-0.296,0.0764,0.3724,1595.5845,0.244064,-315.494427,-315.48342,-315.482476,-315.530094,40.802,-2331.407405533,-2347.6078053861,-2362.428312948,-2160.4331658481 +gdb_67607,CC12C3CC4C(OC14)C23,2.64342,2.17542,1.64977,1.8267,76.69,-0.2353,0.0903,0.3256,895.7325,0.162187,-385.870974,-385.864441,-385.863496,-385.901466,27.84,-1901.0316129011,-1913.8196188121,-1924.487899321,-1770.9107191521 +gdb_16823,CC1OC(=N)N2CC12,3.62714,2.0889,1.53192,4.2912,65.91,-0.2543,0.03,0.2843,841.9825,0.131916,-379.916239,-379.909319,-379.908375,-379.94731,26.491,-1536.075516046,-1545.953135215,-1554.843682727,-1428.199816347 +gdb_28634,Cc1ccc(nc1)C#C,5.71256,1.00291,0.85766,2.58,91.36,-0.2365,-0.04,0.1965,1312.5232,0.124617,-363.647086,-363.638898,-363.637954,-363.68032,30.426,-1748.954179242,-1758.037999526,-1766.927919529,-1640.558274582 +gdb_129930,c1c(c(n[nH]1)CC#N)N,3.14463,1.29022,0.99204,4.0941,71.57,-0.2082,0.0105,0.2186,1141.2638,0.114942,-413.019512,-413.011275,-413.010331,-413.052709,30.209,-1536.49971213,-1544.662349202,-1552.9592732,-1433.841749766 +gdb_122063,CCC(CCCO)C#N,3.1933,0.66122,0.57399,4.6854,83.4,-0.2701,0.0348,0.3049,1961.8865,0.192459,-404.369871,-404.358712,-404.357768,-404.407205,38.738,-2064.8045593021,-2077.3547393021,-2089.802635335,-1918.612532554 +gdb_9971,C#CC(CC#N)C#N,3.24274,1.43601,1.03627,5.5567,64.57,-0.308,-0.0148,0.2932,1043.904,0.082311,-340.367273,-340.359171,-340.358226,-340.400334,27.824,-1328.9555029431,-1334.5378230071,-1341.05575899,-1249.32649337 +gdb_129559,NC(C#N)C1=CNN=C1,3.32964,1.10344,0.97901,5.7397,70.99,-0.2516,-0.0005,0.2511,1197.2432,0.115437,-413.005443,-412.997282,-412.996338,-413.039282,29.337,-1527.671288009,-1535.881615765,-1544.178539763,-1425.416186423 +gdb_53379,CC#CC1CCC(O)C1,3.63157,0.77586,0.7259,1.2951,88.13,-0.2359,0.0646,0.3006,1664.3937,0.182239,-387.083111,-387.073164,-387.07222,-387.120391,35.798,-2033.80686972,-2046.2296653931,-2058.084565421,-1894.5745452911 +gdb_32139,COc1ccnc(n1)N,2.97399,1.41875,0.96675,1.7261,76.16,-0.2182,-0.0089,0.2093,1169.6825,0.126633,-434.140286,-434.132267,-434.131323,-434.172803,30.09,-1624.214802677,-1633.402789455,-1642.292709458,-1514.496736554 +gdb_124923,CC1=C(C)C(=N)N=NN1,2.3146,1.84707,1.04043,5.3873,82.08,-0.2154,-0.0456,0.1698,1117.6574,0.136221,-414.180266,-414.171448,-414.170504,-414.214174,32.014,-1637.0316740021,-1646.606833833,-1656.089749841,-1521.4489087651 +gdb_67024,CC12C3CC1(C)C=CC23,2.10264,2.04802,1.60042,0.5323,86.51,-0.2157,0.0226,0.2384,997.8094,0.182884,-349.94067,-349.932549,-349.931604,-349.972481,33.256,-2081.0997130141,-2094.6689676301,-2106.523240149,-1938.6915655361 +gdb_127171,CN(C=N)c1ncon1,4.32984,1.13797,0.90626,2.0527,71.76,-0.2349,-0.0257,0.2092,1206.7345,0.114133,-450.128122,-450.12009,-450.119146,-450.16139,28.345,-1467.977611857,-1476.268260765,-1484.565184763,-1365.10817896 +gdb_71983,OC12CC3OC1(C#C)C23,2.8748,1.72602,1.25844,0.7691,72.67,-0.2243,0.0103,0.2346,974.2249,0.110282,-420.514611,-420.506793,-420.505849,-420.546907,30.263,-1541.4200101991,-1549.84682856,-1558.143752558,-1438.917042558 +gdb_76370,CC(=O)C1(C)C(O)C1O,1.94066,1.44113,1.39653,2.9326,72.14,-0.2308,-0.0098,0.221,1113.894,0.155517,-460.15314,-460.143042,-460.142097,-460.187975,37.057,-1804.7416118691,-1815.2912931771,-1825.959573686,-1676.833942363 +gdb_57998,CC(C)C(=N)OCC=O,3.94127,0.71869,0.64531,1.1929,77.8,-0.2721,-0.0422,0.2299,1747.9347,0.167071,-440.301894,-440.291126,-440.290182,-440.339592,36.904,-1885.81514716,-1896.8329501821,-1908.0948542051,-1752.966471788 +gdb_98970,CCC(=N)NC(=O)NC,5.10322,0.72639,0.64373,5.7357,79.95,-0.2415,0.017,0.2585,1770.4673,0.169896,-436.521178,-436.510171,-436.509227,-436.558764,37.534,-1862.542720877,-1873.409921739,-1884.671825762,-1729.263574331 +gdb_12203,CC1OC(C#C)C1C,3.17844,1.62254,1.38429,1.8543,73.39,-0.2498,0.0251,0.275,982.3027,0.15161,-347.757343,-347.7486,-347.747656,-347.791633,32.041,-1733.57518867,-1744.087219438,-1754.16375896,-1614.964692508 +gdb_121249,COCC1OCC1OC,2.92262,0.90743,0.74385,2.7173,76.69,-0.2445,0.069,0.3135,1590.3058,0.180008,-461.311997,-461.301682,-461.300738,-461.348617,35.352,-1904.0831891681,-1916.2738065111,-1928.1287065391,-1763.924661455 +gdb_73341,CC12OCC3C1N3C2=N,2.35226,2.07934,1.6119,2.7242,72.78,-0.2453,0.0084,0.2537,910.441,0.136728,-417.968799,-417.961423,-417.960479,-418.000306,29.068,-1665.2093381381,-1675.6899934561,-1685.172909464,-1548.4801139581 +gdb_125245,Cc1cc(no1)CC#N,4.1368,0.95317,0.81523,3.5639,72.36,-0.2668,-0.0229,0.2439,1358.8979,0.112406,-416.829111,-416.820732,-416.819788,-416.863353,29.358,-1577.8964808601,-1585.9706391631,-1594.2675631611,-1476.2544555671 +gdb_2166,NC1CCOC1=O,3.68939,3.11031,1.79971,3.2035,52.83,-0.2438,0.0095,0.2533,681.764,0.115622,-361.752301,-361.745829,-361.744885,-361.78268,23.572,-1349.321935047,-1357.702945251,-1365.408128262,-1256.876681658 +gdb_79338,CC1C2C3CC1CC23O,3.04644,1.48015,1.38023,1.2952,80.59,-0.2359,0.0825,0.3185,1050.8523,0.184878,-387.103076,-387.095423,-387.094479,-387.134502,32.103,-2046.3350869051,-2060.1973882241,-2072.052288252,-1903.4293247901 +gdb_45028,O=C1CC(=O)C2CC2N1,2.43172,1.69704,1.12457,4.5053,70.04,-0.2429,-0.0259,0.217,1050.4386,0.125673,-437.934427,-437.926932,-437.925988,-437.966714,28.935,-1655.9115372851,-1665.4289662881,-1674.318886291,-1546.4093342581 +gdb_73066,OC12CCC1C2NC=O,2.52033,1.47786,1.22233,3.4119,72.25,-0.2449,0.0203,0.2653,1077.8037,0.147615,-439.075482,-439.066965,-439.066021,-439.108877,32.119,-1744.0821993661,-1754.735419659,-1764.811331672,-1621.9043145391 +gdb_14085,OC1CC11CCC1=O,3.4605,1.696,1.38584,2.8257,66.82,-0.2356,-0.018,0.2177,919.5746,0.12903,-383.72988,-383.722038,-383.721094,-383.762256,28.885,-1580.008676154,-1589.308359534,-1598.198907046,-1473.3120658661 +gdb_56385,OC(C#N)(C#N)C1CO1,2.06682,1.53649,1.2785,4.8103,62.7,-0.3052,-0.0446,0.2606,1031.1319,0.086303,-452.711323,-452.702299,-452.701355,-452.745571,30.852,-1367.650217919,-1373.54189992,-1380.652831908,-1279.12689578 +gdb_2557,C#CC1(CN1)C#C,3.7201,2.5624,1.70134,1.5072,63.3,-0.2447,0.0101,0.2549,719.8233,0.087956,-286.13406,-286.127075,-286.12613,-286.164626,25.988,-1235.064468818,-1241.347716435,-1247.866279927,-1156.619568728 +gdb_12835,OC12CNC1=NCC2,3.2029,2.39294,1.76035,2.3183,65.51,-0.2281,0.0115,0.2395,780.0791,0.132528,-379.891133,-379.884354,-379.88341,-379.921687,26.764,-1520.3212750921,-1530.28737303,-1539.177920542,-1412.1211532401 +gdb_121587,CCCNC(=N)C(=O)C,4.18289,0.69102,0.60244,0.4126,83.13,-0.2249,-0.0545,0.1704,1890.529,0.18037,-420.442479,-420.431408,-420.430463,-420.480626,38.306,-1961.76256143,-1973.478781969,-1985.333054488,-1822.458073466 +gdb_102731,COC(CC1CN1)C#N,2.76472,0.92915,0.76177,1.9718,77.08,-0.2547,0.0131,0.2678,1512.9831,0.158297,-419.176207,-419.166404,-419.165459,-419.212017,34.223,-1795.017104896,-1805.751901359,-1816.420181868,-1667.617090171 +gdb_85833,CC1NC(C)(C#N)C1O,2.38227,1.35016,1.15541,4.6004,76.02,-0.251,0.0183,0.2694,1170.4992,0.157711,-419.20224,-419.192471,-419.191527,-419.23691,35.937,-1811.3530466931,-1822.1091784621,-1832.77808648,-1683.2376717081 +gdb_31269,COc1c(ocn1)CN,2.07493,1.64177,0.95495,1.1744,71.82,-0.2081,0.0029,0.211,1210.8789,0.136779,-455.155769,-455.146702,-455.145758,-455.191208,31.493,-1645.8588431051,-1655.2777531951,-1664.7606692031,-1531.340960641 +gdb_87508,CC1CC11C2OC1C=C2,3.45377,1.38318,1.27541,1.7518,79.33,-0.2281,0.0009,0.2291,1070.6285,0.159138,-385.819223,-385.811552,-385.810607,-385.851064,30.971,-1868.5573946421,-1880.6312953111,-1891.29957582,-1739.2830105341 +gdb_95772,CC1=NCC(O)CCO1,3.19525,1.1851,0.91626,1.0867,77.38,-0.2381,0.0148,0.2529,1290.1831,0.170949,-440.297836,-440.288723,-440.287779,-440.331688,34.19,-1883.2687156381,-1895.325046055,-1906.586950078,-1748.006640652 +gdb_109056,OCC1=CC2CN2CC1,3.44171,1.12849,0.91592,2.4479,81.93,-0.2093,0.024,0.2333,1296.075,0.172119,-403.122236,-403.113749,-403.112804,-403.155451,32.473,-1909.7539880011,-1922.203766561,-1933.465043075,-1774.3482134541 +gdb_47887,C1CNC(=O)C(=O)OC1,2.34761,1.71798,1.15316,6.35,66.08,-0.2509,-0.0425,0.2083,1052.8269,0.125231,-475.068793,-475.060574,-475.05963,-475.102515,29.677,-1603.5515588161,-1612.614043794,-1621.5039637971,-1494.693807532 +gdb_4597,Cc1c[nH]c(=O)nc1,5.68818,1.56428,1.23628,6.0464,67.72,-0.2308,-0.0556,0.1753,929.7967,0.109199,-378.792315,-378.785409,-378.784465,-378.823658,25.344,-1458.654710644,-1466.7640094511,-1474.468564953,-1364.320655165 +gdb_55998,[O-]C(=O)CC1CNC1=[NH2+],3.33065,1.13011,0.87742,7.7867,70.84,-0.2428,0.0093,0.2521,1261.6863,0.136773,-455.181833,-455.173519,-455.172575,-455.215234,30.776,-1662.2142376811,-1672.1056620481,-1681.588578056,-1546.4174918751 +gdb_68170,CC12CC(O1)C(=O)NC2,3.59108,1.43587,1.22647,4.3026,71.57,-0.2309,0.0197,0.2506,1041.9206,0.149111,-439.113762,-439.10601,-439.105065,-439.14568,30.524,-1768.1032438861,-1779.2365085641,-1789.3117930681,-1644.9985282661 +gdb_34967,N#CC1C2OC3CN1C23,3.28415,1.62431,1.55032,4.3855,68.12,-0.2389,-0.0005,0.2384,888.657,0.114431,-416.736646,-416.730149,-416.729204,-416.767618,25.507,-1519.873861175,-1529.128991416,-1537.425287905,-1416.179881452 +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_58177,CC(C)C(O)C(=O)C=O,2.06571,1.31938,0.98122,1.3971,72.94,-0.26,-0.1074,0.1526,1273.3812,0.155111,-460.181916,-460.171491,-460.170547,-460.217675,36.88,-1822.7988108531,-1833.143296718,-1843.8122047361,-1695.470959663 +gdb_107587,CCC12OC1COC2=N,2.72048,1.58391,1.14039,3.0095,73.18,-0.262,0.0065,0.2685,1097.0203,0.147886,-439.090104,-439.081841,-439.080897,-439.123015,31.124,-1753.2576359641,-1764.070243543,-1774.146155556,-1630.776036781 +gdb_129652,c1c(=O)c(c(on1)N)N,2.35188,1.91998,1.06147,3.9156,71.16,-0.2108,-0.053,0.1578,1035.9195,0.101975,-470.002687,-469.994826,-469.993882,-470.034799,29.816,-1401.536958937,-1409.04635914,-1416.750287133,-1304.679689769 +gdb_39758,C1CC11C2C3COC2C13,4.77037,1.30395,1.19428,1.4415,79.56,-0.2351,0.1053,0.3404,1073.4234,0.16111,-385.822674,-385.815905,-385.81496,-385.853543,28.404,-1870.7229282011,-1883.3628419881,-1894.031122497,-1740.8386053451 +gdb_3402,OC1C2OC(=O)C12,5.29245,2.46334,2.29863,3.5322,46.57,-0.272,-0.01,0.262,588.9671,0.078161,-380.373569,-380.367951,-380.367007,-380.402953,21.011,-1124.277754868,-1130.528999526,-1136.455194522,-1051.3166559291 +gdb_55485,NC(=[NH2+])CC#CC([O-])=O,4.90892,0.66891,0.59101,8.261,72.75,-0.2623,-0.0303,0.232,1755.3524,0.111349,-453.951226,-453.941594,-453.94065,-453.987998,33.309,-1517.8488896321,-1525.1361516491,-1533.433075647,-1417.5384384371 +gdb_58914,CC(C)C12CC3C1CC23,2.71792,1.51679,1.19261,0.2549,89.57,-0.2768,0.0881,0.3649,1156.0898,0.205885,-351.088836,-351.080249,-351.079305,-351.121832,34.474,-2173.7325915941,-2188.7865325041,-2201.827424542,-2018.697080509 +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_56064,CC(=O)CN=CNC=O,4.49971,0.67602,0.63336,3.1656,77.91,-0.245,-0.0262,0.2188,1754.3711,0.133307,-455.190937,-455.181001,-455.180056,-455.22774,33.623,-1667.9270796171,-1676.800684386,-1686.282972885,-1554.265119429 +gdb_128825,Cc1cc(no1)COC,4.87558,0.81855,0.7213,2.5883,76.67,-0.2487,-0.0037,0.245,1582.8681,0.146257,-439.077986,-439.068681,-439.067737,-439.113223,32.283,-1745.653481902,-1755.812225103,-1765.888137116,-1624.631468653 +gdb_70077,CC12NC1C=CC1CC21,2.56519,1.80631,1.35211,1.5497,83.98,-0.2235,0.017,0.2405,1026.6652,0.17343,-365.994023,-365.986497,-365.985553,-366.025412,31.337,-1965.975029347,-1979.028471565,-1990.290375588,-1829.679447038 +gdb_46247,O=C1OCC11OC1C#N,2.98749,1.36837,1.0769,5.7078,60.31,-0.2998,-0.0486,0.2513,1053.4116,0.076606,-472.614584,-472.607108,-472.606163,-472.647149,26.377,-1319.2165632631,-1325.1910764521,-1331.708384926,-1236.3747076101 +gdb_70979,CC12CC3(OC1C23)C=O,3.63628,1.30056,1.13076,2.7427,73.03,-0.2403,-0.0424,0.1979,1100.9225,0.133802,-421.767643,-421.759574,-421.75863,-421.800599,30.379,-1699.8572475731,-1709.903666663,-1719.386582671,-1584.3974741 +gdb_87736,OC1CC11CC(O)C=C1,2.93337,1.23511,1.03249,3.0195,78.52,-0.2321,0.0116,0.2437,1200.6131,0.158993,-423.01279,-423.004118,-423.003174,-423.046507,33.517,-1853.3465764821,-1864.7917131331,-1875.460621151,-1724.9933755861 +gdb_76285,CC1N(C)C(=O)NC1=O,2.43129,1.6285,1.04087,2.54,70.18,-0.253,-0.0072,0.2458,1124.3155,0.136435,-455.241998,-455.233112,-455.232167,-455.275794,31.861,-1699.9683166661,-1709.500805885,-1718.983094384,-1584.419436915 +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_126168,CCC(O)C1=CC=NN1,4.09676,0.98302,0.82349,3.8872,77.81,-0.229,0.0283,0.2573,1399.7926,0.160307,-419.231566,-419.222442,-419.221498,-419.266341,33.259,-1829.7553756271,-1840.916250701,-1851.585158719,-1701.705889087 +gdb_5779,c1c[nH]cc1C2CC2,5.8584,1.35679,1.20711,1.6766,74.94,-0.1932,0.0459,0.2392,1014.5104,0.144536,-326.747922,-326.740796,-326.739852,-326.78034,27.469,-1715.7351078001,-1726.3732678771,-1735.856811394,-1602.5833124291 +gdb_74794,CC1=CC2CC1OCC2,2.54897,1.672,1.48516,1.2557,82.65,-0.2345,0.0151,0.2496,1027.7904,0.185648,-387.108786,-387.101169,-387.100225,-387.140399,31.194,-2049.9181632951,-2063.8030549381,-2075.657954966,-1907.1297453631 +gdb_72051,CC12CN3CC1C23C#N,2.42454,1.71621,1.30704,4.9909,78.6,-0.2493,-0.0014,0.248,1020.7633,0.137051,-380.814778,-380.807141,-380.806196,-380.846784,29.5,-1705.235627212,-1715.5531301901,-1725.035418689,-1589.075553695 +gdb_44937,O=C1CC2OC1CC=C2,2.57855,1.86078,1.5533,2.006,71.61,-0.2362,-0.0226,0.2135,918.5119,0.138228,-421.859617,-421.852838,-421.851894,-421.890698,27.531,-1757.5717603391,-1768.427666039,-1777.910582047,-1640.935407491 +gdb_84568,OC1C=CC2C3CN2C13,3.07293,1.76102,1.36114,2.2488,76.63,-0.2316,-0.0062,0.2254,962.5118,0.150681,-401.876523,-401.869772,-401.868828,-401.90745,28.089,-1755.9094889981,-1767.6715176941,-1777.747429707,-1632.438935631 +gdb_59345,CC(O)C1CC(C)C1=O,2.87305,1.12233,1.03207,2.339,79.0,-0.2407,-0.0222,0.2185,1298.0773,0.180478,-424.244962,-424.235023,-424.234079,-424.279997,36.7,-1998.6939761161,-2011.1211643521,-2022.97606438,-1857.7968703101 +gdb_117677,CCOC(C)(C)C1CN1,2.06977,1.22263,1.0006,2.6426,85.67,-0.2336,0.0785,0.3121,1380.0077,0.215147,-405.523963,-405.513045,-405.512101,-405.560367,40.079,-2161.156056216,-2175.634571373,-2189.268459416,-2001.009484326 +gdb_111731,OCC1N2CCC12C#C,2.97341,1.16484,0.97183,1.9129,79.98,-0.2369,0.0126,0.2495,1242.7117,0.14648,-401.856563,-401.847675,-401.846731,-401.890305,33.509,-1743.384409358,-1753.805451321,-1763.881363334,-1621.680293826 +gdb_80451,CC1C2OC(C)=NC12C,2.43382,1.54083,1.25127,0.9858,79.83,-0.2312,0.0254,0.2566,1129.2853,0.169801,-403.168611,-403.159401,-403.158457,-403.202184,34.411,-1938.8547178761,-1950.850807429,-1962.112711452,-1803.673591551 +gdb_4533,Cc1cn(cc1C)C,3.55893,1.65955,1.15657,1.6733,80.37,-0.1928,0.0522,0.245,1074.6895,0.165013,-327.974589,-327.96555,-327.964606,-328.008192,32.273,-1857.628070389,-1868.842911237,-1879.512446764,-1731.848911411 +gdb_2661,CCC#CCC=O,11.03888,0.85556,0.8442,2.8337,67.14,-0.2457,-0.0266,0.219,1343.845,0.122262,-308.506421,-308.497822,-308.496878,-308.542563,28.031,-1480.310046234,-1488.246152557,-1496.544331573,-1385.359776917 +gdb_2605,OCC1(CN1)C=O,3.53337,2.60955,1.78068,2.8753,54.37,-0.2569,-0.038,0.219,713.8518,0.112789,-361.688335,-361.68122,-361.680276,-361.719508,25.455,-1309.182694353,-1317.16021627,-1324.865399281,-1217.2356831101 +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_48717,O=CC12CC3CC3C1O2,3.85057,1.32352,1.14694,2.6092,72.65,-0.2533,-0.0367,0.2166,1068.1487,0.136213,-421.81466,-421.807376,-421.806432,-421.846366,28.69,-1729.3608382261,-1739.899851881,-1749.382767889,-1613.1166785031 +gdb_10733,COC1(CC1)C(C)O,2.57925,1.82489,1.38283,0.4245,70.78,-0.2421,0.0704,0.3125,1003.2558,0.174441,-386.113725,-386.104285,-386.103341,-386.147431,34.882,-1820.189628431,-1832.0407634051,-1843.303294937,-1687.5856815691 +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_110730,OCC1C2C=CCC12O,2.3521,1.43268,1.13871,2.8078,75.85,-0.2278,0.0099,0.2377,1140.1734,0.159157,-423.009271,-423.000705,-422.999761,-423.042318,33.35,-1851.1383723111,-1862.6500249161,-1873.318932934,-1722.3647403851 +gdb_118563,OCCC(CO)CC=O,3.37425,0.71065,0.61434,2.8287,76.43,-0.2532,-0.0238,0.2294,1777.6342,0.179481,-461.359195,-461.348125,-461.347181,-461.396753,38.097,-1933.7003589501,-1945.417206998,-1957.272107026,-1794.1304346791 +gdb_6154,CC1(C)CC(CO)O1,3.98176,1.26144,1.2297,2.6864,71.15,-0.2448,0.0743,0.3191,1102.0012,0.175381,-386.134619,-386.125617,-386.124673,-386.168237,33.503,-1833.3008014771,-1845.4267853931,-1856.689316925,-1700.641633823 +gdb_987,Cc1c[nH]cc1N,3.75676,3.12372,1.72832,1.7114,63.55,-0.1733,0.0597,0.2329,715.206,0.126502,-304.732336,-304.725068,-304.724124,-304.763129,26.984,-1461.19863213,-1469.9693254231,-1478.267504439,-1362.531627006 +gdb_114128,CCN1CC2(CC12)OC,4.27241,0.91354,0.83993,1.6376,83.96,-0.2039,0.0896,0.2935,1479.1618,0.192466,-404.287463,-404.27775,-404.276806,-404.322186,35.993,-2013.09279763,-2026.5503556441,-2038.998251677,-1865.262344883 +gdb_89661,CC1CC2(NC12C)C#C,2.97018,1.26913,1.05568,1.5409,88.32,-0.2167,0.0327,0.2494,1220.082,0.169084,-365.951078,-365.941681,-365.940737,-365.984633,36.111,-1939.026655342,-1950.9060282211,-1962.167932244,-1804.090257527 +gdb_28045,c1c(ncn1CC#N)O,4.26353,0.95802,0.8572,3.3385,68.66,-0.2158,-0.0028,0.213,1283.9938,0.102315,-432.905609,-432.897709,-432.896765,-432.939153,28.53,-1477.2954929981,-1484.7810478591,-1492.484975852,-1381.59284039 +gdb_49034,O=CC12COC1C2C#C,2.6172,1.41067,1.10028,1.652,74.15,-0.2504,-0.0435,0.2069,1095.8898,0.110159,-420.551526,-420.543335,-420.542391,-420.584478,30.134,-1564.5845049341,-1572.7772624381,-1581.074186436,-1462.493183197 +gdb_5572,CCc1c(ocn1)N,3.32334,1.78508,1.23946,2.5691,67.6,-0.198,0.0217,0.2198,975.3709,0.131449,-379.957675,-379.949715,-379.948771,-379.990416,28.747,-1562.07697897,-1571.3019887791,-1580.1925362911,-1455.249219301 +gdb_100190,CC(CO)(C=O)C1CC1,2.15702,1.30408,1.0665,2.7128,78.32,-0.2412,-0.0178,0.2234,1249.5103,0.179506,-424.213996,-424.203552,-424.202608,-424.250215,37.646,-1979.2625324221,-1991.372828613,-2003.227728641,-1839.108397272 +gdb_8572,O=C1OC2CC(C2)O1,4.37013,2.11413,1.82696,5.5478,56.98,-0.2844,0.0357,0.3201,731.8186,0.109319,-419.705283,-419.699558,-419.698614,-419.73508,22.756,-1428.2406044321,-1437.090991368,-1444.79554687,-1333.040586533 +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_116250,CNC1CCNC1C#N,1.96877,1.53788,0.98071,4.6971,79.11,-0.2264,0.0329,0.2594,1255.6706,0.172814,-399.328532,-399.319249,-399.318305,-399.363111,33.916,-1878.331474826,-1890.2811287131,-1901.543032736,-1743.421432389 +gdb_81169,OC1C2CC1(CO2)C=O,2.43548,1.66233,1.21142,3.2505,68.28,-0.2434,-0.0331,0.2103,1030.2496,0.135691,-458.935116,-458.927212,-458.926267,-458.967638,30.138,-1668.2722095671,-1678.4215401331,-1687.903828632,-1552.2840735161 +gdb_30140,CC1OC1C1=COC=C1,3.77326,1.05775,1.03345,1.9611,74.48,-0.2248,0.0129,0.2377,1216.099,0.136148,-421.834532,-421.826593,-421.825649,-421.867618,29.687,-1741.8306970741,-1751.958692334,-1761.441608342,-1626.4524997711 +gdb_19566,C1CC11C2CC1CC2,3.67079,1.98784,1.83178,0.0539,78.51,-0.2647,0.0972,0.3619,845.0421,0.180017,-311.84547,-311.838861,-311.837917,-311.875741,27.787,-1925.208907162,-1938.8377751331,-1950.100306665,-1790.9615142291 +gdb_17930,CC12C3CC1=CCC23,3.15374,2.43698,1.98246,0.8432,78.67,-0.2054,-0.0276,0.1778,787.3363,0.154341,-310.57349,-310.566737,-310.565793,-310.603824,27.461,-1754.881629256,-1766.643030443,-1776.719569965,-1634.044731162 +gdb_92108,CC1CC2OC3(C)C2C13,2.66015,1.67074,1.39852,1.5677,81.17,-0.2177,0.0874,0.3051,1047.1192,0.183218,-387.073211,-387.065141,-387.064197,-387.105267,32.559,-2027.5945306201,-2041.195160686,-2053.050060714,-1885.0840991751 +gdb_27611,c1cc(nc(c1)O)C#N,3.40012,1.28635,0.93327,4.3403,75.46,-0.2583,-0.0673,0.1909,1142.4131,0.091928,-415.693467,-415.686543,-415.685599,-415.724985,26.313,-1493.121269978,-1500.331348388,-1507.442280376,-1403.140871941 +gdb_133375,NC1=NNC(F)=CC1=N,3.30548,1.36345,0.96565,1.7969,71.25,-0.1967,-0.0157,0.181,1102.6728,0.102332,-474.16798,-474.160316,-474.159372,-474.199886,29.721,-1396.429035677,-1404.062055153,-1411.765983146,-1299.477640159 +gdb_126477,CCc1c(con1)C=O,2.04627,1.54203,0.93779,1.774,72.8,-0.2641,-0.0637,0.2004,1218.8773,0.123669,-437.899129,-437.890681,-437.889736,-437.932974,29.892,-1633.7617246031,-1642.681137529,-1651.570430023,-1525.237180598 +gdb_2597,OCC1(CN1)C#N,3.07354,2.82058,1.7439,3.905,54.65,-0.2799,0.0127,0.2926,717.485,0.101807,-340.609236,-340.602142,-340.601198,-340.64059,24.98,-1247.6190413811,-1254.7211882431,-1261.833375249,-1162.419006906 +gdb_104967,OCC1(CN1)C(=O)C#N,2.61494,1.3871,1.0194,3.9679,67.17,-0.2793,-0.0952,0.1841,1131.117,0.111406,-453.926016,-453.91712,-453.916176,-453.960197,31.48,-1502.0293877421,-1509.7784963831,-1518.0754203811,-1400.093060728 +gdb_4705,Cc1ccc([nH]1)C=O,6.43994,1.26394,1.06358,4.9284,75.65,-0.2193,-0.0394,0.1798,1065.2701,0.119477,-362.725511,-362.717959,-362.717015,-362.757611,27.211,-1565.338770752,-1573.9318789981,-1582.229430505,-1465.1023656191 +gdb_14487,CC12C3C4N1C4(C)C23,4.48502,1.87952,1.7672,1.6868,71.66,-0.2074,0.075,0.2824,830.7978,0.140998,-326.618402,-326.611242,-326.610297,-326.649189,28.107,-1634.46014212,-1645.0769668911,-1654.559882899,-1520.28487957 +gdb_94036,OC1CCC(CC#C)=C1,4.29158,0.86489,0.78662,1.5053,83.47,-0.2481,0.0077,0.2558,1462.5934,0.158308,-385.868706,-385.859468,-385.858524,-385.903404,34.405,-1899.608422489,-1910.699016555,-1921.367924573,-1772.1268315941 +gdb_97186,CN=C1CNCC(=O)N1,2.62523,1.34646,0.92282,0.9739,76.87,-0.2343,-0.017,0.2173,1248.7815,0.149653,-435.306408,-435.297799,-435.296854,-435.340148,31.656,-1728.115232861,-1738.710094817,-1748.785379321,-1605.793648473 +gdb_83929,CN1C2COCC12C=O,2.60388,1.46562,1.22561,2.5697,73.31,-0.2353,-0.0314,0.2039,1076.9148,0.147329,-439.064359,-439.056002,-439.055057,-439.097265,30.971,-1737.1024167591,-1747.856038492,-1757.931322996,-1614.617680031 +gdb_25028,c1c([nH]c(=O)o1)N2CC2,5.13055,1.04288,0.9066,5.6458,68.42,-0.2052,0.0323,0.2375,1226.5652,0.113633,-453.960045,-453.952453,-453.951509,-453.992565,28.342,-1523.382891503,-1531.95027188,-1540.247195878,-1420.4042720401 +gdb_35250,C#CC1NC1C1COC1,3.19211,1.02255,0.86358,1.9099,78.28,-0.2452,0.0304,0.2756,1342.558,0.146981,-401.856024,-401.84722,-401.846276,-401.891102,31.865,-1743.046182007,-1753.5199347261,-1763.595846739,-1622.180418499 +gdb_45644,O=C1CC=C2C3CC3C12,3.04313,1.6474,1.25072,2.6259,78.53,-0.2293,-0.0147,0.2146,1005.3972,0.136791,-384.658562,-384.651542,-384.650598,-384.69005,28.168,-1768.0837911071,-1778.7890946471,-1788.272010655,-1651.958858094 +gdb_83200,OC1C2OCC(=N)OC12,2.9904,1.50112,1.3121,2.9635,66.11,-0.2419,0.0116,0.2535,995.402,0.125103,-474.991051,-474.983526,-474.982582,-475.023391,28.907,-1554.7677541381,-1564.265730362,-1573.155650365,-1445.042785416 +gdb_20438,c1nc2n(n1)CCO2,5.02972,2.27456,1.60177,4.1923,58.01,-0.2369,0.0197,0.2566,737.3829,0.099903,-394.795657,-394.789885,-394.788941,-394.825906,20.969,-1312.147674378,-1320.079388138,-1327.190947635,-1223.50449802 +gdb_108707,CCC1=CC(=O)C(=N)N1,3.40032,1.10784,0.88867,5.2273,80.34,-0.228,-0.0738,0.1542,1304.9909,0.13642,-418.061654,-418.052875,-418.051931,-418.095738,31.929,-1723.476686333,-1733.076946524,-1742.5598625321,-1608.364552846 +gdb_9935,CC1C(O)C1(O)C#C,3.23321,1.54099,1.41362,1.5453,68.57,-0.233,0.0185,0.2514,956.7258,0.12717,-383.681767,-383.672873,-383.671929,-383.714674,32.895,-1549.817335637,-1558.456879549,-1567.347427061,-1443.453932628 +gdb_114403,CCC1OC2C1CC2=O,3.26687,1.09063,1.06276,3.6246,75.91,-0.2334,-0.0331,0.2004,1241.951,0.158201,-423.010149,-423.001588,-423.000644,-423.043951,31.967,-1851.6893252131,-1863.2041153631,-1873.873023381,-1723.389462582 +gdb_107766,OCC12CC3C(C1)N3C2,3.50946,1.38155,1.3311,2.8665,76.66,-0.2298,0.0692,0.299,1039.705,0.173973,-403.140431,-403.133009,-403.132064,-403.172104,30.256,-1921.171514256,-1934.2895899011,-1945.550866415,-1784.7981208311 +gdb_114396,CCC1CC2C1NC2=O,3.2352,1.06141,1.04559,3.8109,79.09,-0.2415,0.0308,0.2723,1272.331,0.171749,-403.162536,-403.153957,-403.153013,-403.196108,32.58,-1935.0426007011,-1947.4346484331,-1958.696552456,-1799.8608468671 +gdb_36586,C#CCCC1(CO1)C#N,3.04074,0.92394,0.77167,3.5255,75.63,-0.2719,-0.0028,0.2691,1440.4793,0.121726,-400.702277,-400.693059,-400.692114,-400.737098,32.871,-1646.911175698,-1655.3480342031,-1664.237326697,-1539.2551041491 +gdb_35062,N#CC1C2CCOCC12,2.38069,1.55726,1.49064,5.1291,75.43,-0.2597,0.0288,0.2886,1006.2036,0.15037,-401.95532,-401.947688,-401.946744,-401.987566,29.377,-1805.355315671,-1816.5645089381,-1826.640420951,-1682.7124466751 +gdb_18529,COCC1CC2OC12,5.52869,1.12786,1.06709,1.0705,68.29,-0.2495,0.0892,0.3387,1150.9238,0.152829,-384.883858,-384.875834,-384.87489,-384.916872,28.977,-1676.288637042,-1687.251219272,-1697.327758794,-1556.6214157241 +gdb_9553,CCC1(O)CCC1C,2.70833,1.57324,1.4454,1.2939,77.8,-0.2503,0.0725,0.3228,1054.777,0.198774,-350.206106,-350.196717,-350.195773,-350.239395,35.71,-2014.492770209,-2028.153641139,-2040.602164681,-1868.512213994 +gdb_118355,CCOC(C=O)C1CC1,2.202,1.05413,0.76187,1.8788,80.9,-0.2391,-0.0277,0.2114,1549.0337,0.179246,-424.212919,-424.202505,-424.201561,-424.249804,36.373,-1978.5867052291,-1990.71582669,-2002.5707267181,-1838.850491073 +gdb_127652,Cn1c(ccn1)OC=O,3.45907,1.16031,0.89482,1.1227,70.07,-0.2479,-0.021,0.2269,1226.8176,0.112699,-453.97899,-453.970592,-453.969648,-454.013386,28.827,-1535.271049508,-1543.332657631,-1551.629581629,-1433.469636929 +gdb_32890,CCCc1cn(cn1)C,5.46192,0.74654,0.69585,3.6026,87.22,-0.2124,0.0357,0.2481,1711.4186,0.183391,-383.320884,-383.311212,-383.310268,-383.356423,34.531,-2022.136457338,-2034.7311904771,-2046.586090505,-1881.4514495741 +gdb_9531,COC1(C)CCC1=O,2.77891,1.89979,1.55038,1.9997,68.43,-0.2236,-0.0252,0.1983,923.1063,0.151222,-384.939464,-384.930688,-384.929744,-384.972676,31.794,-1711.181902496,-1721.672597958,-1731.74913748,-1591.6389279601 +gdb_104962,COC1(CC1)C(=O)C#C,2.20844,1.59379,1.07392,2.4154,76.72,-0.2517,-0.0604,0.1913,1141.1181,0.132326,-421.776814,-421.767361,-421.766417,-421.811227,34.288,-1705.6121326121,-1714.790079246,-1724.272995254,-1591.066639752 +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_8787,CNC(=O)C(=O)C#C,4.63734,1.33551,1.04373,0.9805,63.8,-0.2521,-0.0913,0.1609,1063.0539,0.09316,-398.603161,-398.594499,-398.593555,-398.63705,29.186,-1352.229811753,-1358.348652012,-1365.460211509,-1266.230958321 +gdb_47748,C1CC12COCOC2=O,2.58908,1.75879,1.17904,3.5308,68.54,-0.269,0.0049,0.2739,1032.6545,0.137412,-458.985758,-458.978178,-458.977234,-459.018164,28.86,-1700.050520345,-1710.4031638271,-1719.886079835,-1583.98959325 +gdb_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_97676,C1CC(C1)(C#CCO)O,3.08398,0.78492,0.72304,0.9417,81.24,-0.2518,0.0267,0.2784,1634.8245,0.157324,-422.975386,-422.965386,-422.964441,-423.011647,35.83,-1829.8752298461,-1840.4870345451,-1851.155315054,-1703.118411846 +gdb_56776,OC(C#C)C12CC1CO2,3.02291,1.26504,1.1344,1.949,73.96,-0.2462,0.0365,0.2828,1130.5668,0.133948,-421.735487,-421.726885,-421.725941,-421.768896,32.528,-1679.679068169,-1689.3910249621,-1698.87394097,-1564.503556273 +gdb_91900,CC1=CC(O)CC2OC12,2.34674,1.53403,1.01291,0.9776,77.15,-0.2392,-0.0015,0.2377,1188.3941,0.159232,-423.018927,-423.01044,-423.009496,-423.051929,32.676,-1857.1975992151,-1868.7588250311,-1879.4277330491,-1728.395729384 +gdb_9191,COC(=N)NCC#N,4.71439,1.0784,1.02604,3.4973,62.99,-0.2537,0.0119,0.2656,1159.557,0.118566,-395.992822,-395.98408,-395.983136,-396.027082,29.842,-1435.527866449,-1443.372983967,-1451.670535474,-1336.030666918 +gdb_58453,CC(O)C1(C)CC(=O)N1,2.66213,1.23614,1.05878,3.8726,75.43,-0.2515,0.0236,0.2751,1220.6442,0.169188,-440.316379,-440.306842,-440.305898,-440.350365,36.522,-1894.9046150251,-1906.6948816261,-1917.956785649,-1759.7266262451 +gdb_81512,CN1C2CC1C2(N)C#N,3.19544,1.44974,1.13586,2.4493,78.0,-0.2185,0.0179,0.2364,1084.3559,0.147147,-398.04412,-398.035336,-398.034392,-398.077899,32.951,-1700.2030050321,-1710.688680422,-1720.764592435,-1578.161917167 +gdb_87732,CC1OC11CC(C)C=C1,3.28813,1.11197,0.94628,1.8472,85.94,-0.2377,0.0113,0.249,1333.2381,0.181775,-387.096933,-387.087888,-387.086943,-387.130985,34.556,-2042.480299118,-2055.469107909,-2067.323380428,-1901.222375637 +gdb_66644,CC12C3C1C1CCC3C21,3.84039,1.50753,1.38059,0.2546,85.1,-0.2253,0.0959,0.3212,1031.8996,0.18549,-349.927406,-349.920238,-349.919293,-349.958553,29.971,-2072.7764336381,-2086.9437043311,-2098.79797685,-1929.9516201841 +gdb_103588,COC1(C)OC(=O)C=C1,2.92946,1.30603,1.16774,3.9864,70.68,-0.2701,-0.0494,0.2207,1118.7042,0.134327,-459.007936,-458.999287,-458.998343,-459.041262,31.977,-1713.967414947,-1723.649251308,-1733.132167316,-1598.483796132 +gdb_128459,COC(=O)n1ncnn1,4.79332,1.16463,0.94257,1.9117,62.19,-0.2986,-0.07,0.2286,1158.5496,0.089633,-486.06551,-486.05773,-486.056786,-486.098986,26.12,-1292.3547855,-1299.025833679,-1306.1367656671,-1202.730812575 +gdb_38151,C1CC2C=CC3OC23C1,2.96214,1.78355,1.2885,1.9716,78.69,-0.2436,0.0027,0.2463,1003.5766,0.16195,-385.894957,-385.887994,-385.88705,-385.926166,28.734,-1916.081161248,-1928.5993382891,-1939.268246307,-1786.4101914521 +gdb_103565,CCC1(C)NC(=O)C1O,2.36414,1.2109,1.13636,2.9956,75.69,-0.2486,0.021,0.2696,1230.0921,0.16862,-440.311963,-440.301779,-440.300835,-440.347043,37.12,-1892.133535281,-1903.5178035591,-1914.7797075821,-1757.642041347 +gdb_84874,CC1(C)CCC=CC1O,2.1163,1.66691,1.20468,1.6577,86.08,-0.2413,0.0149,0.2563,1156.8373,0.206025,-388.313852,-388.304537,-388.303592,-388.346847,37.388,-2178.2563039751,-2192.8527908241,-2205.893055353,-2022.9641417091 +gdb_102948,COC(COC=N)C#N,2.22213,1.10875,0.94602,6.0128,71.53,-0.2706,0.0069,0.2776,1323.3881,0.133761,-455.130467,-455.120518,-455.119574,-455.166572,33.529,-1629.9816103871,-1638.847057539,-1648.329973547,-1515.881648917 +gdb_90067,CC1CC23CC(O2)C13O,2.56903,1.75198,1.48712,2.0302,76.55,-0.2157,0.0624,0.278,984.4268,0.157504,-422.896016,-422.88797,-422.887025,-422.927804,32.645,-1780.069840516,-1791.9077978011,-1802.57607831,-1650.5061747591 +gdb_124784,CC(O)C1=NC=CN=N1,3.5973,1.2758,1.01617,3.6305,73.21,-0.2487,-0.0839,0.1648,1148.5982,0.12472,-434.076944,-434.068887,-434.067943,-434.110313,29.553,-1584.4671275991,-1593.631269035,-1602.521189038,-1475.2836991441 +gdb_11472,CCC1OCC(C)O1,5.07022,1.23448,1.07127,1.11,71.84,-0.2489,0.0905,0.3394,1173.0262,0.176501,-386.157697,-386.14888,-386.147936,-386.191701,31.629,-1847.782454179,-1860.02452726,-1871.287058792,-1715.365504999 +gdb_88604,CC1OC1C1C(C)N1C,2.76515,1.20308,1.0876,1.3528,82.76,-0.214,0.0829,0.2968,1260.2093,0.191941,-404.294772,-404.284682,-404.283738,-404.330151,37.044,-2017.6792609111,-2030.900248032,-2043.348144065,-1870.260454068 +gdb_25983,c1c([nH]cn1)NC(=O)N,5.20955,1.02018,0.85374,4.8446,70.57,-0.1975,0.0206,0.2181,1264.5701,0.115534,-450.204418,-450.196461,-450.195516,-450.23733,29.745,-1515.854038521,-1524.191750604,-1532.488047093,-1412.76121242 +gdb_68823,CC12CC1(C)C1(CC1)C2,2.62932,1.40705,1.19886,0.3913,90.8,-0.2293,0.0872,0.3165,1191.2053,0.204712,-351.126242,-351.116945,-351.116001,-351.159488,36.786,-2197.205193248,-2211.8136027681,-2224.854494806,-2042.3265594131 +gdb_127031,CCOc1nc([nH]n1)C,6.39828,0.82388,0.73999,2.8957,75.82,-0.2253,0.022,0.2472,1554.4515,0.147945,-435.304448,-435.295145,-435.294201,-435.33993,32.398,-1726.885315221,-1737.044685931,-1747.120597944,-1605.6568515111 +gdb_113548,CCC1NC11COC1C,3.16182,0.96657,0.89053,1.9874,83.01,-0.2406,0.0685,0.3091,1447.1451,0.193048,-404.3119,-404.302143,-404.301199,-404.346846,36.005,-2028.427235063,-2041.8571826811,-2054.305078714,-1880.7367168231 +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_43291,O=C1C=CC2C(C#C)N12,2.41597,1.78009,1.48672,4.209,73.42,-0.2514,-0.0615,0.19,926.0642,0.100639,-399.515662,-399.508377,-399.507433,-399.547469,27.911,-1530.1512035771,-1538.023931491,-1545.727859484,-1433.9747816741 +gdb_122334,C1COC(=N1)CCCO,4.95205,0.66382,0.6269,1.1233,77.5,-0.2397,0.0304,0.2701,1803.7397,0.171249,-440.301479,-440.291784,-440.29084,-440.33778,33.491,-1885.554730925,-1897.245851104,-1908.507755127,-1751.82942548 +gdb_53741,CC(=O)C#CC1CCC1,4.82874,0.62768,0.58885,3.6634,89.54,-0.2505,-0.0443,0.2062,1918.3346,0.157706,-385.874903,-385.865161,-385.864217,-385.912232,33.979,-1903.4970957621,-1914.271425292,-1924.94033331,-1777.666481046 +gdb_49147,C1CC12C=C(CO2)C=O,4.85724,0.98164,0.87839,3.4359,83.02,-0.2268,-0.0633,0.1635,1303.7767,0.134957,-421.82746,-421.819309,-421.818365,-421.860738,30.246,-1737.392953426,-1747.387916778,-1756.870832786,-1622.1352378511 +gdb_105105,CCC1(CO1)C1CCO1,3.15012,1.18143,0.98379,2.0212,78.07,-0.2437,0.0774,0.3212,1285.6678,0.181643,-424.189359,-424.18007,-424.179126,-424.224112,34.084,-1963.8025931891,-1976.637662275,-1988.492562303,-1822.728529845 +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_64264,CC1(O)CCC2CC1C2,2.50583,1.52028,1.44542,1.3014,84.01,-0.2551,0.0736,0.3287,1079.8277,0.207714,-388.29519,-388.286834,-388.285889,-388.327288,34.815,-2166.545731017,-2181.743998997,-2194.784263526,-2010.690693178 +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_124320,CC(=O)Cn1nnnn1,4.86037,0.99754,0.98824,6.7222,63.76,-0.2842,-0.0473,0.2369,1208.1816,0.099345,-466.146793,-466.138448,-466.137503,-466.182107,27.715,-1331.089661052,-1338.29471939,-1345.998019874,-1235.881485536 +gdb_61101,CC(CC#N)(C#N)C#N,2.39837,1.25167,1.03839,3.1603,70.2,-0.3495,-0.0343,0.3151,1157.3369,0.099416,-395.759801,-395.750565,-395.74962,-395.794074,31.971,-1522.475513489,-1529.123343835,-1536.826644319,-1427.4863386141 +gdb_101307,CCC(O)C1NC1C=O,3.14179,0.89288,0.75739,4.3499,77.35,-0.2463,-0.0216,0.2246,1533.4771,0.168469,-440.265147,-440.254928,-440.253984,-440.301316,36.345,-1862.7560739371,-1874.1183794,-1885.380283423,-1728.947937304 +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_36219,N#CCC1=NC2CC2O1,3.98523,1.11304,1.03642,3.8424,69.26,-0.2593,-0.0086,0.2507,1156.2074,0.113723,-416.816974,-416.809534,-416.80859,-416.849807,27.577,-1570.280404127,-1578.943793381,-1587.240717379,-1467.754218653 +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_114795,COC1CC2CC=CC12,3.46342,1.2012,1.06021,1.058,83.98,-0.2326,0.0288,0.2614,1226.9459,0.18371,-387.082304,-387.074,-387.073056,-387.115442,32.032,-2033.3004699571,-2046.754262917,-2058.609162945,-1891.46900325 +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_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_77486,CC12NC(C)(C1O)C2=O,1.9842,1.921,1.19576,1.4188,73.55,-0.2359,-0.0054,0.2304,1081.3137,0.14594,-439.045891,-439.036837,-439.035893,-439.07919,33.863,-1725.513580547,-1735.829828507,-1745.90574052,-1603.275454856 +gdb_34706,C#CC1C2C3C1N=CN23,4.52009,1.39704,1.24782,1.4228,74.3,-0.2441,-0.0182,0.2259,978.2226,0.113696,-379.585349,-379.578661,-379.577717,-379.616322,26.847,-1561.6094847651,-1570.7453882961,-1579.042312294,-1458.1721562231 +gdb_101825,COC(C)CCC(C)O,3.00049,0.68572,0.5843,1.8873,86.71,-0.2488,0.0759,0.3247,1992.742,0.225257,-426.627262,-426.615333,-426.614388,-426.665302,42.513,-2237.905426988,-2252.6380832901,-2266.864339829,-2072.1520621831 +gdb_79904,OC1C2C3OCOC2C13,4.0778,1.43076,1.24338,1.7404,66.86,-0.2468,0.0705,0.3173,995.601,0.138065,-458.901498,-458.894757,-458.893812,-458.932316,27.594,-1647.1766120051,-1658.055735538,-1667.538024037,-1530.1192006181 +gdb_4327,c1c(=O)[nH]cnc1O,4.19008,1.89842,1.30649,3.922,59.66,-0.2346,-0.0396,0.195,838.593,0.0869,-414.741254,-414.73518,-414.734236,-414.771472,23.252,-1290.2802407461,-1297.133894044,-1303.652457536,-1208.3551757421 +gdb_73399,CC12CCC3C1COC23,2.58827,1.97007,1.47489,1.5898,80.87,-0.2275,0.0898,0.3173,978.4917,0.185511,-387.089532,-387.082277,-387.081332,-387.120632,30.382,-2037.8361050091,-2051.9481549101,-2063.802427429,-1894.7257749601 +gdb_72779,CC12CNC1=NCC2=O,2.43851,1.79315,1.36837,2.1812,73.83,-0.2333,-0.0292,0.2041,984.8486,0.136886,-418.000165,-417.992311,-417.991367,-418.032381,29.955,-1684.891785432,-1695.072491448,-1704.555407456,-1568.607465133 +gdb_59037,CC(O)C1=CCNC1=O,2.78194,1.337,1.08491,4.7894,75.06,-0.2536,-0.03,0.2236,1162.6995,0.148232,-439.140389,-439.131697,-439.130753,-439.173846,32.591,-1784.8119260291,-1795.3553322471,-1805.43124426,-1662.6729467601 +gdb_52562,CC#CC(=O)CCC#C,4.07767,0.60893,0.53502,3.5602,86.35,-0.2546,-0.0506,0.204,2005.6121,0.131395,-384.653171,-384.642435,-384.641491,-384.693182,35.861,-1764.700890088,-1773.074370184,-1782.557286192,-1653.924216282 +gdb_39746,C1CC11C2C3COC1C23,3.15413,1.68798,1.49033,1.597,78.18,-0.2345,0.0912,0.3257,958.3241,0.161346,-385.842741,-385.835877,-385.834933,-385.873729,28.625,-1883.3151513041,-1895.8954517361,-1906.564359754,-1753.5055020191 +gdb_72169,CC12OC3CC1CCC23,2.36168,2.03997,1.65343,1.6843,79.92,-0.2326,0.0818,0.3145,952.1809,0.185479,-387.09378,-387.086572,-387.085628,-387.124856,30.408,-2040.501763241,-2054.643306065,-2066.498206093,-1897.376372976 +gdb_46159,C#CC1OCC(=O)CO1,4.74497,1.05456,0.89134,1.9868,67.99,-0.2451,-0.038,0.2071,1226.6526,0.110562,-457.724763,-457.716584,-457.71564,-457.757954,30.036,-1536.6164288041,-1544.816088907,-1553.113012905,-1434.419058046 +gdb_5796,c1cn(cn1)C2CC2,6.0691,1.45408,1.2947,4.015,70.21,-0.2193,0.0296,0.249,947.0728,0.133074,-342.79899,-342.792204,-342.79126,-342.831949,25.456,-1599.176566068,-1609.1388989521,-1618.029446464,-1492.741627033 +gdb_38134,C1C2C=CC3COC3C12,2.75604,1.86324,1.35074,1.4806,79.87,-0.2304,0.0177,0.2481,983.7645,0.162477,-385.870584,-385.863578,-385.862633,-385.902152,28.392,-1900.7868843911,-1913.2780785451,-1923.946359054,-1771.3411903261 +gdb_88105,CC1CC11CCC=CC1,3.21367,1.19694,1.02982,0.2296,91.02,-0.2345,0.0341,0.2686,1278.4652,0.207343,-351.167561,-351.158824,-351.15788,-351.200552,34.802,-2223.133237619,-2238.0930521791,-2251.133944217,-2068.0945889891 +gdb_74241,NC1=[NH+][C-](C#N)C(=N)N1,2.88108,1.31735,0.90512,11.8653,80.5,-0.16,-0.0103,0.1497,1191.8951,0.102266,-429.057315,-429.048798,-429.047854,-429.090348,31.55,-1411.617263513,-1418.715017812,-1426.418945805,-1315.23376364 +gdb_108754,CC1NC(=O)C=C1CO,2.35486,1.30325,0.88043,5.9295,75.94,-0.2359,-0.0192,0.2167,1294.3429,0.147019,-439.131812,-439.122445,-439.121501,-439.166632,33.649,-1779.4297813361,-1789.549618979,-1799.625530992,-1658.146096834 +gdb_61935,OC(CCC#N)C1CO1,3.86498,0.70999,0.62975,4.5285,73.2,-0.2771,0.0359,0.313,1703.8859,0.145888,-439.07203,-439.062371,-439.061427,-439.107763,33.871,-1741.916038298,-1751.852643313,-1761.928555326,-1621.2052695131 +gdb_23120,C1CC(=NO)C(=C1)CO,1.87529,1.67329,0.89891,0.7287,79.98,-0.2135,-0.0181,0.1954,1258.8878,0.147083,-439.057152,-439.047996,-439.047051,-439.09152,33.463,-1732.5799593961,-1742.8322014381,-1752.907485942,-1611.0126408261 +gdb_81919,CC1C2CC2C(=O)C1O,2.41556,1.66793,1.25196,2.0476,75.15,-0.2327,-0.0207,0.212,1060.1562,0.159751,-423.044035,-423.035628,-423.034684,-423.076753,32.614,-1872.9530951871,-1884.5645217231,-1895.2334297411,-1743.9730128001 +gdb_104046,CC1(CO)CC2COC12,3.37165,1.19073,1.08463,2.2585,77.99,-0.2398,0.0687,0.3085,1197.2561,0.182017,-424.186559,-424.177558,-424.176613,-424.22008,34.297,-1962.0455679891,-1975.061359667,-1986.915632186,-1820.198413557 +gdb_103569,CCC1(C)OC(=O)C1C,2.31776,1.23991,1.12363,4.2532,78.48,-0.2637,0.0158,0.2795,1254.1797,0.180511,-424.275437,-424.265485,-424.264541,-424.310092,36.707,-2017.8173128911,-2030.23634351,-2042.0912435381,-1876.681753665 +gdb_64377,CC1(O)COCC11CN1,2.1018,1.83755,1.35833,2.9488,73.96,-0.243,0.0572,0.3002,1040.7641,0.170749,-440.259401,-440.250458,-440.249514,-440.292747,34.248,-1859.1504072231,-1871.31341417,-1882.575318193,-1723.570812683 +gdb_88061,CC1OC11CCC1C=O,2.40249,1.25983,0.99332,3.5078,77.23,-0.2488,-0.0289,0.2199,1258.5723,0.156756,-423.010312,-423.001139,-423.000195,-423.045041,33.272,-1851.7916091801,-1862.9223638221,-1873.59127184,-1724.0734473921 +gdb_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_99138,CN1CC1CC(=O)CO,3.58209,0.80883,0.774,3.3018,76.23,-0.2325,-0.0283,0.2042,1549.239,0.168246,-440.262099,-440.252077,-440.251133,-440.299191,35.631,-1860.843426505,-1872.329351241,-1883.591255264,-1727.614480679 +gdb_53661,CC#CCCC1(C)CO1,4.66113,0.59374,0.5682,1.8033,88.42,-0.2414,0.0615,0.3029,2024.1003,0.179333,-387.055948,-387.045086,-387.044142,-387.094048,37.714,-2016.7618427531,-2028.6104676911,-2040.465367719,-1878.0440757041 +gdb_127205,CN1C(=N)ON=NC1=N,2.41093,2.03803,1.1132,0.5462,69.89,-0.2598,-0.0965,0.1633,1003.908,0.100472,-466.144208,-466.136018,-466.135074,-466.17838,28.934,-1329.467550287,-1336.76987252,-1344.473800513,-1233.542759493 +gdb_46853,N=C1NCC2CN2C1=O,2.69224,1.82609,1.19727,6.4157,72.1,-0.2417,-0.0362,0.2056,1001.0319,0.12667,-434.064909,-434.057493,-434.056549,-434.096766,28.636,-1576.915056784,-1586.481431489,-1595.371351492,-1466.782834721 +gdb_17413,OC1CC11CC2CN12,4.13547,1.65151,1.60755,1.1059,68.39,-0.2301,0.0723,0.3024,871.4391,0.142112,-363.788698,-363.781505,-363.780561,-363.81982,28.216,-1604.6465620211,-1615.2420514861,-1624.725595003,-1490.425491314 +gdb_41472,C1CC23COCC2CC13,3.09307,1.58575,1.31093,1.463,81.3,-0.2454,0.0839,0.3293,1044.8333,0.185288,-387.071326,-387.063959,-387.063015,-387.103059,30.021,-2026.411676155,-2040.4534450481,-2052.308345076,-1883.698559303 +gdb_78223,CC1C2C1C(C)(C)C2O,2.23429,1.46859,1.20266,1.068,85.56,-0.2374,0.066,0.3034,1194.4466,0.203906,-388.262229,-388.252326,-388.251382,-388.295923,38.62,-2145.8624068681,-2160.0899184251,-2173.130810463,-1991.0088733931 +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_35730,C#CC1CC2(CC2)CO1,2.77245,1.35625,1.15251,1.7095,80.14,-0.2498,0.0403,0.2902,1138.3617,0.158876,-385.842041,-385.833503,-385.832559,-385.875897,32.595,-1882.8758950041,-1894.4057453701,-1905.074653388,-1754.8659415311 +gdb_97935,CCC#CCC1CC1O,4.55833,0.55693,0.5482,1.4793,88.63,-0.2362,0.0652,0.3013,2115.5471,0.180478,-387.049418,-387.038816,-387.037872,-387.087857,37.532,-2012.6642089831,-2024.6759862611,-2036.530886289,-1874.1591674851 +gdb_52406,N=COCCCC1CO1,8.07298,0.46992,0.45998,4.442,79.62,-0.2609,0.0228,0.2836,2319.8652,0.169174,-440.256133,-440.245956,-440.245012,-440.293912,34.368,-1857.099707811,-1868.488368652,-1879.750272675,-1724.301860668 +gdb_47523,O=C1COCC2CC1C2,2.50949,1.77724,1.28714,3.2306,74.79,-0.2309,-0.0168,0.2142,1017.9799,0.161599,-423.030367,-423.022991,-423.022047,-423.062143,29.486,-1864.3763021751,-1876.63469049,-1887.303598508,-1734.80510631 +gdb_112750,COC1CC(C)C11CN1,2.47459,1.27351,0.96623,1.9567,83.38,-0.2388,0.0756,0.3144,1321.4289,0.193297,-404.304188,-404.294519,-404.293575,-404.338791,35.976,-2023.5878856551,-2037.073054065,-2049.520950098,-1875.6821318281 +gdb_31605,CCc1cc(cn1C)O,2.81707,1.16332,0.88576,1.9281,83.85,-0.1773,0.0447,0.222,1352.9224,0.170325,-403.18378,-403.173868,-403.172923,-403.218836,35.96,-1948.3734018971,-1959.9289801321,-1971.190256646,-1814.1228714191 +gdb_7668,CC1(C)CC2CCC12,3.47504,1.73245,1.54359,0.0915,81.24,-0.2596,0.0811,0.3407,967.0788,0.200673,-313.052814,-313.044688,-313.043744,-313.084904,32.422,-2054.976513344,-2069.4305556501,-2081.879079192,-1908.49959751 +gdb_83526,OC1C2CCC1N1CC21,2.76816,1.73608,1.57509,1.0948,76.36,-0.2223,0.0631,0.2853,951.9152,0.174655,-403.124158,-403.117071,-403.116127,-403.15507,30.02,-1910.9600602991,-1924.288351459,-1935.550255482,-1774.1091325251 +gdb_90845,OC1CN2C3C4CC13C24,3.127,1.89294,1.45235,1.5403,75.08,-0.2144,0.0682,0.2826,918.8201,0.14944,-401.831927,-401.825244,-401.8243,-401.862653,27.936,-1727.925097634,-1739.729796942,-1749.805708955,-1604.3284149581 +gdb_53978,CC(=O)C(C)(O)CC=O,2.93449,1.1028,1.01109,0.8415,72.0,-0.2445,-0.0416,0.203,1254.5455,0.154202,-460.198777,-460.188405,-460.187461,-460.234438,37.235,-1833.3792401021,-1843.756983944,-1854.425891962,-1705.98989303 +gdb_84647,OC1C=CC2CN2C1=O,2.84335,1.75734,1.19967,3.687,70.44,-0.2517,-0.0109,0.2408,996.0157,0.125576,-437.891768,-437.884501,-437.883557,-437.923335,28.6,-1629.1426308541,-1638.803131909,-1647.693051912,-1519.188621347 +gdb_71901,CC12CN3CC(O1)C23C,2.36001,1.87363,1.62135,1.0625,78.22,-0.208,0.0689,0.2769,976.3273,0.170548,-403.093299,-403.085197,-403.084253,-403.125251,32.273,-1891.595760068,-1904.2871295931,-1915.549033616,-1755.397441654 +gdb_88304,CC1NC1C(=O)CC#C,2.52415,1.10105,0.96361,3.3897,79.09,-0.2405,-0.0266,0.2139,1309.6124,0.144931,-401.904125,-401.894474,-401.89353,-401.939615,34.841,-1773.229992416,-1783.172245012,-1793.248157025,-1652.622762616 +gdb_101275,CCC(C)N1CC1C#N,2.54044,1.13196,0.9451,3.1446,84.04,-0.2545,0.0137,0.2682,1343.1662,0.181227,-383.26173,-383.251776,-383.250831,-383.296648,36.495,-1985.016789952,-1997.4345655531,-2009.288838072,-1843.942099099 +gdb_63923,CC1(O)CC2OC3C2C13,2.96963,1.58163,1.54693,0.7639,73.1,-0.2294,0.0788,0.3083,962.5087,0.159376,-422.991958,-422.984333,-422.983389,-423.023483,31.349,-1840.2743089941,-1852.376447568,-1863.045355586,-1710.54560837 +gdb_39952,C1CC11CC2(CO2)C=C1,4.15664,1.12601,1.02418,1.9643,83.87,-0.226,0.0099,0.2359,1214.44,0.159413,-385.86911,-385.861246,-385.860302,-385.902392,31.126,-1899.861936125,-1911.8147275571,-1922.483635575,-1771.4917924861 +gdb_51776,O=CCC1COC1C=O,2.52348,1.08541,0.82721,2.2233,69.2,-0.2553,-0.0452,0.2101,1345.3055,0.132777,-458.950206,-458.940914,-458.93997,-458.986451,31.286,-1677.7413203771,-1687.019668451,-1696.502584459,-1564.0894003331 +gdb_75627,OC1C(=O)C(O)C11CO1,2.07295,1.83385,1.12874,1.0195,61.55,-0.2492,-0.0556,0.1936,1043.437,0.109251,-494.857156,-494.848183,-494.847239,-494.891064,31.751,-1483.0183750781,-1490.719165526,-1499.016089524,-1381.014904601 +gdb_76854,CC1C(C)C2C3OC3C12,2.31382,1.79591,1.52852,1.6672,80.6,-0.2478,0.0724,0.3202,1012.6626,0.182523,-387.030081,-387.02187,-387.020926,-387.062225,32.897,-2000.5300674501,-2014.0422187471,-2025.897118775,-1858.0748567971 +gdb_123233,COCCCCNC=O,5.85779,0.4394,0.42894,3.9384,82.07,-0.2502,0.0323,0.2825,2534.2214,0.192506,-441.502783,-441.491574,-441.49063,-441.541997,37.589,-2011.5321827471,-2024.0503597881,-2036.498255821,-1866.263849247 +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_19519,COC1C2OC=NC12,3.86467,1.95517,1.82277,1.3761,60.41,-0.2373,0.0158,0.2531,783.0043,0.119651,-399.770707,-399.763892,-399.762948,-399.80184,25.135,-1457.0238147531,-1466.078769623,-1474.37632113,-1355.924584745 +gdb_108204,COC12CCC(CC1)O2,2.95386,1.50256,1.31716,1.4482,76.83,-0.2521,0.0777,0.3298,1074.2836,0.184666,-424.241894,-424.233797,-424.232853,-424.274541,31.852,-1996.7687785041,-2010.3518383181,-2022.206738346,-1854.3731812061 +gdb_22025,c1c[nH]nc(c1=NO)N,2.67092,1.57386,0.99097,1.7136,78.01,-0.1745,-0.0072,0.1673,1109.866,0.114653,-450.099015,-450.090987,-450.090043,-450.131159,31.187,-1449.712707394,-1458.005866338,-1466.302790336,-1346.137954381 +gdb_81695,CC1C2CC1CC=CC2,2.52051,1.54918,1.26194,0.1507,90.28,-0.2337,0.0372,0.2709,1138.0731,0.208586,-351.166169,-351.158076,-351.157132,-351.198165,33.266,-2222.2597450911,-2237.6236754471,-2250.664567485,-2066.5967250061 +gdb_39939,C1NC11C=CCC2NC12,2.92917,1.58982,1.21509,2.3615,81.99,-0.2252,0.0247,0.2499,1061.62,0.162352,-382.030358,-382.022998,-382.022054,-382.062105,29.919,-1840.171397518,-1852.439825977,-1863.108733995,-1710.477837398 +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_57451,CC(C)(C)C1CC2CN12,2.75373,1.25911,1.16035,1.4762,88.03,-0.2258,0.0739,0.2997,1234.4907,0.216742,-368.370401,-368.360822,-368.359878,-368.404068,37.89,-2201.4703719211,-2216.7897491381,-2230.423637181,-2039.8623315701 +gdb_66998,CC12C3CC(NC1=O)C23,2.53093,2.02039,1.39517,3.7392,75.13,-0.2334,0.0256,0.259,959.0066,0.149767,-401.966911,-401.959603,-401.958658,-401.99829,29.502,-1812.62877249,-1824.0412786731,-1834.116563177,-1689.4418531911 +gdb_17307,CC12C(O)C1C1NC21,2.8341,2.42058,1.74305,3.5258,67.64,-0.2118,0.0671,0.2789,815.2211,0.142279,-363.772276,-363.765263,-363.764319,-363.802938,28.301,-1594.341609223,-1605.050050308,-1614.533593825,-1479.831884376 +gdb_109746,CN1C(CO)C1C(C)=O,2.62981,1.082,0.99322,2.0117,77.64,-0.2301,-0.0289,0.2012,1318.9614,0.168106,-440.262148,-440.251794,-440.25085,-440.297825,36.878,-1860.8741744461,-1872.151766194,-1883.413670217,-1726.757303385 +gdb_11074,CC1C2(C)CCC12C,2.12153,2.04794,1.79126,0.2303,82.84,-0.2318,0.0873,0.3192,977.3663,0.199373,-313.059015,-313.050025,-313.049081,-313.091589,34.547,-2058.867696653,-2072.7795711831,-2085.228094725,-1912.694495175 +gdb_28424,Cc1ccc(nc1C)C,2.96395,1.34746,0.94248,1.5936,91.06,-0.2323,-0.0103,0.222,1285.9354,0.170683,-366.098595,-366.08928,-366.088336,-366.132837,34.308,-2031.594900495,-2043.5257291121,-2054.787633135,-1897.0896013631 +gdb_124176,CC#Cc1c(con1)N,3.55937,0.99047,0.77932,4.1991,80.89,-0.2152,-0.0244,0.1908,1413.863,0.112221,-416.774738,-416.765858,-416.764914,-416.809702,31.282,-1543.7769340031,-1551.536710297,-1559.833634295,-1442.5879702081 +gdb_118497,CCOC(CC)C1CN1,1.68676,1.24113,0.76504,1.6842,86.57,-0.2438,0.0771,0.321,1584.8049,0.215762,-405.52082,-405.509929,-405.508985,-405.557516,39.019,-2159.1837954291,-2173.679253329,-2187.313141372,-1999.220456167 +gdb_33388,C#CC(C#C)(C#N)C#N,1.53485,1.50729,1.5042,4.3011,70.72,-0.3113,-0.0238,0.2875,1053.4504,0.062033,-377.183477,-377.174472,-377.173527,-377.217265,31.451,-1310.116427745,-1314.2441819471,-1320.168494416,-1235.1874605821 +gdb_52300,O=COCC1OCC1=O,4.33968,0.85721,0.74949,3.2713,63.88,-0.2761,-0.0536,0.2224,1416.8803,0.109978,-494.905141,-494.89644,-494.895496,-494.940171,29.542,-1513.1293944431,-1521.000867339,-1529.297791337,-1411.829989064 +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_34243,N#CC12NC3CC1NC23,3.35942,1.61073,1.38769,5.0999,73.2,-0.2429,0.0076,0.2506,937.633,0.128146,-396.875868,-396.869445,-396.868501,-396.906607,26.287,-1594.965980678,-1605.156099329,-1614.046019332,-1484.388227225 +gdb_49431,O=CC1N2C3CC=C1C23,3.25279,1.65265,1.37451,2.0168,75.21,-0.2195,-0.0461,0.1733,940.6232,0.123674,-400.624618,-400.61754,-400.616596,-400.656235,27.55,-1598.179454267,-1607.9591820321,-1616.849102035,-1488.512843882 +gdb_76002,CC1(C#C)C(O)C1C#N,2.68563,1.19354,1.07636,3.3677,77.72,-0.2628,0.0005,0.2633,1171.9593,0.121148,-400.713068,-400.703459,-400.702514,-400.74724,34.803,-1653.6826253171,-1661.8741278031,-1670.763420297,-1545.619300427 +gdb_122810,CCC(=O)CCCCO,6.95754,0.46114,0.43947,1.0983,83.59,-0.2417,-0.0066,0.235,2490.8955,0.20234,-425.452246,-425.440519,-425.439574,-425.491473,39.881,-2128.4239317581,-2141.50623939,-2154.546503919,-1976.786381908 +gdb_90851,OC1CC2C3C=CC1C23,2.96019,1.79165,1.47133,1.5264,77.78,-0.2209,0.019,0.2398,943.8037,0.162325,-385.889495,-385.882574,-385.88163,-385.920387,29.202,-1912.6537070901,-1925.198239509,-1935.867147527,-1782.7838169411 +gdb_105503,C1C(CO1)(CO)C(=O)N,1.99753,1.69452,1.10127,5.013,67.93,-0.2405,0.0271,0.2676,1120.0306,0.147424,-476.224659,-476.21547,-476.214525,-476.259196,33.598,-1701.016256696,-1711.247163432,-1721.322447936,-1579.298963475 +gdb_45472,O=C1NC2CCC2C=C1,3.42206,1.41397,1.14301,4.2469,78.34,-0.2383,-0.0307,0.2076,1080.2223,0.150872,-401.988042,-401.98072,-401.979776,-402.019919,29.067,-1825.888665169,-1837.292386226,-1847.368298239,-1703.014245352 +gdb_11907,OC1CC2(CO2)C=C1,4.85659,1.47212,1.28695,1.3992,67.06,-0.2539,-0.0032,0.2507,947.6306,0.130566,-383.725265,-383.718068,-383.717124,-383.757234,27.529,-1577.112722119,-1586.817148804,-1595.707696316,-1470.160715668 +gdb_133227,Cn1ccc(=O)c(n1)F,3.08994,1.44071,0.9887,6.5461,70.37,-0.2311,-0.0425,0.1886,1107.3272,0.101017,-477.994801,-477.987064,-477.98612,-478.027801,27.965,-1448.6327644051,-1456.220603233,-1463.9245312261,-1352.728053899 +gdb_69299,OC12CC1C(C#C)C2=O,3.06965,1.35141,1.06323,3.0992,72.78,-0.2349,-0.0202,0.2148,1101.8115,0.109882,-420.571469,-420.562995,-420.562051,-420.604522,31.723,-1577.098916921,-1585.114089378,-1593.411013376,-1475.0709735931 +gdb_98613,OCC(=O)C1C2CC1C2,4.29704,0.98147,0.90476,3.0925,76.94,-0.2601,-0.0301,0.2299,1324.6978,0.159328,-422.984344,-422.976113,-422.975169,-423.018155,31.156,-1835.4964554681,-1847.218323588,-1857.887231606,-1707.202240418 +gdb_130601,c1conc(c1=O)C#N,3.08002,1.56513,1.03778,5.9834,66.52,-0.2796,-0.1057,0.1739,1018.1255,0.066113,-451.536713,-451.529765,-451.528821,-451.568493,25.14,-1258.4234913431,-1263.84077654,-1269.765716518,-1181.7224387641 +gdb_8805,CNC(=O)C(=O)NC,4.98298,1.20249,0.98071,0.0001,65.02,-0.239,-0.0256,0.2134,1177.6819,0.130404,-417.131003,-417.121791,-417.120847,-417.165579,30.829,-1534.1660061591,-1542.604747191,-1551.495294703,-1428.233701833 +gdb_74105,CC1=CC(=O)C2CN2C1,2.45323,1.63746,1.09133,3.8812,80.56,-0.2314,-0.0481,0.1834,1121.1258,0.148479,-401.959895,-401.951951,-401.951007,-401.992293,30.595,-1808.2261693461,-1819.239579805,-1829.315491818,-1685.678681718 +gdb_6784,CC(=O)OCCOC,5.12176,0.88062,0.79647,2.5875,66.44,-0.2601,0.0197,0.2798,1453.8538,0.150715,-422.102771,-422.092958,-422.092014,-422.139335,32.308,-1676.9826619961,-1686.822003116,-1696.898542638,-1559.287073956 +gdb_94990,CC1OCC2C3CC1N23,2.85951,1.76578,1.36823,0.6549,77.64,-0.2293,0.0853,0.3146,1003.4483,0.173397,-403.112713,-403.1053,-403.104356,-403.144168,30.084,-1903.7782197941,-1916.90194302,-1928.163847043,-1767.268029407 +gdb_86892,OC1CC(CC1O)C#N,3.21126,1.08654,0.92004,2.9508,72.18,-0.2747,0.0322,0.3069,1259.537,0.147923,-439.103182,-439.094177,-439.093233,-439.137373,33.236,-1761.4641986661,-1771.8111945671,-1781.88710658,-1639.7858110031 +gdb_14049,C1CC2(C1)COCO2,4.55335,1.61482,1.51361,1.136,67.34,-0.247,0.0844,0.3314,902.4504,0.155162,-384.930212,-384.923067,-384.922123,-384.962,27.043,-1705.376189228,-1716.8903518691,-1726.966891391,-1584.939641876 +gdb_25110,N=C1OC=NC(=N)C=C1,3.65941,1.35979,0.9914,1.8543,78.7,-0.2716,-0.0778,0.1938,1104.3975,0.10313,-432.884683,-432.877373,-432.876429,-432.917501,26.926,-1464.164239664,-1472.020024835,-1479.723952828,-1368.006015522 +gdb_15608,CN=C1CN=CN1C,3.21394,1.94982,1.24169,1.2984,73.07,-0.2147,0.0,0.2146,973.035,0.142372,-360.065321,-360.056806,-360.055861,-360.099523,29.08,-1617.354874289,-1627.120169347,-1636.603085355,-1504.706341136 +gdb_14662,CCC#CC#CCC,11.84941,0.53927,0.52246,0.0001,97.53,-0.2243,0.0004,0.2247,2162.8841,0.152067,-310.639513,-310.629692,-310.628747,-310.675309,33.581,-1796.3116559631,-1806.147859538,-1816.223771551,-1678.9022120271 +gdb_34108,N#CC12COC3C(N1)C23,3.54868,1.54942,1.33472,3.6144,68.1,-0.2387,0.0053,0.244,938.1531,0.114926,-416.763401,-416.756787,-416.755843,-416.794361,26.24,-1536.66286447,-1545.844576158,-1554.141500156,-1432.961354639 +gdb_82330,OC1C2NC2CC11CO1,2.63816,1.72002,1.26763,3.377,70.17,-0.2395,0.0605,0.3,1010.0091,0.149122,-439.043508,-439.035969,-439.035025,-439.075566,30.101,-1724.0182266,-1735.285150695,-1745.361062708,-1601.00136224 +gdb_103320,COC1(C)C2NC1C2=O,3.15632,1.42795,1.12999,1.7377,73.41,-0.2425,-0.0016,0.2409,1093.3515,0.145905,-439.009618,-439.000947,-439.000003,-439.043129,32.621,-1702.75194659,-1713.3085304971,-1723.38444251,-1580.6468528071 +gdb_87506,OC1CC11C2OC1C2O,3.04291,1.37995,1.12769,1.5851,69.11,-0.2397,0.0575,0.2973,1087.0465,0.134017,-458.848519,-458.840328,-458.839384,-458.881093,31.643,-1613.9318126941,-1623.901048177,-1633.383964185,-1497.976307111 +gdb_75670,NC1C(=O)N2CC12C#N,2.98032,1.33549,1.13498,3.473,67.89,-0.271,-0.0456,0.2255,1062.0461,0.100888,-432.84302,-432.834904,-432.83396,-432.875926,29.421,-1438.020332197,-1445.370345114,-1453.074273107,-1341.917328847 +gdb_110088,OCC1C(C=O)C1C#N,2.0975,1.24565,0.96124,3.0847,70.89,-0.2693,-0.0471,0.2221,1240.1926,0.122778,-437.884724,-437.875535,-437.874591,-437.919591,32.174,-1624.7224574581,-1633.176886215,-1642.066806218,-1516.839227651 +gdb_30441,CN=C1OC(C)=CN=C1,3.51892,1.21371,0.91272,1.3997,85.03,-0.2173,-0.0662,0.1511,1272.2895,0.135243,-418.028251,-418.019442,-418.018498,-418.062466,31.389,-1702.5160032061,-1712.097438127,-1721.580354135,-1587.486073398 +gdb_119161,CCCC1(CO1)C1CN1,3.33517,0.93451,0.81274,2.1454,81.9,-0.2428,0.0845,0.3273,1509.802,0.19363,-404.304885,-404.295185,-404.29424,-404.33997,35.814,-2024.0252594281,-2037.4909750591,-2049.938243583,-1876.4219649391 +gdb_91845,CN1CC2OC2(C1)C#N,3.80555,1.20685,1.10349,3.8181,73.65,-0.2277,-0.0002,0.2275,1125.6678,0.136413,-417.99178,-417.983677,-417.982733,-418.024459,30.267,-1679.630122467,-1689.654578742,-1699.13749475,-1563.636338835 +gdb_29421,c1c(coc1NC=N)N,3.78443,1.06726,0.83337,1.806,77.98,-0.1754,0.0119,0.1872,1318.551,0.125849,-434.087813,-434.079349,-434.078405,-434.120995,31.758,-1591.28752292,-1600.196268193,-1609.086188196,-1481.986750282 +gdb_5543,Cc1c([nH]cn1)OC,3.17332,1.97187,1.31177,3.4962,67.37,-0.2066,0.0391,0.2457,934.7172,0.130749,-379.950248,-379.942033,-379.941089,-379.983569,28.778,-1557.416469627,-1566.481464641,-1575.372012153,-1450.9526651781 +gdb_46312,O=C1OCC11NCC=C1,3.28719,1.32017,1.23066,4.9441,70.73,-0.2259,-0.0053,0.2206,1054.8708,0.125485,-437.90208,-437.894547,-437.893603,-437.934371,28.367,-1635.6135036621,-1645.107087323,-1653.997007326,-1526.113810671 +gdb_38594,C1C2C3OC4CN(C13)C24,3.2066,2.20648,1.87916,0.7121,73.22,-0.2036,0.0909,0.2945,805.063,0.152459,-401.906388,-401.900917,-401.899973,-401.935826,24.648,-1774.6500452831,-1787.215285499,-1797.291197512,-1650.2451310151 +gdb_115647,COC1CCC11CCC1,2.38163,1.38329,1.05255,1.0112,86.41,-0.2436,0.0859,0.3295,1267.833,0.205587,-388.262151,-388.252858,-388.251913,-388.296405,35.214,-2145.8134611661,-2160.423753213,-2173.464017742,-1991.311332731 +gdb_37449,C1NC2COC1C1NC21,2.53943,1.9536,1.91777,2.4125,72.56,-0.2159,0.0705,0.2863,869.8392,0.164822,-419.172066,-419.165567,-419.164622,-419.202506,27.68,-1792.418590127,-1805.226676326,-1815.894956835,-1661.648852072 +gdb_30295,OC1CCC2=C1N=CO2,3.04371,1.61235,1.15353,1.301,69.9,-0.2348,0.0,0.2347,1027.5736,0.126994,-437.914076,-437.906836,-437.905891,-437.946099,27.495,-1643.1411016261,-1652.818545424,-1661.707837918,-1533.4732362231 +gdb_80707,OC1C2NC(C=O)C12O,2.15162,1.59701,1.38512,3.0469,64.91,-0.2414,-0.0261,0.2153,1007.2266,0.122285,-474.961282,-474.952745,-474.9518,-474.994621,31.79,-1536.087438717,-1544.9503758331,-1553.839668327,-1426.989351486 +gdb_23755,c1cc(c(nc1)F)F,3.32771,2.33054,1.37063,3.0354,55.2,-0.2587,-0.0367,0.2221,782.4336,0.072751,-446.706029,-446.700271,-446.699327,-446.736051,21.749,-1223.660747761,-1229.824768668,-1235.750336155,-1148.7807263 +gdb_39702,C1CC11C2C3C4C3C1C24,4.19511,1.52388,1.4848,0.1474,82.18,-0.237,0.0957,0.3328,957.3583,0.161184,-348.659455,-348.653036,-348.652092,-348.689892,27.847,-1904.977389493,-1917.8375589391,-1928.506466957,-1775.078006421 +gdb_107134,CCC12OC1C1(C)OC21,3.81095,1.1167,1.07297,3.2706,75.54,-0.2427,0.0509,0.2936,1234.5812,0.156015,-422.945434,-422.936536,-422.935592,-422.97897,33.642,-1811.080080278,-1822.383399895,-1833.052307913,-1682.613300253 +gdb_65943,CC1(OCC11CC1)C#C,2.20935,1.52622,1.33705,1.8219,81.23,-0.2498,0.0262,0.2761,1093.5588,0.15651,-385.822656,-385.813529,-385.812585,-385.856256,34.83,-1870.711633039,-1881.871880604,-1892.540788622,-1742.541037262 +gdb_115114,COC1CC=CCC=C1,3.03113,1.14356,0.89537,1.1856,86.84,-0.2357,0.0199,0.2556,1354.6444,0.18291,-387.084944,-387.075898,-387.074954,-387.119401,33.857,-2034.9570937171,-2047.945274999,-2059.800175027,-1893.953311381 +gdb_118021,COCC(O)C(C)C#N,3.5671,0.81247,0.68999,6.165,77.01,-0.2774,0.0398,0.3172,1629.3511,0.168532,-440.287785,-440.277116,-440.276172,-440.324073,37.326,-1876.9616226791,-1888.041549092,-1899.303453115,-1743.228159617 +gdb_81270,CC1C2NC(C2O)C1=O,2.64863,1.48104,1.25248,2.4055,71.82,-0.23,-0.0215,0.2084,1060.7963,0.148914,-439.07238,-439.06453,-439.063585,-439.104526,30.808,-1742.1356664481,-1753.207435244,-1763.282719748,-1619.1740228801 +gdb_59420,CC(C)C1CC11CCC1,3.30752,0.97124,0.88063,0.1452,93.63,-0.2504,0.0848,0.3352,1487.3864,0.228538,-352.338048,-352.328109,-352.327164,-352.372928,38.277,-2329.7727445881,-2345.7553988181,-2359.981655357,-2162.5484986871 +gdb_9011,CC#CCC(O)C#C,6.80992,0.824,0.75989,1.1489,76.37,-0.2444,0.0287,0.2731,1469.6658,0.126636,-346.539988,-346.530136,-346.529192,-346.576199,33.519,-1597.525589889,-1605.5646076881,-1614.4551552,-1493.491500288 +gdb_117161,CCCC(=O)N(C)CC,3.35595,0.78034,0.67942,3.2392,88.04,-0.2309,0.0378,0.2687,1791.8871,0.215212,-405.591136,-405.579452,-405.578508,-405.629528,40.464,-2203.3077182731,-2217.3055615361,-2230.939449579,-2044.408634275 +gdb_84008,CC1C2CCOCC12O,2.07817,1.62908,1.39547,0.7146,77.87,-0.2361,0.076,0.3121,1084.0153,0.183435,-424.216165,-424.207513,-424.206569,-424.248757,34.224,-1980.6235994431,-1993.8583917621,-2005.71329179,-1838.1934891501 +gdb_105665,OCC1(OCC1O)C#N,2.02376,1.45309,1.22715,4.545,65.39,-0.2711,-0.0056,0.2655,1097.657,0.122889,-474.997203,-474.988152,-474.987208,-475.031294,32.443,-1558.6281895061,-1567.168586996,-1576.058506999,-1450.001989043 +gdb_102571,CCC(CO)N1CC1C,1.77602,1.3764,0.93874,2.6671,86.07,-0.2348,0.081,0.3158,1397.6605,0.216291,-405.518961,-405.508449,-405.507505,-405.554448,39.258,-2158.017256198,-2172.750540009,-2186.384428052,-1997.295258555 +gdb_50119,O=CC1CC2(CN12)C#N,5.05078,1.0136,0.96589,2.8121,71.39,-0.2727,-0.0566,0.2161,1183.9788,0.112009,-416.775174,-416.767161,-416.766217,-416.808488,28.864,-1544.0505279271,-1552.354354524,-1560.651278522,-1441.8261742821 +gdb_85029,CC1OC(=O)N(C)C1=O,2.35639,1.74593,1.07393,1.4841,66.47,-0.274,-0.0175,0.2565,1092.8605,0.12413,-475.122006,-475.113281,-475.112337,-475.155992,30.556,-1636.9431952331,-1645.688160657,-1654.57808066,-1528.251106325 +gdb_8874,COC(C)C(=O)C=O,3.33753,1.36406,1.14064,1.8566,62.72,-0.2501,-0.0974,0.1527,1076.0729,0.126239,-420.877794,-420.868432,-420.867488,-420.912577,31.345,-1536.1501896171,-1544.4954318081,-1553.38597932,-1430.70796982 +gdb_123111,CC(=O)CCCCOC,6.73203,0.4459,0.42479,1.5527,84.61,-0.2433,-0.0087,0.2346,2574.5084,0.201823,-425.444433,-425.43269,-425.431746,-425.483804,39.39,-2123.5212039411,-2136.5934714291,-2149.634363467,-1971.974015387 +gdb_108284,CCC12COC1C(=O)C2,2.88384,1.27944,1.03688,3.9425,75.47,-0.2337,-0.0345,0.1991,1201.3574,0.15789,-423.007993,-422.999318,-422.998373,-423.041645,32.354,-1850.3364158091,-1861.7796699331,-1872.4479504421,-1721.942426828 +gdb_10611,CCC1(CO)CN1C,2.12464,1.86088,1.31997,1.9857,75.04,-0.2292,0.0824,0.3116,1070.9826,0.187387,-366.231104,-366.221568,-366.220624,-366.265274,34.928,-1881.5750688471,-1894.254515701,-1906.110043238,-1742.524722028 +gdb_125577,CC1=NNC(=N)C(N)=C1,3.20243,1.37406,0.96756,1.5269,84.03,-0.189,-0.02,0.169,1188.1072,0.13803,-414.221969,-414.213564,-414.212619,-414.254566,32.531,-1663.200681829,-1673.035002877,-1682.517291376,-1546.795252293 +gdb_12577,CC1=C(C(=O)OC1)C,3.10803,2.0447,1.26224,4.9768,68.66,-0.2624,-0.03,0.2324,943.3596,0.129806,-383.809397,-383.801304,-383.800359,-383.842098,28.666,-1629.906309307,-1639.0484879281,-1647.938407931,-1523.4136394441 +gdb_116854,COC(=N)C#CCCO,6.83531,0.49556,0.46609,1.8449,82.18,-0.2543,-0.0173,0.237,2287.2829,0.145504,-439.054711,-439.04409,-439.043146,-439.092367,35.709,-1731.048209927,-1740.3811512841,-1750.457063297,-1611.544140949 +gdb_101159,CC(CO)N1C(C)C1C,2.28146,1.20175,0.96538,3.0264,86.16,-0.2268,0.0705,0.2973,1370.3006,0.215507,-405.522144,-405.511345,-405.510401,-405.557629,40.132,-2160.0146173451,-2174.567806073,-2188.201694116,-1999.2913646841 +gdb_22732,ON=C1CC2(CO2)C1O,3.21864,1.16071,0.94591,2.2425,69.81,-0.255,-0.0117,0.2434,1213.5186,0.121852,-474.932084,-474.923458,-474.922514,-474.965574,32.041,-1517.765430935,-1526.57251975,-1535.462439753,-1408.762097563 +gdb_37225,C1OCC2C3NC3C2=C1,3.61368,1.48632,1.2088,2.2316,78.63,-0.2265,0.0123,0.2388,1034.304,0.150167,-401.883471,-401.876537,-401.875592,-401.914616,28.213,-1760.26942153,-1771.9166160791,-1781.991900583,-1636.9356651251 +gdb_46543,C1CC2(C1)CCC(=O)C2,3.385,1.15258,1.04423,2.8894,81.92,-0.234,-0.0128,0.2212,1231.3365,0.183418,-387.119654,-387.111423,-387.110479,-387.152718,32.392,-2056.7379311071,-2070.2375322241,-2082.092432252,-1914.860028734 +gdb_49347,N=CN1C(=O)COC1=O,2.36412,1.87036,1.05118,2.9772,62.11,-0.2811,-0.0448,0.2363,1034.286,0.090002,-489.957256,-489.949701,-489.948756,-489.989935,26.686,-1385.299536053,-1392.112401266,-1399.222705745,-1295.535628621 +gdb_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_39271,C1C2OCC3CCC12O3,2.47243,2.22322,1.54924,2.0453,73.97,-0.2334,0.072,0.3054,914.63,0.162159,-423.000621,-422.993879,-422.992935,-423.031405,28.335,-1845.7104194611,-1858.366648482,-1869.0355565,-1715.516734668 +gdb_11422,CCC1OCC(=O)O1,4.26773,1.45048,1.14043,2.9162,61.49,-0.2722,0.0042,0.2764,1034.0803,0.130212,-420.924611,-420.916892,-420.915947,-420.957205,27.551,-1565.5282784701,-1574.904517948,-1583.794437951,-1458.712441472 +gdb_91881,CC1CC2OC2C(=O)N1,2.40655,1.63428,1.06194,4.7088,72.34,-0.2431,0.0021,0.2453,1129.8534,0.148995,-439.110067,-439.102039,-439.101094,-439.142757,30.747,-1765.7845981311,-1776.744670325,-1786.819954829,-1643.1643194591 +gdb_44315,O=C1CN2C3C4NC13C24,3.33603,1.94983,1.44728,2.4867,68.88,-0.216,-0.0206,0.1954,863.6721,0.114353,-416.675848,-416.669844,-416.6689,-416.706092,24.852,-1481.722568993,-1491.287061171,-1499.583985169,-1377.5717627181 +gdb_115357,OCC1OCC(O)C1O,2.46977,1.3384,1.06261,2.6708,66.68,-0.2548,0.0572,0.312,1172.6089,0.159708,-497.289104,-497.280295,-497.27935,-497.322919,33.512,-1753.3843927821,-1764.742305682,-1775.410586191,-1624.5806404241 +gdb_38421,C1C2CC3(CCO3)CN12,3.68355,1.3143,1.30073,2.2247,77.65,-0.2207,0.0762,0.2969,1072.513,0.172943,-403.11453,-403.106967,-403.106023,-403.146758,30.06,-1904.9184036471,-1917.9480005231,-1929.209904546,-1768.8932777171 +gdb_63127,CC1(C)C2OCC12C=O,2.27324,1.54851,1.14926,3.0073,77.91,-0.2435,-0.0271,0.2165,1131.4345,0.15718,-422.998398,-422.989422,-422.988477,-423.031673,33.747,-1844.3154669541,-1855.569840869,-1866.238121378,-1715.68490708 +gdb_108017,OCC12NC3C4C1N4C23,3.79704,1.51791,1.36926,1.9487,69.83,-0.2192,0.0592,0.2784,957.5287,0.137578,-417.891693,-417.88472,-417.883776,-417.923067,27.852,-1616.824629184,-1627.558170629,-1637.041086637,-1500.011946307 +gdb_100363,CC(CO)(CC=O)C#N,2.58781,1.04821,0.89907,2.3154,72.74,-0.2653,-0.0401,0.2252,1327.1968,0.144366,-439.104431,-439.094146,-439.093202,-439.140239,35.919,-1762.247957407,-1771.7917417881,-1781.867653801,-1641.584251797 +gdb_28646,C#Cc1ccc(cc1)N,5.6287,0.98545,0.83921,2.7133,94.24,-0.1972,-0.0098,0.1874,1314.2761,0.125676,-363.653576,-363.645621,-363.644677,-363.685645,31.512,-1753.026712652,-1762.2567425331,-1771.146662536,-1643.899760007 +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_28950,Cc1cccn1CC=O,3.08503,1.16978,0.92368,1.1101,79.92,-0.2045,-0.0389,0.1655,1261.009,0.146793,-401.993007,-401.984036,-401.983092,-402.027947,32.173,-1829.004247354,-1839.3732060701,-1849.449118083,-1708.051887604 +gdb_132091,Cc1c(cnc(=O)o1)F,3.02652,1.44884,0.98579,4.7922,65.64,-0.254,-0.085,0.169,1083.2354,0.087483,-497.899223,-497.891524,-497.89058,-497.931991,27.723,-1400.9276476981,-1407.6507791241,-1414.761711112,-1311.614919237 +gdb_32901,Cc1cnc(o1)CCO,6.03409,0.76203,0.6852,1.0199,75.82,-0.2258,0.0119,0.2377,1619.4577,0.14711,-439.126001,-439.116659,-439.115714,-439.161845,32.597,-1775.783326537,-1785.9188519051,-1795.994136409,-1655.1422112511 +gdb_55131,[NH3+]C12CC1CC2C([O-])=O,2.51186,1.53842,1.15957,5.8232,71.75,-0.2331,0.0235,0.2566,1084.6614,0.148529,-439.087739,-439.079482,-439.078538,-439.120704,31.907,-1751.7735771791,-1762.5899498121,-1772.665861825,-1629.3258634821 +gdb_127601,CN1N=CC(N)=NC1=N,3.32211,1.45622,1.01919,4.1325,79.35,-0.2079,-0.0473,0.1606,1121.0729,0.126409,-430.270026,-430.261834,-430.26089,-430.302611,30.951,-1544.752710498,-1553.83151071,-1562.721430713,-1434.717124821 +gdb_18200,N#CC1CCC2CN12,4.21313,1.75159,1.43102,4.5661,67.89,-0.2537,0.0241,0.2778,873.7271,0.133128,-342.781334,-342.774617,-342.773673,-342.812244,25.824,-1588.097267164,-1598.102898169,-1606.993445681,-1480.376562188 +gdb_5271,c1ccn(c1)CCO,6.4378,1.08328,1.00293,1.9919,70.52,-0.2021,0.0444,0.2465,1162.0691,0.143449,-363.886813,-363.878886,-363.877942,-363.919929,28.704,-1666.214607556,-1676.3495054151,-1685.833048932,-1553.2447897951 +gdb_46413,O=C1CCC1OCC#N,4.01246,0.86177,0.74953,5.1616,71.01,-0.2493,-0.0456,0.2037,1456.5699,0.122405,-437.884225,-437.875373,-437.874429,-437.919102,30.859,-1624.4093304671,-1633.0752297571,-1641.96514976,-1516.53237575 +gdb_33740,N#CC12CC(N1)C1NC21,3.32265,1.55092,1.31302,5.0346,73.3,-0.2385,0.0077,0.2462,967.615,0.127295,-396.85803,-396.851433,-396.850489,-396.888901,27.035,-1583.772475136,-1593.853407221,-1602.743327224,-1473.277552871 +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_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_50403,O=CC1CC(=O)C=CN1,2.68754,1.38543,1.18258,4.2086,72.93,-0.2267,-0.044,0.1827,1071.4824,0.125025,-437.927737,-437.919825,-437.91888,-437.960677,29.403,-1651.7135020751,-1660.9692598251,-1669.858552319,-1542.621062425 +gdb_4492,Cc1cc(c([nH]1)O)N,3.67844,1.67946,1.16741,1.1412,69.19,-0.164,0.0547,0.2188,1002.9606,0.130441,-379.950357,-379.941679,-379.940735,-379.983116,31.595,-1557.484868108,-1566.2593264551,-1575.149873967,-1450.668403601 +gdb_128612,COC1=CON=CC1=N,2.68541,1.55261,0.99003,1.9221,74.69,-0.2238,-0.0526,0.1712,1128.5563,0.112896,-453.899408,-453.891644,-453.8907,-453.931908,28.845,-1485.33262827,-1493.792077099,-1502.089001097,-1382.3414586271 +gdb_99088,CNC(=O)CC(O)C=O,3.69127,0.83922,0.70856,1.7097,71.77,-0.2445,-0.0509,0.1936,1546.5684,0.145415,-476.263917,-476.253786,-476.252842,-476.300351,34.828,-1725.651005018,-1735.290798276,-1745.366710289,-1605.12409637 +gdb_37372,C1OCC2OC1C1NC21,3.03751,1.83832,1.62369,1.871,69.88,-0.2349,0.0771,0.312,889.3702,0.15145,-439.054867,-439.048484,-439.04754,-439.085268,26.89,-1731.1461013311,-1743.13842583,-1753.2143378431,-1607.089454558 +gdb_132444,c1cc(oc(=O)c1F)N,3.19431,1.39873,0.97337,6.0158,68.15,-0.2065,-0.0424,0.1641,1090.1572,0.088773,-497.90625,-497.898764,-497.897819,-497.938145,28.569,-1405.3371534411,-1412.1939442841,-1419.3042487631,-1315.4766096231 +gdb_1573,CCCC(O)CC,6.5984,1.09387,1.00053,1.3566,71.48,-0.2611,0.0722,0.3334,1244.8852,0.192945,-312.133269,-312.123814,-312.12287,-312.167204,33.722,-1872.634948124,-1885.365223207,-1897.221378253,-1736.1868811281 +gdb_37319,C1C2C3CC3N3CC3C12,2.31341,2.23599,1.47052,1.2974,80.55,-0.2138,0.072,0.2858,955.0373,0.174427,-365.955055,-365.948284,-365.94734,-365.985653,29.473,-1941.5222586351,-1955.0494701481,-1966.311374171,-1804.7303167071 +gdb_45175,O=C1CC2CC3C1CN23,2.84849,1.85027,1.60813,1.5725,74.12,-0.2261,-0.0166,0.2095,900.6624,0.150761,-401.925913,-401.919449,-401.918504,-401.956593,27.098,-1786.902158508,-1798.844282287,-1808.919566791,-1663.2766104181 +gdb_118714,OCCC1(O)C2CC1O2,3.55989,1.00989,0.9025,1.18,71.22,-0.252,0.0727,0.3247,1315.2633,0.158302,-460.081335,-460.072745,-460.071801,-460.114956,33.046,-1759.6833281241,-1771.179293004,-1781.848201022,-1631.0138626921 +gdb_108665,CCC1=C(C)CCC1C,1.75209,1.5116,0.98784,0.1657,96.36,-0.2154,0.0355,0.251,1384.2437,0.228444,-352.393037,-352.382475,-352.381531,-352.428815,39.236,-2364.278836989,-2379.8705531121,-2394.09743716,-2197.61809417 +gdb_126522,CCCc1cc(n[nH]1)C,5.21139,0.73832,0.69036,2.4242,87.0,-0.2265,0.0318,0.2583,1727.7088,0.183199,-383.313965,-383.304155,-383.303211,-383.349823,35.183,-2017.7947225671,-2030.3028594641,-2042.157759492,-1877.3098901741 +gdb_27638,Cc1cc(c(o1)C)C#N,3.06954,1.22945,0.88754,4.5675,80.55,-0.2313,-0.0209,0.2105,1268.8403,0.123859,-400.817969,-400.809201,-400.808257,-400.851628,31.278,-1719.508946926,-1728.228184481,-1737.118104484,-1611.1237099191 +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_121183,CCCN1CCC1C#N,2.75768,0.89979,0.72088,4.4012,84.88,-0.2376,0.0159,0.2535,1614.5355,0.182386,-383.265714,-383.256006,-383.255062,-383.301084,34.88,-1987.516785808,-2000.0889286231,-2011.943828651,-1846.725729023 +gdb_87639,CC1CC11CC(=O)N1C,2.88648,1.20119,0.99363,3.7669,81.85,-0.2254,0.0397,0.265,1270.5637,0.16957,-403.161484,-403.151994,-403.151049,-403.195845,34.763,-1934.382461233,-1946.2028482661,-1957.46412478,-1799.6958120001 +gdb_5046,N=C1C=NC=CN=C1,3.65536,2.2534,1.4828,1.237,73.21,-0.2435,-0.0776,0.166,798.1031,0.09764,-357.639733,-357.633436,-357.632492,-357.67034,23.535,-1350.979813825,-1358.582712869,-1365.694272366,-1262.817309361 +gdb_99828,COC(C)(C#N)C(C)=O,1.97431,1.37147,1.27325,3.3697,73.0,-0.2666,-0.0443,0.2223,1157.0918,0.14295,-439.104992,-439.094318,-439.093374,-439.141138,36.856,-1762.599989956,-1771.899673336,-1781.975585349,-1642.148382388 +gdb_32166,c1c(nc(cn1)N)CO,3.65568,1.15667,0.88407,2.8333,76.57,-0.2179,-0.0314,0.1865,1252.3927,0.125849,-434.114526,-434.106203,-434.105259,-434.14784,30.84,-1608.050170837,-1617.047394879,-1625.937314882,-1498.832229387 +gdb_92928,CC1CC=CC(O1)C=O,2.79726,1.25053,0.95586,2.6494,77.98,-0.236,-0.0285,0.2074,1254.457,0.157948,-423.045046,-423.036194,-423.03525,-423.079104,32.717,-1873.5875067861,-1884.9196918171,-1895.5885998351,-1745.448286459 +gdb_22689,CC(=NO)C#CC1CN1,4.87099,0.61518,0.57048,1.2094,89.58,-0.2221,-0.0317,0.1904,1907.8262,0.134089,-417.912268,-417.90242,-417.901476,-417.949081,34.101,-1629.735626859,-1638.665079929,-1648.147995937,-1516.335965433 +gdb_5855,COC(C)C(C)(C)C,2.73266,1.48296,1.26773,1.0237,81.63,-0.2478,0.0761,0.324,1149.1637,0.219728,-351.410329,-351.399491,-351.398546,-351.445386,39.917,-2142.301920802,-2156.830636679,-2170.464524722,-1984.059838727 +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_98618,CCC(=O)C1C2CCN12,4.04888,1.01668,0.93344,1.7595,80.81,-0.2369,-0.0226,0.2144,1343.778,0.170387,-403.120255,-403.111323,-403.110379,-403.154745,33.098,-1908.5108926721,-1920.6814297271,-1931.94333375,-1773.9051921 +gdb_104759,OCC1(CO)NC1C#C,2.94259,1.09488,0.91596,1.6381,75.11,-0.2552,0.0256,0.2808,1287.1379,0.146348,-439.012299,-439.00284,-439.001896,-439.046612,35.155,-1704.434298219,-1714.496405034,-1724.572317047,-1582.832466654 +gdb_81103,CC1C2OC1(C=O)C=C2,2.53194,1.7421,1.30138,4.042,73.14,-0.2484,-0.0356,0.2128,1005.1002,0.134258,-421.781665,-421.773738,-421.772794,-421.814084,30.446,-1708.656178771,-1718.791704139,-1728.274620147,-1592.859432965 +gdb_89024,CC1CN1CCC(N)=O,4.04297,0.70702,0.64445,2.2998,80.51,-0.2199,0.0352,0.2551,1767.7707,0.180881,-420.414349,-420.403685,-420.402741,-420.452064,37.333,-1944.1107332601,-1956.0823499621,-1967.93724999,-1804.5351614081 +gdb_80743,OC1C2CC(OC12)C#C,4.18268,1.14781,1.12587,1.5889,72.94,-0.2421,0.026,0.2681,1118.0437,0.135639,-421.765977,-421.757998,-421.757054,-421.798604,31.029,-1698.8118175791,-1708.9147124791,-1718.397628487,-1583.145593645 +gdb_82687,OC1C2CC3C2C13C#C,2.85777,1.57774,1.23396,1.9252,80.04,-0.2327,0.0419,0.2746,1033.3355,0.135454,-384.605125,-384.597317,-384.596373,-384.637061,31.1,-1734.551592674,-1744.762419122,-1754.24533513,-1618.7077836931 +gdb_77996,CC1N2C(C)CC12C#N,2.94038,1.26967,1.04854,4.9332,81.87,-0.2498,0.0022,0.252,1199.3812,0.159067,-382.043721,-382.034836,-382.033892,-382.076901,33.578,-1848.556800285,-1859.868277519,-1870.537185537,-1719.7624605621 +gdb_116519,C1COCC(CO1)CO,2.97908,1.11173,0.87014,2.8594,75.33,-0.2411,0.0689,0.31,1350.4016,0.183391,-461.340488,-461.331391,-461.330447,-461.374521,33.911,-1921.9615480871,-1934.916471392,-1946.7713714201,-1780.179654591 +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_10204,OCCC(CO)C#N,3.44296,1.06357,0.85231,2.4968,64.92,-0.2791,0.024,0.3031,1300.4996,0.140808,-401.002868,-400.993391,-400.992446,-401.037741,32.436,-1602.364311788,-1611.525943188,-1621.008859196,-1490.2410036681 +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_43882,O=C1CC2(CC3OC23)N1,4.92781,1.0856,1.03656,3.6971,69.38,-0.2515,0.0311,0.2826,1138.9585,0.123913,-437.861746,-437.854279,-437.853335,-437.894031,28.838,-1610.3035556561,-1619.8385549111,-1628.728474914,-1500.800097611 +gdb_109935,COC1C(O)CC1(C)C,2.16855,1.37507,1.06686,1.3241,81.97,-0.2394,0.0713,0.3107,1275.9054,0.20342,-425.411293,-425.400905,-425.399961,-425.446194,39.09,-2102.7255556811,-2116.648097864,-2129.688989902,-1948.373401897 +gdb_8623,C#CC(C=O)(C=O)O,2.35018,1.98225,1.51447,0.8666,58.08,-0.2636,-0.0713,0.1923,865.6789,0.078681,-418.442807,-418.434359,-418.433415,-418.476119,29.118,-1263.8771720621,-1269.241746503,-1275.7603099951,-1184.25381007 +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_125704,CC1=NOC(=N)C(=N)O1,3.08982,1.51291,1.02209,3.8906,70.16,-0.2642,-0.058,0.2062,1094.689,0.099743,-469.981792,-469.973749,-469.972805,-470.015302,29.01,-1388.425158382,-1395.820351947,-1403.52427994,-1292.445146796 +gdb_38841,C1C2OC3CC(CO3)C12,2.64474,1.99055,1.72519,2.5394,72.47,-0.2375,0.0786,0.3161,889.709,0.163207,-423.020488,-423.01401,-423.013066,-423.051015,27.645,-1858.1771407641,-1870.999032161,-1881.667940179,-1727.8221861581 +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_36225,N#CCC1=CCC2OC12,3.68132,1.0709,0.95815,3.4636,74.08,-0.2588,-0.017,0.2418,1225.2559,0.124861,-400.75105,-400.743352,-400.742408,-400.784023,28.704,-1677.5166721551,-1686.9073443401,-1695.797264343,-1568.700963974 +gdb_73799,CC1=C(C)C(C)(O)CC1,2.26826,1.4314,1.09492,1.4476,88.7,-0.2219,0.034,0.2559,1250.795,0.203636,-388.325093,-388.314683,-388.313739,-388.359686,39.386,-2185.310132644,-2199.2194971381,-2212.260389176,-2031.0207297601 +gdb_84564,OC1C=CC2C3OC1C23,2.97384,1.88091,1.43614,2.5584,72.0,-0.2284,0.0074,0.2359,915.9846,0.138082,-421.789332,-421.78265,-421.781706,-421.820101,27.836,-1713.4672902741,-1724.384064347,-1733.866980355,-1596.6351546181 +gdb_6334,CC(=O)CC(=O)CO,3.61013,1.23837,1.07064,2.2408,62.92,-0.2505,-0.042,0.2085,1121.2392,0.126439,-420.903644,-420.89425,-420.893306,-420.938959,31.753,-1552.3712972671,-1560.6964591701,-1569.587006682,-1447.262912258 +gdb_75250,CC1=NCC2(O1)CCC2,3.98324,1.13488,1.04011,1.5239,79.99,-0.2366,0.0332,0.2697,1238.884,0.171571,-403.172786,-403.164325,-403.163381,-403.206385,32.005,-1941.474567951,-1953.9406617451,-1965.202565768,-1806.30975686 +gdb_97941,OCC#CCC1CC1O,2.65114,0.96733,0.81459,2.8253,79.36,-0.2313,0.0194,0.2507,1459.5066,0.157397,-422.966132,-422.956051,-422.955106,-423.002805,35.912,-1824.0682615601,-1834.62923803,-1845.297518539,-1697.5699772681 +gdb_20408,C1CNc2c1n[nH]n2,4.8988,2.13188,1.52513,1.8443,63.06,-0.2049,0.0036,0.2085,777.7902,0.111965,-374.897228,-374.891167,-374.890223,-374.927264,23.221,-1363.613452522,-1372.252368925,-1379.956924427,-1268.099052614 +gdb_33055,COCc1c[nH]c(=O)o1,6.30637,0.80017,0.71648,4.5182,68.39,-0.2119,0.0281,0.2399,1517.1076,0.123668,-475.061872,-475.053065,-475.052121,-475.096466,30.69,-1599.2085690271,-1607.902078713,-1616.791998716,-1490.898005591 +gdb_2772,OC1COC1C=O,3.63293,2.98296,1.988,1.5786,49.87,-0.2547,-0.0524,0.2023,646.3751,0.100932,-381.565314,-381.558705,-381.557761,-381.596275,23.308,-1244.2568481591,-1251.663336886,-1258.775523892,-1158.914369141 +gdb_43265,N=C1C=CC2(CN12)C#N,3.95826,1.27907,1.14037,5.0029,75.33,-0.2632,-0.0677,0.1955,1047.442,0.10241,-395.721769,-395.714684,-395.71374,-395.753343,27.167,-1498.610091201,-1506.607693406,-1514.311621399,-1401.927269535 +gdb_11603,NC(=O)NCC1CN1,4.62554,1.23969,1.11176,4.079,65.2,-0.2314,0.0493,0.2806,1089.0987,0.143953,-397.19123,-397.182938,-397.181994,-397.224261,30.473,-1559.688052207,-1569.592654263,-1579.07619778,-1446.048682343 +gdb_83453,OC1C2COC12CC#C,3.03923,1.20513,1.05368,1.6045,72.88,-0.2376,0.0416,0.2792,1173.3152,0.134117,-421.739658,-421.731105,-421.730161,-421.773048,32.413,-1682.2964082081,-1692.0391129421,-1701.52202895,-1567.1089736411 +gdb_115780,OCC1CCC1OC=N,2.58975,0.99782,0.77995,1.9298,78.37,-0.2574,0.0246,0.282,1478.3913,0.170084,-440.262584,-440.252888,-440.251944,-440.298729,34.514,-1861.1477683701,-1872.83826104,-1884.100165063,-1727.3245715211 +gdb_20692,CC1=NC(=O)N=NO1,2.37484,1.25229,0.84794,2.5389,53.11,-0.2821,-0.0417,0.2404,1241.0018,0.066227,-430.821166,-430.810736,-430.809792,-430.862812,29.238,-1191.82156861,-1195.052612451,-1200.9781799381,-1123.445050425 +gdb_39300,C1C2OCC3OCC2C13,2.64689,2.04987,1.82079,1.876,72.89,-0.2361,0.0807,0.3168,866.9861,0.163754,-423.015991,-423.009761,-423.008817,-423.046236,26.731,-1855.355232791,-1868.33274642,-1879.001654438,-1724.8233206471 +gdb_129297,N=C1ON=CC=NC1=N,2.38486,1.95572,1.31099,3.9937,71.02,-0.2737,-0.1037,0.1699,938.1848,0.089307,-448.866112,-448.858725,-448.857781,-448.898855,26.771,-1303.906598681,-1310.824885406,-1317.935817394,-1214.078685331 +gdb_3950,c1c(onn1)CO,7.91049,1.94575,1.59197,3.1745,48.47,-0.2746,-0.0415,0.2331,703.8412,0.07826,-376.540686,-376.53454,-376.533596,-376.571056,21.361,-1068.270066582,-1074.189358979,-1080.115553975,-995.5675013511 +gdb_50172,O=CN1CC23CC(C2)C13,4.73026,1.13167,1.08139,4.0589,80.39,-0.2428,0.0219,0.2646,1146.0077,0.148711,-401.843489,-401.8363,-401.835356,-401.875338,28.513,-1735.180356692,-1746.6675364461,-1756.743448459,-1612.288366623 +gdb_79494,OC1C2C3CN2C13C#N,2.33131,1.91836,1.24693,3.2515,70.83,-0.2597,-0.006,0.2537,980.4212,0.113068,-416.710649,-416.703385,-416.70244,-416.742337,27.942,-1503.560509702,-1512.33434054,-1520.630637029,-1400.3158264231 +gdb_34292,N#CC12OCC(O1)C=C2,3.61132,1.56248,1.40008,5.3186,65.59,-0.2724,-0.0304,0.2421,915.2461,0.101982,-436.672749,-436.666169,-436.665224,-436.703606,26.094,-1492.0488570971,-1500.363351347,-1508.066651831,-1395.020277972 +gdb_64423,CC1(O)CCOC2CC12,2.41461,1.6235,1.28489,1.9671,77.7,-0.2374,0.0671,0.3045,1081.7108,0.182821,-424.217724,-424.209223,-424.208279,-424.2501,34.414,-1981.601885974,-1994.9314321521,-2006.78633218,-1839.036233737 +gdb_118776,CCCC1(C)OC1(C)C,2.82337,0.95909,0.81649,1.6188,89.91,-0.2519,0.0812,0.3331,1578.0135,0.225061,-389.497216,-389.485638,-389.484693,-389.533944,42.25,-2292.976244337,-2307.9297838071,-2322.156040346,-2126.6556113961 +gdb_4896,c1c([nH]c(=O)[nH]1)CO,6.64679,1.2472,1.05728,4.3879,60.02,-0.1883,0.0452,0.2335,1035.1903,0.107823,-415.907429,-415.899456,-415.898511,-415.941176,27.952,-1394.213928907,-1401.653048102,-1409.356976095,-1301.132381392 +gdb_88192,OC1CC11OCCC=C1,3.30428,1.2806,1.10697,2.603,79.21,-0.2257,0.016,0.2417,1150.7524,0.159656,-423.011764,-423.003621,-423.002677,-423.044274,32.151,-1852.7027522481,-1864.4798411601,-1875.148749178,-1723.592147989 +gdb_15472,O=C1CCOC1C#N,2.91732,2.09825,1.45884,4.3065,58.07,-0.2715,-0.0553,0.2162,838.1395,0.095641,-398.623173,-398.616146,-398.615201,-398.65504,24.936,-1364.7875218611,-1371.9323393351,-1379.043271323,-1277.519845231 +gdb_93242,CC1COC(=N)C(C)O1,2.6994,1.39968,0.97239,2.8274,77.65,-0.252,0.0184,0.2704,1240.1947,0.170715,-440.304709,-440.295611,-440.294667,-440.338584,34.044,-1887.581584995,-1899.647328047,-1910.90923207,-1752.333942716 +gdb_87303,CC1OC1(CC#C)C#C,2.18349,1.33403,0.95559,2.0765,80.85,-0.2597,0.0225,0.2823,1267.6067,0.131109,-384.600662,-384.590798,-384.589853,-384.635608,35.937,-1731.751020007,-1740.671687951,-1750.15397645,-1617.796013116 +gdb_37100,O1CC11C2CC2C11OC1,2.22761,2.04215,1.33195,3.3461,72.51,-0.2574,0.0624,0.3197,984.4723,0.135223,-421.743241,-421.735813,-421.734868,-421.77509,29.15,-1684.5447729551,-1694.993425314,-1704.475713813,-1568.3903470191 +gdb_2584,CCC1(CC1)C#N,2.99498,2.68506,1.70329,4.0838,64.99,-0.2842,0.0365,0.3207,783.5522,0.136606,-288.652757,-288.645259,-288.644315,-288.684211,27.292,-1559.866264763,-1569.3818112391,-1578.27298626,-1455.236669121 +gdb_130739,c1c2c([nH]n1)oc(=O)o2,5.5196,1.37079,1.09808,2.7423,57.19,-0.2413,-0.0041,0.2372,964.5842,0.068611,-488.706636,-488.700579,-488.699634,-488.737236,22.906,-1228.3758503871,-1234.3516185941,-1240.2759310631,-1150.678313516 +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_78463,CC1C2C1C1OC2C=C1,3.46557,1.45205,1.4171,1.7079,77.54,-0.2329,0.0092,0.2421,1013.4282,0.161343,-385.85972,-385.852769,-385.851825,-385.890631,29.229,-1893.969626615,-1906.4953337641,-1917.164241782,-1764.111659137 +gdb_59608,CC(C)C1COC(=N)O1,3.46733,1.07604,0.8557,4.364,76.96,-0.2516,0.0573,0.3089,1369.3966,0.170866,-440.318831,-440.309665,-440.30872,-440.353053,33.814,-1896.4432670931,-1908.466339533,-1919.727616047,-1761.413370437 +gdb_28778,Cc1ncc2n1C=CC2,3.2836,1.6708,1.12276,3.4751,82.07,-0.2067,-0.0115,0.1952,1055.9849,0.138561,-380.924861,-380.917505,-380.916561,-380.956682,28.347,-1774.3137004591,-1784.8075334661,-1794.290449474,-1658.037537777 +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_125130,CC1=C(OC=N)ON=C1,3.23654,1.18052,0.87324,1.32,72.85,-0.239,-0.0204,0.2185,1263.9555,0.111814,-453.93569,-453.927146,-453.926202,-453.97033,29.417,-1508.0999098081,-1516.0699016171,-1524.3668256151,-1406.4516094251 +gdb_52568,CC#CC(=N)OCC=O,4.07874,0.62384,0.54478,2.2118,79.16,-0.2627,-0.0424,0.2203,1945.643,0.119953,-437.862734,-437.852287,-437.851343,-437.902029,33.78,-1610.923534548,-1618.588556983,-1627.478476986,-1505.8189145931 +gdb_132973,CN1C=CC(=N)N=C1F,3.24634,1.42852,0.99824,5.8623,74.02,-0.214,-0.0188,0.1952,1112.2499,0.113644,-458.132002,-458.124014,-458.12307,-458.166301,28.669,-1522.456688219,-1530.775575032,-1539.07249903,-1420.629547771 +gdb_121734,CCCCC(=O)COC,6.66595,0.49916,0.47252,3.4391,84.75,-0.2426,-0.0082,0.2344,2394.2519,0.201791,-425.437884,-425.426215,-425.425271,-425.47746,39.329,-2119.4116475001,-2132.5303506541,-2145.5712426921,-1967.9930982911 +gdb_87795,CC1C2CC3(CC3O)C12,2.65133,1.4022,1.17826,1.5912,82.49,-0.2232,0.07,0.2932,1148.3047,0.18159,-387.037184,-387.028171,-387.027227,-387.070607,34.887,-2004.9872638771,-2017.9961529561,-2029.851052984,-1863.3346372351 +gdb_21455,c1[nH]nc(n1)NC=N,6.17555,1.4731,1.18939,1.7956,63.25,-0.2166,0.0079,0.2244,935.3776,0.098978,-390.983282,-390.976499,-390.975555,-391.014862,24.342,-1269.008940664,-1276.305615316,-1283.417174813,-1180.840788619 +gdb_6512,CC1(C)OC1(C)C#C,3.01619,1.81163,1.34817,1.781,74.81,-0.2554,0.0291,0.2845,978.479,0.149181,-347.766259,-347.756816,-347.755872,-347.799577,34.813,-1739.170058914,-1749.2428333821,-1759.319372904,-1619.949624004 +gdb_112866,COC1OC(C)C=C1C,1.94396,1.60034,1.01713,0.8161,82.1,-0.2427,0.0175,0.2602,1269.9671,0.180649,-424.241023,-424.23114,-424.230196,-424.275939,35.852,-1996.222218165,-2008.684546905,-2020.539446933,-1855.250438788 +gdb_59244,CC(O)C1C2OC2C1C,2.43662,1.43355,1.0565,1.0077,77.96,-0.249,0.0735,0.3225,1205.3342,0.180649,-424.188261,-424.178783,-424.177839,-424.222359,35.84,-1963.1135883071,-1975.8300581921,-1987.68495822,-1821.6285065681 +gdb_42327,O=C(C#CC#C)C1CN1,5.63368,0.66787,0.62249,2.9808,91.4,-0.2629,-0.0884,0.1745,1707.3231,0.099308,-399.477494,-399.46875,-399.467806,-399.511851,30.913,-1506.200440065,-1513.157632348,-1520.861560341,-1411.6241661121 +gdb_6606,COC12CC(O)(C1)C2,5.14268,1.37205,1.33118,1.1644,68.4,-0.2456,0.0766,0.3221,982.4476,0.153006,-384.881138,-384.873294,-384.872349,-384.913106,30.159,-1674.5818125621,-1685.6573464121,-1695.733258425,-1554.25821683 +gdb_116023,COC1CCC=CC1=O,2.81145,1.3691,0.97995,3.4442,79.26,-0.2271,-0.0512,0.1759,1218.3329,0.159458,-423.052296,-423.043648,-423.042704,-423.085754,32.183,-1878.1369470361,-1889.5971439031,-1900.266051921,-1749.621221309 +gdb_11343,CNC1=CC(=O)CC1,4.37911,1.36517,1.06128,6.3245,75.49,-0.2124,-0.0036,0.2088,1093.7948,0.142623,-363.91276,-363.904286,-363.903341,-363.947152,29.614,-1682.496583579,-1692.2882340151,-1701.771150023,-1570.327467302 +gdb_91468,CC1CC2CC1(O2)C#N,2.56731,1.69703,1.24761,4.5874,75.7,-0.271,-0.0004,0.2706,1035.4696,0.148684,-401.946572,-401.938784,-401.93784,-401.978632,30.504,-1799.8658669391,-1810.9771688021,-1821.053080815,-1677.1062812691 +gdb_85280,CC1NC(=O)C2CC12C,2.45174,1.54593,1.15405,4.0446,79.33,-0.2339,0.0309,0.2648,1134.5037,0.171612,-403.196386,-403.187677,-403.186733,-403.229288,33.839,-1956.283780351,-1968.594251913,-1979.856155936,-1820.681595487 +gdb_92460,OC1CC2OCC1C2O,2.27743,1.78898,1.45807,1.9545,69.49,-0.2345,0.0642,0.2987,982.3868,0.161247,-460.160907,-460.153113,-460.152169,-460.192724,31.3,-1809.6154742721,-1821.6109363161,-1832.2798443341,-1679.813982604 +gdb_40088,C1OC11CC2OCC=C12,4.16851,1.26306,1.0794,2.0237,76.14,-0.2359,-0.014,0.2219,1111.1398,0.136035,-421.763552,-421.756251,-421.755307,-421.795371,28.435,-1697.2901082541,-1707.8184542561,-1717.301370264,-1581.116857048 +gdb_16663,CC1CC2CC2C1C,3.05029,1.95537,1.44352,0.296,80.35,-0.2572,0.0765,0.3337,972.4324,0.202126,-313.07458,-313.06665,-313.065705,-313.106339,31.971,-2068.6348742381,-2083.211908308,-2095.659804341,-1921.950252925 +gdb_2877,N#CC1CC=CC1,6.67654,1.91669,1.58965,4.0748,62.51,-0.2595,0.0069,0.2663,752.3547,0.115459,-287.470402,-287.464209,-287.463265,-287.500616,22.819,-1445.779480982,-1454.336821215,-1462.042004226,-1353.742735952 +gdb_42696,O=C1C2C3C4CN(C24)C13,4.2696,1.67409,1.53822,3.9052,71.36,-0.2308,-0.0141,0.2167,865.5544,0.127136,-400.684996,-400.679223,-400.678279,-400.714976,24.533,-1636.0671926691,-1646.665819679,-1655.555739682,-1525.3733500511 +gdb_113432,CC1CC2(C1)OC2CO,3.57341,0.90631,0.83156,2.3019,79.04,-0.2577,0.0655,0.3232,1467.1956,0.181047,-424.196423,-424.186959,-424.186014,-424.231255,35.408,-1968.2353167651,-1980.9605717761,-1992.814844295,-1827.210826632 +gdb_39,CCCC,23.44662,3.60588,3.38683,0.0,45.71,-0.317,0.0937,0.4107,426.2996,0.131708,-158.340943,-158.33517,-158.334226,-158.36894,19.668,-1224.348497625,-1233.16813662,-1240.875202158,-1138.553584618 +gdb_87328,CC1CC1(NC=O)C#C,1.77566,1.59654,1.04871,3.4362,80.43,-0.2461,0.0186,0.2648,1214.9978,0.145144,-401.92629,-401.916617,-401.915673,-401.961095,35.355,-1787.138729401,-1797.067176799,-1807.1430888121,-1666.101655936 +gdb_98520,C1CC1(C=O)C(=O)CO,2.31574,1.40283,0.94156,4.2023,70.86,-0.2651,-0.0379,0.2272,1218.3727,0.13327,-458.976456,-458.967343,-458.966399,-459.010935,32.967,-1694.2134316271,-1703.604103812,-1713.08701982,-1579.4533306891 +gdb_103735,CCC1(C)NC1(C)C=O,2.62268,1.21433,0.96783,2.2756,84.54,-0.2471,-0.0335,0.2136,1318.8622,0.191351,-404.350381,-404.339741,-404.338796,-404.386055,38.735,-2052.5744088921,-2065.4502660631,-2077.897534587,-1905.340717204 +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_84158,CC1=CC(O)C(=O)CC1,2.63048,1.35728,0.97707,3.3408,78.26,-0.2443,-0.0236,0.2207,1230.2017,0.159022,-423.066927,-423.058179,-423.057235,-423.100309,33.225,-1887.3180312151,-1898.715477182,-1909.3843852,-1758.754614804 +gdb_58524,CC(C)C1(C)CC=CC1,2.68747,1.22119,1.08591,0.1423,92.62,-0.2344,0.031,0.2654,1294.2057,0.228623,-352.379363,-352.369498,-352.368554,-352.413273,38.952,-2355.6982789231,-2371.7273688191,-2385.954252867,-2187.8653492921 +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_116864,CC(C)(C)C#CCOC,3.79145,0.58066,0.57087,0.9249,93.56,-0.2411,0.0414,0.2825,2129.8597,0.201638,-388.259659,-388.247892,-388.246948,-388.29823,41.307,-2144.249708738,-2157.3075435191,-2170.348435557,-1992.4565366561 +gdb_19811,O=C1NC2C3CC3C12,4.21406,2.04456,1.83102,3.776,63.78,-0.2359,0.0257,0.2616,752.2504,0.120725,-362.637346,-362.631275,-362.630331,-362.66736,24.455,-1510.014439767,-1519.5368888421,-1527.834440349,-1408.46905086 +gdb_132817,c1cnc(c(c1O)O)F,2.42125,1.83806,1.04487,2.0385,63.36,-0.2348,-0.0101,0.2247,1018.7054,0.089836,-497.914162,-497.906943,-497.905998,-497.945658,27.821,-1410.302004649,-1417.326340395,-1424.436644874,-1320.1910847401 +gdb_40097,C1CC11OC2COCC12,3.70508,1.32821,1.14733,1.4804,74.69,-0.2351,0.0711,0.3062,1104.5113,0.160498,-422.990449,-422.982915,-422.981971,-423.022741,29.562,-1839.3273979131,-1851.486639806,-1862.155547824,-1710.079996692 +gdb_33901,C#CC12OC1C1COC21,4.11082,1.32758,1.19607,2.8209,72.8,-0.2448,0.0062,0.251,1029.241,0.111402,-420.510948,-420.503773,-420.502829,-420.542468,28.196,-1539.1214447321,-1547.9517513801,-1556.248675378,-1436.131530107 +gdb_45228,O=C1OC2CN3CC1C23,3.23223,1.82485,1.45159,2.8845,66.67,-0.2339,0.0006,0.2345,892.054,0.127309,-437.878903,-437.872664,-437.871719,-437.909598,25.197,-1621.069727569,-1631.375307876,-1640.26460037,-1510.568530214 +gdb_128995,c1c2c(cn[nH]2)ncn1,4.19434,1.70092,1.21017,2.6422,71.78,-0.2547,-0.0635,0.1912,917.0892,0.094735,-411.844557,-411.838753,-411.837808,-411.874648,22.936,-1427.056494949,-1434.96875593,-1442.079060409,-1335.820451403 +gdb_35635,N#CC1CC=CC2NC12,3.27435,1.37813,1.07815,4.4654,77.42,-0.2473,-0.0042,0.2431,1098.5338,0.138865,-380.872652,-380.86523,-380.864286,-380.904585,28.956,-1741.5520830781,-1752.0045004911,-1761.487416499,-1625.346201404 +gdb_42127,C1COCOCCC=C1,2.03814,1.83367,1.13105,0.125,81.0,-0.2362,0.0229,0.2591,1139.0579,0.184798,-424.22109,-424.212801,-424.211857,-424.253826,32.374,-1983.7140812681,-1997.1766593541,-2009.0315593821,-1841.3743322711 +gdb_13543,CC1CC1C(O)C#C,3.7039,1.35049,1.09047,1.3592,74.22,-0.2613,0.0334,0.2947,1110.7944,0.151274,-347.750664,-347.741487,-347.740543,-347.784525,33.504,-1729.384056059,-1739.6237479211,-1749.700287443,-1610.504358536 +gdb_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_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_82698,CC1C2CN3C2C13C=O,2.68888,1.65204,1.23801,3.2651,76.72,-0.2488,-0.0287,0.2201,1038.3891,0.147414,-401.893383,-401.885494,-401.88455,-401.925774,30.169,-1766.489290738,-1777.5372141921,-1787.613126205,-1643.937410547 +gdb_69231,NC12CC1C(=O)NC2=O,2.69209,1.64171,1.1796,1.6259,66.53,-0.2541,-0.0312,0.2229,1012.1361,0.114518,-454.007395,-453.999806,-453.998862,-454.039334,29.178,-1553.095442653,-1561.664705557,-1569.961629555,-1449.752240461 +gdb_42409,C1CC1C(=O)OC2CC2,5.07301,0.81335,0.78546,1.6389,78.4,-0.2656,0.0151,0.2807,1526.8578,0.158496,-423.033876,-423.024975,-423.024031,-423.068939,32.485,-1866.5782312561,-1877.879668346,-1888.548576364,-1739.069657474 +gdb_95439,CC1OCC=C1C(C)=O,2.65726,1.34741,0.95914,3.2533,79.77,-0.241,-0.0575,0.1836,1245.6273,0.15745,-423.059526,-423.050141,-423.049197,-423.094332,33.636,-1882.6738371061,-1893.6715598401,-1904.340467858,-1755.0039935111 +gdb_8225,C1CC(C1)CC(=O)N,4.96505,1.06749,1.00903,3.3329,71.97,-0.2429,0.035,0.278,1217.5767,0.165407,-365.092511,-365.083622,-365.082678,-365.127899,31.701,-1794.949333924,-1806.257673613,-1816.92720914,-1670.034254839 +gdb_107207,CCC12CN3CC3C1O2,3.86876,1.23805,1.12348,1.3219,77.71,-0.2227,0.0676,0.2903,1163.8712,0.171612,-403.114123,-403.106065,-403.10512,-403.146718,31.658,-1904.663007484,-1917.3819874051,-1928.643263919,-1768.8681773571 +gdb_53251,CC#CC1CC1(N)C#N,3.98027,0.79211,0.77097,5.0982,85.23,-0.2381,0.0106,0.2487,1535.3795,0.13423,-380.841411,-380.831329,-380.830385,-380.877714,35.073,-1721.9480744091,-1730.7313178821,-1740.21423389,-1608.4844070651 +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_77335,NC1C(COC1=N)C#N,2.43749,1.3411,1.2117,4.3201,70.25,-0.2624,-0.0018,0.2606,1094.3814,0.126249,-434.086944,-434.078564,-434.07762,-434.120471,30.392,-1590.7422175991,-1599.703673628,-1608.5935936311,-1481.657935566 +gdb_38438,C1C2OC2C11CCC=C1,3.78776,1.30813,1.19454,1.6821,80.58,-0.2332,0.0184,0.2516,1090.4795,0.160372,-385.86104,-385.853635,-385.852691,-385.892999,29.628,-1894.7979384951,-1907.038756558,-1917.707664576,-1765.597600449 +gdb_79343,CC1C2CC3N1C3(C)C2,2.98966,1.53892,1.41504,1.4577,84.71,-0.2307,0.0913,0.3221,1063.6849,0.196754,-367.227189,-367.219325,-367.218381,-367.258877,32.449,-2111.9461729271,-2126.5646225911,-2139.012518624,-1962.467254037 +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_61745,CC(OC=O)C(=O)C#N,3.42157,0.98314,0.81553,3.1653,65.24,-0.2953,-0.11,0.1853,1322.1796,0.097361,-473.855663,-473.846266,-473.845321,-473.890995,31.398,-1470.1531855601,-1476.699359448,-1484.402659932,-1375.676685538 +gdb_74017,CC1=C2CCC2C2NC12,2.34151,1.94498,1.24955,1.0527,86.37,-0.2141,0.0202,0.2343,1059.9916,0.172818,-365.9722,-365.964457,-365.963513,-366.004126,31.023,-1952.28090044,-1965.1981732051,-1976.460077228,-1816.3222904641 +gdb_125083,CC1=C(NN=C1)C1CN1,2.82327,1.40778,0.99549,1.7017,78.2,-0.2336,0.0144,0.248,1180.6208,0.150035,-398.12478,-398.116301,-398.115357,-398.159324,30.746,-1750.817880972,-1761.4949466071,-1771.57085862,-1629.2568374921 +gdb_27379,NC1=CC(=N)N=C(O)N1,2.02799,1.86569,0.97378,5.4788,74.21,-0.1982,0.0089,0.2071,1132.3809,0.115713,-450.180314,-450.172547,-450.171602,-450.212356,30.329,-1500.728561585,-1509.185500378,-1517.481796867,-1397.089802654 +gdb_98852,COC(=O)C1CCN1C,2.85475,1.18255,0.89382,1.8514,77.04,-0.2181,0.0119,0.2301,1343.1562,0.169532,-440.290911,-440.281069,-440.280125,-440.326682,34.402,-1878.9232158131,-1890.5220921691,-1901.783996192,-1744.865330598 +gdb_41677,C1CC2C3C=CC2C3O1,3.66552,1.61555,1.47145,1.2113,78.79,-0.2222,0.0159,0.238,949.4887,0.162993,-385.862659,-385.856251,-385.855307,-385.892995,27.585,-1895.8138755661,-1908.6803201021,-1919.34922812,-1765.5950904131 +gdb_49473,O=CC1C2NC(C#N)C12,2.27595,1.52863,1.07615,6.5925,70.25,-0.2384,-0.0281,0.2103,1096.5586,0.112621,-416.767208,-416.759334,-416.758389,-416.800196,28.834,-1539.051791233,-1547.4428415811,-1555.73913807,-1436.6228696541 +gdb_32552,COC1=CNC=NC1=N,2.72572,1.56836,1.0019,6.4872,77.83,-0.1971,-0.0044,0.1927,1133.5143,0.126463,-434.085901,-434.077936,-434.076992,-434.118486,29.905,-1590.087725712,-1599.3095979761,-1608.199517979,-1480.412330201 +gdb_19851,C1CC2C3NC3C2=C1,4.60372,1.9706,1.65842,1.4399,74.47,-0.2231,0.0136,0.2366,814.2275,0.144702,-326.66001,-326.653853,-326.652909,-326.689994,25.317,-1660.569536592,-1671.8157528901,-1681.299296407,-1545.8903843151 +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_130650,c1nc2n(n1)CC(=O)O2,5.1893,1.41404,1.11912,2.4022,59.67,-0.2681,-0.0467,0.2214,965.3617,0.080694,-468.850347,-468.844219,-468.843275,-468.881227,22.729,-1306.284857791,-1313.104625603,-1319.622561586,-1222.025459307 +gdb_83042,OC1C2NC=CC(=O)C12,2.40276,1.78696,1.41454,4.9359,72.09,-0.213,-0.0341,0.1789,953.4153,0.126017,-437.896687,-437.889106,-437.888162,-437.92854,29.566,-1632.229347625,-1641.6928108541,-1650.582730857,-1522.454805692 +gdb_76626,CC1C(C)N1C1(C)CC1,2.22478,1.44188,1.15317,1.0863,89.8,-0.1996,0.0794,0.279,1237.8343,0.21548,-368.368195,-368.35801,-368.357066,-368.402651,39.315,-2200.086087067,-2215.02519383,-2228.659081873,-2038.973151317 +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_40577,C1CN1C1C2C3CC1N23,3.86028,1.36101,1.3071,1.8237,77.65,-0.2337,0.0767,0.3103,1038.8578,0.161497,-381.971202,-381.964071,-381.963127,-382.002989,28.482,-1803.050475114,-1815.4626031341,-1826.131511152,-1673.3820153541 +gdb_65499,CC1(CC2(CO2)C1)C=O,3.47502,1.06972,0.95456,1.1784,76.47,-0.2535,-0.0237,0.2297,1268.369,0.156632,-423.006943,-422.997974,-422.99703,-423.040889,33.516,-1849.677531359,-1860.9362978371,-1871.605205855,-1721.4680300241 +gdb_127240,Cn1cc(cn1)CC#C,3.77038,1.01263,0.8063,1.7489,80.55,-0.2311,0.0225,0.2536,1382.8573,0.135798,-380.858123,-380.849133,-380.848189,-380.89349,31.898,-1732.435004817,-1741.9034881181,-1751.386404126,-1618.383989049 +gdb_114677,COC1CC2CC1C=C2,3.21632,1.34812,1.27759,1.0953,82.36,-0.2274,0.025,0.2524,1109.9373,0.184943,-387.088655,-387.080881,-387.079936,-387.12082,31.236,-2037.2857796161,-2051.0721523461,-2062.926424865,-1894.8437466521 +gdb_97176,CN=C1CC(=N)OCO1,3.45101,1.18053,0.95071,3.1292,73.67,-0.2588,0.0037,0.2625,1233.9762,0.136494,-455.163836,-455.155353,-455.154409,-455.197915,30.541,-1650.920958208,-1660.706333554,-1670.189249562,-1535.5496635041 +gdb_108335,CCC12COC1C1NC21,2.58847,1.60717,1.28875,3.104,77.56,-0.2278,0.0643,0.2922,1070.5194,0.171413,-403.067583,-403.059563,-403.058619,-403.100007,31.67,-1875.4587386241,-1888.2015638871,-1899.46346791,-1739.556604458 +gdb_48735,O=CC12CC1C1COC21,3.4176,1.37559,1.1951,3.9257,73.7,-0.2436,-0.0237,0.2199,1052.4001,0.136209,-421.774865,-421.767568,-421.766624,-421.806709,28.359,-1704.389117571,-1714.919973609,-1724.402889617,-1588.23155409 +gdb_104284,CCC1(O)CCC1C=O,2.02751,1.39224,1.10771,1.6556,78.85,-0.2467,-0.028,0.2187,1230.4681,0.179878,-424.23041,-424.220435,-424.219491,-424.26551,36.647,-1989.5624651481,-2001.96706306,-2013.821963088,-1848.706147427 +gdb_131348,OC1=NNC(=O)C(=N)N1,3.23097,1.47233,1.01143,3.9477,64.61,-0.2266,-0.0387,0.188,1059.2281,0.091999,-486.107314,-486.100006,-486.099061,-486.139155,27.82,-1318.587171736,-1325.554404163,-1332.664708642,-1227.937221596 +gdb_108413,OCC12CCC1C2C=O,2.00329,1.40848,1.00095,2.8994,77.07,-0.2425,-0.0248,0.2177,1237.6295,0.158575,-422.998909,-422.990028,-422.989084,-423.032916,32.959,-1844.6361240531,-1855.9501113231,-1866.619019341,-1716.4649007671 +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_82175,CC1C2CC2C2(O)CC12,2.63104,1.58391,1.24929,1.0489,80.72,-0.2384,0.08,0.3183,1090.8115,0.183145,-387.068025,-387.059789,-387.058845,-387.100086,33.874,-2024.340268946,-2037.8367325181,-2049.691632546,-1881.832975046 +gdb_129868,NC1=CC2=C(ON=N2)O1,3.41414,1.28598,0.93495,5.1586,73.86,-0.1921,-0.0688,0.1234,1127.5351,0.077424,-468.82305,-468.815355,-468.814411,-468.855321,28.226,-1289.1557446181,-1294.992205827,-1301.5101418101,-1205.769211153 +gdb_7753,CC1CC(=O)CC=C1,3.33063,1.75461,1.2339,2.749,73.81,-0.2362,-0.0112,0.225,995.112,0.154256,-347.845634,-347.837952,-347.837008,-347.877747,29.196,-1788.9785857891,-1800.156403606,-1810.232943128,-1669.002002534 +gdb_77443,CC12OC(=O)C1(N)C2N,2.38535,1.52292,1.24005,3.9351,70.28,-0.233,0.0103,0.2434,1070.0736,0.135332,-455.134552,-455.125419,-455.124475,-455.167953,33.918,-1632.5449846521,-1641.9224791481,-1651.4053951561,-1516.7482388461 +gdb_39244,C1C2COC3CC=C1C23,2.57097,2.25644,1.56276,1.2821,80.02,-0.2271,0.0084,0.2355,901.9465,0.162832,-385.872172,-385.865657,-385.864713,-385.902799,27.385,-1901.783368683,-1914.582669756,-1925.251577774,-1771.747188649 +gdb_63960,CC1(C)CC2COC2=N1,3.48082,1.24817,1.18898,3.4301,79.82,-0.2458,0.0194,0.2652,1146.2376,0.17114,-403.136734,-403.128442,-403.127498,-403.169061,32.837,-1918.8516134831,-1931.4237562981,-1942.685660321,-1782.8886109441 +gdb_1275,CCCCC(=O)C,7.52764,1.03267,0.93409,2.5767,68.54,-0.2413,-0.0069,0.2344,1271.3575,0.168818,-310.954514,-310.945247,-310.944303,-310.989533,31.44,-1760.8071967431,-1771.87833803,-1782.548501066,-1638.410311275 +gdb_31070,Cc1c(cc([nH]1)N)OC,2.3682,1.33889,0.86801,1.6124,81.69,-0.1659,0.0532,0.219,1337.674,0.15873,-419.230259,-419.220124,-419.21918,-419.265993,35.84,-1828.935221364,-1839.461684839,-1850.130592857,-1701.4875159551 +gdb_109862,CC1C2NC2(C)C1CO,2.23867,1.42087,1.02713,2.4944,82.03,-0.2208,0.0682,0.289,1255.358,0.1932,-404.306085,-404.296183,-404.295239,-404.340576,37.156,-2024.778270228,-2038.117229041,-2050.565125074,-1876.802235393 +gdb_71457,OC12CN3C1C2CC3=O,3.99591,1.4252,1.25429,4.0253,67.72,-0.2405,-0.0119,0.2286,982.2736,0.124941,-437.85658,-437.849504,-437.84856,-437.88791,28.292,-1607.0618441621,-1616.842199436,-1625.732119439,-1496.959115022 +gdb_15409,COCC1CC1C=O,4.57152,0.94826,0.83877,2.6867,71.18,-0.2486,-0.0198,0.2288,1361.244,0.151746,-384.923148,-384.914215,-384.913271,-384.957583,30.962,-1700.9434656521,-1711.3356422011,-1721.412181723,-1582.1679346231 +gdb_23917,CC1NC1C(F)(F)F,3.35902,1.60869,1.42809,2.956,50.86,-0.2694,0.0601,0.3295,887.4216,0.103556,-510.207599,-510.199893,-510.198949,-510.240359,27.615,-1304.4795143981,-1312.086178496,-1319.7907339981,-1211.09237 +gdb_74876,CC1=CC2NC2C2CC12,2.70862,1.68414,1.20644,1.3307,85.11,-0.2198,0.0216,0.2414,1082.9328,0.173535,-365.99513,-365.987514,-365.98657,-366.026838,31.162,-1966.66968181,-1979.666648218,-1990.928552241,-1830.574274872 +gdb_41925,C1OC2CNC3C1C3O2,2.27995,2.23623,1.91725,2.2061,69.13,-0.2032,0.0614,0.2646,852.0754,0.151956,-439.055777,-439.049201,-439.048257,-439.086503,27.216,-1731.717134521,-1743.588349783,-1753.664261796,-1607.864428173 +gdb_104836,COC1(CO)COC1=O,2.19988,1.49213,1.21106,4.0015,64.33,-0.2716,-0.0058,0.2658,1096.918,0.134092,-496.096306,-496.08709,-496.086146,-496.130656,32.616,-1632.7445325141,-1642.069943763,-1651.552859771,-1517.647459243 +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_37114,C1C=CC23NC12C1NC31,3.12518,1.82386,1.78469,2.1412,75.38,-0.2304,0.0183,0.2487,859.9087,0.139027,-380.780452,-380.774133,-380.773189,-380.810707,26.865,-1683.6957532781,-1694.8403131181,-1704.323229126,-1566.436911502 +gdb_115316,CCN1CCN(C1=O)C,2.92033,1.26586,0.97576,3.5749,81.02,-0.2219,0.0655,0.2874,1287.3784,0.183681,-420.464507,-420.454852,-420.453908,-420.499499,34.492,-1975.585329682,-1988.1901029651,-2000.045002993,-1834.301050823 +gdb_100200,COC(C)(C=O)C1CC1,2.02045,1.40854,1.13711,1.7832,79.46,-0.2386,-0.0273,0.2112,1221.13,0.179109,-424.211292,-424.201014,-424.20007,-424.2466,37.271,-1977.5657480861,-1989.7802107711,-2001.635110799,-1836.839952237 +gdb_105313,CCC1(CC2OC12)C#N,2.34029,1.50249,1.14321,2.5002,75.36,-0.2762,0.0244,0.3005,1123.9224,0.146793,-401.926647,-401.918063,-401.917118,-401.959836,32.145,-1787.3627501141,-1797.9745548131,-1808.049839317,-1665.3116221051 +gdb_74118,NC1=CC(=O)C2CCC12,2.33857,1.78428,1.11962,5.8875,80.58,-0.2124,-0.0085,0.204,1083.1356,0.149668,-401.986385,-401.978423,-401.977478,-402.01908,30.908,-1824.848882756,-1835.8509980531,-1845.926282557,-1702.487765301 +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_70945,CC12OC3(C=O)C1NC23,3.42766,1.39831,1.12825,3.1037,70.84,-0.2406,-0.043,0.1976,1070.1779,0.122048,-437.777379,-437.769505,-437.768561,-437.809837,29.651,-1557.3625038531,-1566.642106945,-1575.532026948,-1447.9676048651 +gdb_79776,OC1C2C3CC4C1C2C34,2.87574,1.93561,1.72946,1.7656,76.56,-0.2472,0.063,0.3103,880.3789,0.161893,-385.815389,-385.808752,-385.807808,-385.846228,28.068,-1866.151525136,-1878.8742701111,-1889.543178129,-1736.2483770101 +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_12070,CCC1(C)CN2CC12,3.46697,1.60767,1.43409,1.6966,77.37,-0.228,0.0803,0.3083,997.573,0.188709,-329.086108,-329.077803,-329.076859,-329.118364,32.336,-1927.2646266461,-1940.7171645881,-1952.572692125,-1787.2692512731 +gdb_71845,CC12CC3C=CC1OC23,2.80003,1.92086,1.6371,1.6291,78.62,-0.2323,0.0039,0.2361,918.4656,0.160973,-385.856153,-385.849234,-385.84829,-385.886843,29.351,-1891.7313020121,-1904.2770894491,-1914.945997467,-1761.7346550451 +gdb_861,Cc1ccc([nH]1)C,6.31859,2.01406,1.55685,1.8965,68.88,-0.1849,0.0493,0.2342,810.2976,0.137479,-288.692943,-288.685603,-288.684659,-288.724105,26.775,-1585.083341437,-1594.6980343351,-1603.589209356,-1480.2705131671 +gdb_5401,COc1cnccn1,5.39096,1.66577,1.28282,1.6581,67.31,-0.2413,-0.0421,0.1992,902.5318,0.109364,-378.768081,-378.761409,-378.760465,-378.799085,24.305,-1443.447657538,-1451.703793451,-1459.408348953,-1348.9008765081 +gdb_126658,CCCNc1n[nH]nn1,6.50323,0.70456,0.6464,2.2012,75.42,-0.2211,-0.0153,0.2059,1711.6782,0.149301,-431.435465,-431.426511,-431.425566,-431.47061,31.506,-1648.224552035,-1658.602295877,-1668.677580381,-1526.4244276261 +gdb_24008,C#Cc1cocc1C#C,1.98549,1.86779,0.96242,0.2382,80.81,-0.2302,-0.0161,0.2141,1126.6133,0.087907,-382.254135,-382.246302,-382.245358,-382.286502,29.711,-1514.9874485921,-1521.6283763391,-1528.739308327,-1426.156019534 +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_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_43751,O=C1CC2(CC#N)NC12,4.74158,0.94292,0.88238,3.734,70.57,-0.2544,-0.0328,0.2216,1266.0219,0.112073,-416.786965,-416.778976,-416.778031,-416.820277,29.31,-1551.4494865461,-1559.7683733591,-1568.064669848,-1449.223877883 +gdb_87606,CC1CC11C=CNC1=O,2.7008,1.51357,1.14198,3.0238,79.16,-0.2059,-0.0017,0.2042,1107.2023,0.1483,-401.99167,-401.983386,-401.982442,-402.024328,31.889,-1828.1652678211,-1838.9653252201,-1849.041237233,-1705.7809325331 +gdb_80986,CC12CC(=O)C(N1)C2O,2.79535,1.51418,1.20874,2.5339,72.17,-0.2314,-0.0208,0.2106,1056.1632,0.148141,-439.080224,-439.072309,-439.071365,-439.112267,31.46,-1747.0578470441,-1758.088827755,-1768.1647397681,-1624.031570049 +gdb_73932,CC1=C(CCC1)C1CO1,2.6387,1.24578,0.91979,1.8526,87.66,-0.2207,0.018,0.2387,1326.0013,0.182666,-387.092733,-387.083688,-387.082743,-387.126943,33.615,-2039.8447613181,-2052.8335701091,-2064.687842628,-1898.6859842591 +gdb_47065,O=C1NCC2OCC2N1,3.71242,1.34954,1.06718,2.2313,67.97,-0.2432,0.0552,0.2984,1086.1946,0.139755,-455.170034,-455.162673,-455.161729,-455.202225,28.255,-1654.81025899,-1665.299699434,-1674.782615442,-1538.254227294 +gdb_31213,c1coc(c1C#N)CN,2.11852,1.5896,0.94997,4.6553,74.55,-0.2445,-0.0273,0.2172,1180.7194,0.11427,-416.84441,-416.836184,-416.83524,-416.878023,29.511,-1587.496741051,-1595.6669082311,-1603.963832229,-1485.460012597 +gdb_2032,OC1CC2(CN2)C1,7.17717,1.6817,1.59693,1.2634,60.86,-0.2419,0.0757,0.3175,799.6855,0.13718,-325.731549,-325.724788,-325.723843,-325.76209,25.948,-1472.633101128,-1482.610494228,-1491.50104174,-1367.174566097 +gdb_2179,CC1OCOC1C,3.53708,2.95039,1.88725,1.314,59.91,-0.2495,0.0859,0.3354,724.3483,0.148462,-346.862839,-346.855561,-346.854617,-346.894191,26.546,-1566.9470763191,-1577.48860001,-1586.972771036,-1455.364053448 +gdb_108813,OCC1=CC(O)C(=O)C1,3.25478,1.04585,0.83083,1.7444,70.85,-0.253,-0.0309,0.2221,1336.4168,0.134504,-458.980222,-458.971339,-458.970395,-459.01423,32.581,-1696.5766305211,-1706.1116297761,-1715.5945457841,-1581.5209728441 +gdb_22327,C1C(=CC(=NO)C1=O)N,2.41682,1.38697,0.88643,5.3706,79.48,-0.203,-0.048,0.155,1226.0736,0.112461,-453.941524,-453.93319,-453.932245,-453.97442,31.488,-1511.760797314,-1519.862566013,-1528.1588625021,-1409.018121235 +gdb_80911,CC1N2CC1(O)C2(C)C,2.36843,1.43177,1.33471,1.5011,82.92,-0.2343,0.0717,0.3059,1146.6155,0.192195,-404.273348,-404.263322,-404.262378,-404.307837,37.945,-2004.235508095,-2017.4966557921,-2029.944551825,-1856.258218242 +gdb_5394,CNc1ncccn1,5.28146,1.64981,1.26736,0.369,72.06,-0.2139,-0.024,0.1899,930.7274,0.121644,-358.907342,-358.900046,-358.899102,-358.939631,25.96,-1518.564249892,-1527.317372933,-1535.61492444,-1418.086253794 +gdb_33376,C1C(CO1)CC#CC#N,5.97636,0.60656,0.56982,4.2662,82.95,-0.263,-0.0441,0.219,1830.4475,0.124238,-400.711824,-400.703042,-400.702098,-400.747032,30.239,-1652.902004121,-1661.61245655,-1670.502376553,-1545.488778555 +gdb_58782,CC(O)C12CC1(O)CC2,2.50775,1.25054,1.19525,1.6842,79.29,-0.2397,0.0757,0.3154,1198.8985,0.180678,-424.1951,-424.185438,-424.184494,-424.229229,36.881,-1967.4051223581,-1980.006130587,-1991.861030615,-1825.939493398 +gdb_123908,C1CNC2=C(N1)ON=N2,2.80925,1.51581,1.01918,5.1781,74.32,-0.212,-0.0554,0.1566,1096.5969,0.114522,-450.124037,-450.1161,-450.115155,-450.156848,29.082,-1465.414237592,-1473.764499855,-1482.060796344,-1362.258033082 +gdb_68301,CC12CC(C1)C2N1CC1,2.92561,1.31219,1.09488,0.9964,88.01,-0.232,0.0974,0.3294,1215.824,0.194703,-367.135973,-367.127575,-367.12663,-367.168943,33.303,-2054.707311983,-2068.9906718411,-2081.437940365,-1906.0328596311 +gdb_50862,C1CC1CC(=O)CC=O,2.06081,1.26667,0.86944,2.1399,76.91,-0.2461,-0.043,0.2031,1345.3329,0.156777,-423.03709,-423.027442,-423.026497,-423.0737,33.787,-1868.595045182,-1879.4277330491,-1890.096013558,-1742.057227823 +gdb_112905,CCC1CC(C)CC1O,2.9574,1.05096,0.94777,1.2964,88.39,-0.2594,0.066,0.3254,1421.9559,0.229268,-389.516543,-389.506307,-389.505363,-389.551991,38.887,-2305.1041107801,-2320.8997673281,-2335.126651376,-2137.9802663191 +gdb_51801,O=CNC1CCC2NC12,3.79925,1.02736,0.92635,3.6832,76.99,-0.2371,0.0366,0.2738,1292.2944,0.162087,-419.223661,-419.215517,-419.214573,-419.257417,30.716,-1824.794916982,-1836.570750876,-1847.239658894,-1696.105998771 +gdb_33303,N#CC#CC12CCC1O2,6.29961,0.7212,0.68763,5.2501,85.41,-0.2669,-0.0563,0.2106,1560.8868,0.100525,-399.495291,-399.487481,-399.486537,-399.528308,28.505,-1517.368217738,-1524.9115034271,-1532.61543142,-1421.951081725 +gdb_103426,CCC1(C)C2OC2C1O,2.27968,1.49911,1.28408,1.8272,77.16,-0.2467,0.0733,0.32,1124.0281,0.180905,-424.191373,-424.182114,-424.18117,-424.224766,35.862,-1965.0663963151,-1977.9202906711,-1989.7751906991,-1823.138920731 +gdb_78788,CC1C2C3C2C1(C)C3=O,2.07226,1.81321,1.62282,3.3394,78.66,-0.23,0.0121,0.2421,996.0628,0.158273,-385.873583,-385.865202,-385.864258,-385.906151,32.383,-1902.6687838821,-1914.2971531611,-1924.966061179,-1773.8505988171 +gdb_26761,Cc1cc(oc1C)C#C,3.52625,1.11112,0.85385,1.4635,90.48,-0.2035,-0.0138,0.1897,1337.0209,0.133832,-384.706509,-384.697258,-384.696313,-384.740699,33.553,-1798.17096513,-1807.4762960911,-1816.95858459,-1683.7415614351 +gdb_87875,CC1NC11CN2CCC12,3.16613,1.21565,1.19708,2.3227,82.3,-0.211,0.0668,0.2778,1178.0829,0.183499,-383.199467,-383.191082,-383.190138,-383.232677,32.502,-1945.946197085,-1959.348534307,-1971.203434335,-1803.7997208601 +gdb_129985,C(=O)Nc1nc(on1)N,6.0437,0.97019,0.83635,5.6828,63.67,-0.2414,-0.0148,0.2266,1265.3631,0.090358,-486.094088,-486.086265,-486.085321,-486.126946,28.171,-1310.287737702,-1316.931802994,-1324.042734982,-1220.275964215 +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_37443,C1C2C1C1OCC2CO1,2.57174,1.93979,1.92483,2.2137,72.45,-0.2466,0.0812,0.3278,872.3845,0.163628,-423.017296,-423.01089,-423.009945,-423.047653,27.396,-1856.1741320361,-1869.0412040811,-1879.7094845901,-1725.7125009001 +gdb_102106,CCC(C=O)N1CC1C,1.76997,1.47291,0.89616,2.4964,83.43,-0.2357,-0.0223,0.2134,1373.3239,0.191271,-404.329727,-404.319211,-404.318267,-404.366022,37.588,-2039.613838006,-2052.567506293,-2065.015402326,-1892.769829407 +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_45213,O=C1CC2CC3CN1C23,2.80528,1.99791,1.52194,3.9228,74.35,-0.2385,0.007,0.2455,905.4386,0.151096,-401.952568,-401.946066,-401.945122,-401.983313,26.916,-1803.6284109031,-1815.54668934,-1825.622601353,-1680.043650898 +gdb_60857,CC(C=O)C1(C)COC1,2.15888,1.33083,1.11916,3.3252,78.12,-0.2449,-0.0323,0.2125,1218.1224,0.17986,-424.214903,-424.204867,-424.203923,-424.250438,36.0,-1979.8316830851,-1992.198002948,-2004.052902976,-1839.248331779 +gdb_61828,CC(NC=O)C1NC1C,1.97604,1.40001,0.92986,4.0155,80.2,-0.2449,0.0313,0.2762,1319.116,0.181759,-420.414229,-420.404035,-420.40309,-420.450047,36.718,-1944.03543218,-1956.301978112,-1968.156250631,-1803.269475755 +gdb_106299,CCC12CC(C)(C1)CC2,3.35005,1.12212,1.04095,0.0547,92.71,-0.2766,0.0835,0.3601,1332.0869,0.229936,-352.368253,-352.359034,-352.35809,-352.401616,37.069,-2348.726653933,-2365.1611146431,-2379.387998691,-2180.550476879 +gdb_109294,C1CN=C(OC1=O)CO,3.412,1.16553,0.8988,2.6282,67.3,-0.2717,-0.0327,0.239,1235.1777,0.124401,-475.070615,-475.062377,-475.061433,-475.103913,29.942,-1604.694880214,-1613.7454425211,-1622.6353625241,-1495.571065114 +gdb_111499,CCC1C2CN2CC1O,2.77029,1.33854,1.1288,1.5518,81.05,-0.2203,0.0631,0.2834,1194.3304,0.195348,-404.331597,-404.322695,-404.32175,-404.364861,34.722,-2040.787279836,-2054.7537476491,-2067.201016173,-1892.0412914581 +gdb_132604,c1cc(c(cc1N)F)N,3.10487,1.31155,0.92401,2.4588,78.37,-0.1774,0.0082,0.1856,1191.5169,0.125564,-442.096962,-442.088858,-442.087914,-442.129094,31.916,-1649.072944203,-1658.2082202251,-1667.098140228,-1539.508617785 +gdb_68197,CC12CC(O1)C(C2)C#N,3.81288,1.1922,1.12704,3.2469,75.76,-0.265,0.0298,0.2948,1129.693,0.148589,-401.955236,-401.947397,-401.946453,-401.987449,30.585,-1805.3026049151,-1816.3819038191,-1826.457815832,-1682.6390281221 +gdb_44067,O=C1CC23CCN2C1C3,3.23679,1.55894,1.44781,2.7864,77.55,-0.2081,-0.0135,0.1946,966.216,0.14877,-401.868995,-401.862202,-401.861258,-401.8999,28.564,-1751.1856012461,-1762.9212745641,-1772.997186577,-1627.7012426811 +gdb_109745,CN1C(C[NH3+])C1C([O-])=O,2.21691,1.37258,1.17831,7.019,73.21,-0.2306,0.0185,0.2491,1153.7791,0.159661,-456.332321,-456.323136,-456.322192,-456.366356,33.804,-1756.304192159,-1767.4261616751,-1778.095069693,-1627.534325287 +gdb_98597,COC(=O)C1C(C)N1C,3.00042,1.04122,1.00277,1.1208,78.39,-0.2251,0.0013,0.2264,1330.3109,0.168826,-440.287479,-440.277301,-440.276357,-440.322857,35.983,-1876.7696049251,-1888.157638257,-1899.41954228,-1742.465108673 +gdb_41976,C1CN2C3COCC1C23,2.45297,2.08684,1.64948,1.3319,76.68,-0.2231,0.0814,0.3044,919.1792,0.175494,-403.133193,-403.126432,-403.125488,-403.164064,28.177,-1916.629604114,-1930.1624632081,-1941.424367231,-1779.752948471 +gdb_58097,CC(O)C(C)(O)C(N)=O,2.2045,1.35191,1.22933,2.8141,70.81,-0.2391,0.036,0.2751,1154.8736,0.16791,-477.46489,-477.454175,-477.453231,-477.500007,39.998,-1851.4207513611,-1862.4711848511,-1873.7330888741,-1716.696451588 +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_11354,CCC1=CC(C)OC1,4.98978,1.1878,1.04937,1.7281,78.48,-0.2248,0.0229,0.2477,1201.3854,0.176428,-349.02135,-349.012566,-349.011622,-349.055125,31.904,-1898.899337319,-1911.1627457061,-1922.425277238,-1766.59471225 +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_53580,CC#CCC1CC1(C)C,4.30784,0.63677,0.60691,0.1178,96.18,-0.2372,0.064,0.3013,1971.6197,0.202774,-351.13095,-351.119717,-351.118773,-351.168926,40.057,-2200.15950562,-2213.5530577161,-2226.593949754,-2048.2489893551 +gdb_40539,C1OC1C1=CC2CC2C1,4.499,1.04173,0.97117,1.7584,82.73,-0.2224,0.0079,0.2302,1261.0641,0.160465,-385.865745,-385.858068,-385.857124,-385.89838,30.046,-1897.7503683401,-1909.8205039551,-1920.489411973,-1768.974226378 +gdb_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_13981,CCOC12CC1OC2,5.52705,1.18249,1.09759,2.1991,68.59,-0.2321,0.0749,0.307,1129.2889,0.152246,-384.881475,-384.873367,-384.872422,-384.914542,29.698,-1674.7932830951,-1685.703154569,-1695.779066582,-1555.159319754 +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_79310,CN1C2C3CC1C23C#N,3.87897,1.25958,1.15835,4.8234,79.15,-0.2334,0.0126,0.2459,1093.5025,0.137078,-380.814599,-380.807076,-380.806132,-380.846521,29.2,-1705.123303101,-1715.5123421051,-1724.995258113,-1588.910518828 +gdb_24949,c1coc2c1CC(=O)O2,4.98287,1.34252,1.06454,3.5798,63.87,-0.2173,-0.017,0.2003,1022.9908,0.090822,-456.61287,-456.606452,-456.605508,-456.643826,24.802,-1466.7451841811,-1474.272782145,-1481.383714133,-1376.5162925801 +gdb_39904,C1OC11C2COC1CO2,2.76031,1.80005,1.59928,1.6746,66.92,-0.2462,0.0789,0.3251,904.0556,0.137544,-458.924664,-458.917841,-458.916897,-458.955716,27.262,-1661.7134854991,-1672.541153294,-1682.024069302,-1544.802911218 +gdb_122983,CC1(CC1)OCCCO,4.37796,0.59983,0.57452,2.3266,83.4,-0.2447,0.0782,0.3229,2007.8724,0.203016,-425.400801,-425.38992,-425.388975,-425.437809,39.101,-2096.1417312531,-2109.7549114991,-2122.7951760281,-1943.111738932 +gdb_42387,N=C(OC(=O)C#N)C#N,3.67165,0.96348,0.83957,2.3438,61.09,-0.339,-0.1125,0.2266,1263.4939,0.052204,-467.622038,-467.613719,-467.612774,-467.656715,27.294,-1163.361525424,-1167.029315529,-1172.360631993,-1094.855740385 +gdb_68138,CC12CC(C1)(OC2)C#N,3.94264,1.22028,1.10196,5.2789,77.05,-0.2624,0.0136,0.276,1132.5756,0.148223,-401.946004,-401.938154,-401.93721,-401.977991,30.973,-1799.5094418271,-1810.5818381321,-1820.657750145,-1676.704048 +gdb_16269,O=C1OC2CC12C#N,3.52729,2.00635,1.45054,4.5535,56.47,-0.305,-0.0328,0.2722,800.2139,0.072222,-397.400538,-397.39421,-397.393266,-397.431224,23.047,-1225.42467556,-1231.231016337,-1237.156583824,-1150.786872573 +gdb_48899,O=CC12CN3C(CC13)C2,3.62072,1.40461,1.33233,2.7456,76.28,-0.2328,-0.0286,0.2041,1005.8594,0.149517,-401.902507,-401.895549,-401.894605,-401.934085,27.825,-1772.214682854,-1783.8468171871,-1793.9227292,-1649.152637846 +gdb_36569,C#CCNC(C#C)C#C,2.89634,1.05481,0.81709,0.4807,81.5,-0.2413,0.0126,0.254,1364.558,0.119897,-363.477011,-363.466925,-363.465981,-363.51312,36.333,-1642.230586067,-1650.1233942691,-1659.013314272,-1535.638769782 +gdb_69892,CC12CC1C1NC21C=O,2.96181,1.51389,1.15708,2.9601,78.47,-0.2173,-0.0325,0.1848,1077.245,0.1467,-401.881251,-401.873184,-401.872239,-401.913485,31.482,-1758.8763515501,-1769.812578402,-1779.887862906,-1636.225952446 +gdb_120904,CC1C2CC(CCO)C12,3.09731,0.8895,0.80052,1.3908,85.88,-0.2478,0.0815,0.3293,1534.8608,0.205584,-388.254253,-388.24453,-388.243586,-388.289207,36.563,-2140.8573950841,-2155.1978582611,-2168.238750299,-1986.794522949 +gdb_126640,CCCn1c(=O)onn1,3.43084,1.04525,0.85226,3.8706,67.14,-0.2788,-0.05,0.2288,1337.8684,0.123545,-471.193724,-471.185164,-471.18422,-471.228465,29.813,-1521.071775856,-1529.919652756,-1538.809572759,-1412.493266077 +gdb_91632,CC1OC2CC1C1OC21,2.94967,1.72132,1.5365,1.2936,72.58,-0.2443,0.0849,0.3292,944.7264,0.161686,-423.01182,-423.004938,-423.003994,-423.042716,28.805,-1852.7378927521,-1865.3062705131,-1875.975178531,-1722.614488967 +gdb_13397,COCC1CCC=C1,5.68958,1.05774,0.94257,0.9959,77.84,-0.2344,0.0295,0.264,1278.9402,0.177497,-349.007053,-348.998595,-348.997651,-349.040576,30.628,-1889.927841146,-1902.395817467,-1913.658348999,-1757.465083809 +gdb_35982,C1CCOC(OC1)C#N,3.12513,1.25247,0.95843,5.9639,72.98,-0.2788,0.0195,0.2984,1212.6985,0.148801,-439.08827,-439.080024,-439.07908,-439.121407,30.696,-1752.1067844581,-1762.93005969,-1773.005971703,-1629.767002309 +gdb_13677,CC1CC1CNC=O,5.113,0.92254,0.84383,3.842,74.11,-0.245,0.0353,0.2803,1376.9535,0.165269,-365.078913,-365.069912,-365.068967,-365.113746,31.895,-1786.4164665421,-1797.654525223,-1808.323433241,-1661.1531199621 +gdb_9975,O=CC(CC#C)C#C,3.16361,1.42406,1.02538,2.4279,70.44,-0.2545,-0.0362,0.2182,1084.1762,0.102797,-345.338875,-345.329999,-345.329055,-345.372986,30.903,-1471.667992286,-1478.5423533811,-1486.246908883,-1379.687095557 +gdb_75522,CC1=CCCCC(=O)N1,2.06375,1.64133,0.96169,3.1096,83.92,-0.2129,0.0038,0.2167,1244.6064,0.172935,-403.208148,-403.199488,-403.198544,-403.241545,33.086,-1963.6645412091,-1976.0057607121,-1987.267664735,-1828.3729733001 +gdb_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_86547,CC1CC(O1)C1(C)CN1,3.55626,1.07147,0.94554,2.1167,82.12,-0.2369,0.0771,0.314,1348.145,0.193681,-404.317738,-404.308291,-404.307347,-404.352092,35.641,-2032.0906326051,-2045.715108013,-2058.163004046,-1884.0286290371 +gdb_65329,CC1(OC1C#C)C1CN1,3.98437,1.04573,0.93256,1.9127,79.39,-0.2464,0.0121,0.2586,1277.5255,0.145448,-401.868001,-401.858867,-401.857922,-401.901771,34.039,-1750.5618573001,-1760.828532049,-1770.903816553,-1628.87531202 +gdb_24743,c1cc(oc1)C(=O)C#N,3.6183,1.29219,0.95215,5.5462,72.34,-0.2677,-0.1009,0.1667,1114.6666,0.078199,-435.533155,-435.525897,-435.524953,-435.565589,25.753,-1404.7949856651,-1410.906923325,-1417.424859308,-1322.126950005 +gdb_93728,OC1CCC(O)(C1)C#C,3.18921,1.06461,1.02124,2.4094,77.36,-0.2606,0.0384,0.299,1250.5385,0.157686,-422.998049,-422.988762,-422.987817,-423.032194,35.726,-1844.096466313,-1855.1556849291,-1865.823965438,-1716.0118392691 +gdb_122989,CCCCCC1(CC1)C,4.25557,0.55175,0.53256,0.1349,97.38,-0.2607,0.0854,0.3461,2260.3437,0.250817,-353.56193,-353.550664,-353.54972,-353.598981,41.698,-2469.9180946121,-2486.8451498871,-2502.258025945,-2290.685208978 +gdb_34934,N#CC1C2CC3(CC3)N12,2.74629,1.62766,1.28904,3.1454,76.55,-0.2532,0.0117,0.265,1010.1729,0.136488,-380.819257,-380.811628,-380.810684,-380.851301,29.689,-1708.046240023,-1718.368763073,-1727.851679081,-1591.910011848 +gdb_90831,CC1CC2C3C4CC13N24,3.04907,1.88294,1.44483,1.5797,82.5,-0.2266,0.0925,0.3191,965.6679,0.173114,-365.920889,-365.91396,-365.913016,-365.951794,29.151,-1920.082786141,-1933.5108512321,-1944.772755255,-1783.4834894761 +gdb_47057,O=C1COC2CCC2C1,3.38199,1.35424,1.05665,2.6056,74.92,-0.2299,-0.017,0.2129,1137.2586,0.16052,-423.03877,-423.031027,-423.030083,-423.071585,30.03,-1869.6492603021,-1881.677352814,-1892.346260832,-1740.7300462881 +gdb_38536,C1C2NC22CCCC=C12,3.05715,1.63117,1.19985,1.254,86.33,-0.2234,0.0251,0.2486,1069.8552,0.174272,-365.98672,-365.979486,-365.978542,-366.018025,29.989,-1961.39233112,-1974.6290059661,-1985.890909989,-1825.044038055 +gdb_123276,C#CC#Cc1cnno1,10.27535,0.68309,0.64051,4.0987,90.24,-0.2586,-0.0868,0.1718,1580.5616,0.064912,-414.328848,-414.321481,-414.320537,-414.361341,26.464,-1264.662185821,-1269.8171722561,-1275.742112234,-1188.6645708311 +gdb_56125,CC(=O)CNC(=O)C=O,4.81932,0.7027,0.61793,5.1153,69.15,-0.2489,-0.0714,0.1775,1706.862,0.120208,-475.072351,-475.062232,-475.061288,-475.110018,33.396,-1605.7842358381,-1613.654453716,-1622.544373719,-1499.402007559 +gdb_72729,OC12CCC11CC2CC1,2.5617,1.94851,1.5648,1.3604,82.39,-0.213,0.0701,0.283,958.8593,0.184445,-387.002219,-386.994939,-386.993994,-387.033061,31.831,-1983.0464116921,-1997.1427738681,-2008.997046387,-1839.774184321 +gdb_50050,O=CC1NC1C#CC#C,3.17731,0.78467,0.65726,2.8699,87.25,-0.2466,-0.042,0.2046,1610.2422,0.098429,-399.468349,-399.459538,-399.458594,-399.502794,31.41,-1500.46187026,-1507.3770194401,-1515.080947433,-1405.940817099 +gdb_31493,Cc1c([nH]c(n1)CO)N,3.23028,1.10984,0.84454,2.4149,76.88,-0.1909,0.0396,0.2306,1354.7068,0.14787,-435.302991,-435.293171,-435.292227,-435.338287,34.66,-1725.971034608,-1735.805983165,-1745.881895178,-1604.625854224 +gdb_112506,CC1C(CO)CC1C#N,2.11468,1.24347,1.10667,3.1384,78.76,-0.2714,0.0295,0.3009,1236.4905,0.170504,-403.151635,-403.14202,-403.141075,-403.186248,35.15,-1928.2021250921,-1939.9440735,-1951.205350014,-1793.673608127 +gdb_128848,COCCc1ncon1,6.00817,0.6973,0.6621,1.8467,70.61,-0.2601,-0.0263,0.2338,1667.0751,0.135883,-455.134939,-455.126208,-455.125264,-455.169997,29.879,-1632.787830635,-1642.4175837491,-1651.9004997571,-1518.030867242 +gdb_97830,CCC#CC1COC1=O,3.98061,0.70329,0.63748,4.0371,78.73,-0.2527,0.005,0.2577,1764.7273,0.134872,-421.82719,-421.81789,-421.816945,-421.863847,32.027,-1737.223525996,-1746.4974815071,-1755.979770006,-1624.0861633321 +gdb_105481,CC(=O)C1(CO)CCO1,1.92339,1.7687,1.13675,2.9163,71.21,-0.2395,-0.0322,0.2073,1133.2027,0.157132,-460.161287,-460.151787,-460.150843,-460.196183,34.268,-1809.8539276921,-1820.778859382,-1831.4477674,-1681.9845362351 +gdb_120342,CCOC1C=CC2CC12,3.83955,0.9992,0.88743,0.7789,84.8,-0.2294,0.0124,0.2418,1397.7509,0.182723,-387.077696,-387.068911,-387.067967,-387.111855,33.233,-2030.4089084851,-2043.560869616,-2055.415769644,-1889.218128467 +gdb_118128,CCOC(C)C1NC1C,2.56793,0.98412,0.84166,1.2901,86.69,-0.2432,0.0731,0.3162,1530.172,0.2152,-405.519947,-405.508819,-405.507875,-405.557107,39.767,-2158.6359800721,-2172.9827183391,-2186.616606382,-1998.963804986 +gdb_60496,CC(O)CCCOC=O,4.83912,0.51058,0.47914,5.3043,77.65,-0.2739,0.0108,0.2847,2244.6471,0.179614,-461.388251,-461.377388,-461.376444,-461.425968,37.561,-1951.9332604541,-1963.780002865,-1975.634902893,-1812.4631101141 +gdb_103245,OCC1(O)C2C3CC3C12,2.45245,1.66158,1.21428,2.2623,74.14,-0.2127,0.0685,0.2811,1063.3062,0.158152,-422.924321,-422.915813,-422.914869,-422.957185,33.597,-1797.8314827611,-1809.379530888,-1820.048438906,-1668.943016688 +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_15360,OCC1OC1CC#N,6.33263,0.92093,0.89177,3.4906,62.18,-0.2821,0.0219,0.304,1252.6058,0.117736,-399.780798,-399.772459,-399.771515,-399.814717,28.823,-1463.3560080721,-1471.454639226,-1479.752190733,-1364.005018138 +gdb_23164,CC1CC(=NO)C1CO,1.80321,1.48446,0.90991,2.1136,79.11,-0.2465,-0.0024,0.2442,1318.7881,0.169483,-440.231626,-440.221925,-440.220981,-440.266557,35.935,-1841.7213447481,-1853.408699873,-1864.670603896,-1707.136351973 +gdb_113322,CCC1OC1(CC)C#N,2.54194,1.05238,0.84583,4.2367,81.11,-0.2911,0.0082,0.2993,1450.6068,0.168511,-403.154125,-403.143864,-403.14292,-403.18996,36.384,-1929.7646225021,-1941.101200096,-1952.363104119,-1796.002921535 +gdb_78766,CC1C2C3C2(O)CC13O,2.51009,1.56975,1.26651,2.3262,74.72,-0.2392,0.0699,0.3091,1065.3161,0.157432,-422.97068,-422.962001,-422.961057,-423.003306,34.2,-1826.9221724921,-1838.3629165801,-1849.031824598,-1697.8843592771 +gdb_80288,CC1C2CC(=O)CC12C,2.34241,1.46089,1.23405,2.8111,82.17,-0.2381,-0.0141,0.224,1145.1091,0.181913,-387.123112,-387.114167,-387.113223,-387.156361,34.661,-2058.907857229,-2071.9594169201,-2083.814316948,-1917.1460440211 +gdb_99694,C[NH2+]C(C#CC)C([O-])=O,2.13955,1.02071,0.78869,5.129,78.06,-0.2438,0.0102,0.254,1517.9521,0.14553,-439.085864,-439.075377,-439.074432,-439.123817,35.426,-1750.5969978041,-1760.0140253671,-1770.0893098711,-1631.2792989991 +gdb_115556,NC1(CNC1CO)C#N,2.73388,1.08404,1.02324,2.4068,72.87,-0.246,0.0196,0.2656,1245.13,0.148561,-435.236848,-435.227531,-435.226587,-435.271318,33.987,-1684.465706821,-1694.616292405,-1704.692204418,-1562.602204003 +gdb_27199,Cc1c2c(co1)ocn2,3.53586,1.63449,1.12562,0.5008,70.88,-0.2102,-0.0215,0.1887,1004.2455,0.102854,-436.714636,-436.707812,-436.706868,-436.746031,25.847,-1518.33332658,-1526.494708634,-1534.198636627,-1421.642347297 +gdb_24004,c1c(n2c(n1)CC2)C#N,3.52217,1.40836,1.01915,4.8031,76.96,-0.2431,-0.0279,0.2152,1085.436,0.104031,-395.749673,-395.742615,-395.74167,-395.781798,25.68,-1516.120102337,-1524.134647285,-1531.837947769,-1419.78303813 +gdb_90032,CC1CCC11CC(O)C1,2.99082,1.08727,0.94499,1.6111,85.55,-0.2541,0.077,0.3312,1353.0341,0.205491,-388.273423,-388.26417,-388.263226,-388.307182,36.323,-2152.886742614,-2167.5221350211,-2180.563027059,-1998.0739972241 +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_48077,O=CC(=O)C12CCC1O2,2.74285,1.47911,1.05651,2.1475,68.16,-0.2563,-0.1024,0.1539,1093.5566,0.110265,-457.733539,-457.725387,-457.724443,-457.767409,29.098,-1542.1234477881,-1550.3400506341,-1558.636974632,-1440.352155641 +gdb_105517,CCC1(CCO1)C(C)C,1.81531,1.45591,1.163,1.5113,87.79,-0.2375,0.0699,0.3075,1290.2,0.227351,-389.485498,-389.474808,-389.473864,-389.521452,39.879,-2285.6230938751,-2301.1338613371,-2315.360745385,-2118.8167689681 +gdb_97695,CCC#CC1(CN1)C#N,2.97321,0.79939,0.69508,5.4874,84.46,-0.2548,-0.0024,0.2524,1661.3736,0.134807,-380.828871,-380.819208,-380.818264,-380.865707,33.675,-1714.0791115491,-1723.1252812931,-1732.608197301,-1600.9499065021 +gdb_1794,CN1CC1(C)CO,3.70763,2.01463,1.9186,1.9572,64.2,-0.2295,0.0816,0.311,796.9409,0.158741,-326.944158,-326.935934,-326.93499,-326.976232,30.119,-1605.704542195,-1616.540995116,-1626.618162147,-1487.837016689 +gdb_87826,CC1CC11OC2CC12C,2.8079,1.38403,1.17203,1.655,83.17,-0.221,0.082,0.303,1171.7079,0.180667,-387.039161,-387.030113,-387.029168,-387.07243,35.025,-2006.22784917,-2019.214775434,-2031.069047953,-1864.478586142 +gdb_54990,NC(=O)C1OC11CCC1,3.31626,1.09413,1.02815,3.8557,73.6,-0.2491,0.0071,0.2562,1238.0424,0.146775,-439.087875,-439.07904,-439.078096,-439.121927,32.806,-1751.858918403,-1762.312590834,-1772.388502847,-1630.093306989 +gdb_5279,c1cc(oc1)C(=N)N,5.03334,1.64549,1.24124,3.0068,67.47,-0.2216,-0.0255,0.1961,914.2183,0.109256,-378.759692,-378.752728,-378.751784,-378.791345,26.308,-1438.183484537,-1446.256387822,-1453.960943324,-1344.043956848 +gdb_13569,OC(C=O)C1CC1O,4.21995,1.39428,1.22579,2.5365,61.74,-0.2361,-0.0455,0.1907,984.0552,0.128922,-420.860838,-420.852879,-420.851935,-420.893433,29.584,-1525.5101470131,-1534.735784331,-1543.626331843,-1418.694937524 +gdb_60427,CC(C)COCC(=O)C,4.29908,0.62448,0.57455,3.3245,84.42,-0.2443,-0.0098,0.2345,2024.5133,0.200915,-425.444829,-425.433108,-425.432164,-425.483803,40.149,-2123.7696975051,-2136.855770191,-2149.896662229,-1971.9733878781 +gdb_132782,c1c(c(c(cn1)F)F)N,2.32995,1.8229,1.02363,2.791,65.07,-0.2256,-0.018,0.2076,1034.5051,0.089379,-502.041852,-502.034573,-502.033629,-502.073459,27.838,-1381.597860462,-1388.5845456681,-1395.695477656,-1291.591734556 +gdb_31054,Cc1nc(c(o1)N)NC,2.33811,1.406,0.90143,1.8777,77.86,-0.1809,0.02,0.2009,1299.6429,0.147922,-435.299437,-435.28989,-435.288946,-435.334038,34.103,-1723.740867622,-1733.747126136,-1743.823038149,-1601.959568483 +gdb_107495,OCC12CN1CC21CC1,2.14053,1.74067,1.26393,1.6798,78.6,-0.2302,0.0766,0.3067,1085.6965,0.171063,-403.080984,-403.072486,-403.071542,-403.114094,33.094,-1883.867986733,-1896.310862694,-1907.572766717,-1748.3963237411 +gdb_119545,CCOC12CC1OC2=N,3.12648,1.14694,0.93147,2.1391,74.38,-0.2556,0.0162,0.2719,1290.8,0.14597,-439.042387,-439.033588,-439.032644,-439.076632,32.311,-1723.3147890111,-1733.791051766,-1743.866963779,-1601.6702868341 +gdb_94164,CC1(OCC1O)C(N)=O,2.41469,1.41662,1.20813,1.7763,67.84,-0.2364,0.0291,0.2654,1102.7833,0.145963,-476.240856,-476.231268,-476.230324,-476.275524,35.071,-1711.1800199691,-1721.160550614,-1731.236462627,-1589.5449304271 +gdb_100766,COC(C)C(O)C(C)C,2.23964,1.02883,0.91359,2.2715,85.7,-0.2514,0.0731,0.3245,1505.0333,0.225586,-426.62768,-426.615889,-426.614945,-426.664861,42.775,-2238.1677257501,-2252.986978294,-2267.213862342,-2071.875330714 +gdb_69230,NC12CC1C(=N)OC2=O,2.69388,1.68271,1.20269,2.0499,67.82,-0.2618,-0.026,0.2358,1005.5609,0.113994,-453.981175,-453.97361,-453.972665,-454.013092,29.075,-1536.642156673,-1545.226479793,-1553.522776282,-1433.285149283 +gdb_70739,CC12CC1COCCO2,2.53158,1.60451,1.20692,0.5677,78.55,-0.234,0.0842,0.3182,1108.727,0.183622,-424.20979,-424.20156,-424.200616,-424.242026,33.014,-1976.6232295681,-1990.122830685,-2001.9777307131,-1833.9697260711 +gdb_52664,CC#CC(O)C(O)C#C,3.60763,0.8244,0.69366,1.0471,80.57,-0.2469,0.0216,0.2685,1600.1627,0.130854,-421.750667,-421.739505,-421.738561,-421.789433,38.023,-1689.2046547891,-1697.310188542,-1706.7931045501,-1577.390708606 +gdb_31277,COc1c(ocn1)CO,2.50569,1.33123,0.92228,1.7332,69.08,-0.2177,-0.0062,0.2116,1240.3045,0.124086,-475.035093,-475.026251,-475.025307,-475.069703,30.671,-1582.4045055161,-1591.0760523871,-1599.9659723901,-1474.1039822241 +gdb_112527,COC1CC(C#N)C1C,3.8177,0.9673,0.86232,4.7264,80.23,-0.2631,0.0298,0.2929,1376.8767,0.170019,-403.14855,-403.138903,-403.137959,-403.183276,34.832,-1926.2662598271,-1937.9881279471,-1949.25003197,-1791.8086513791 +gdb_128621,COC1=NC(=N)NN=N1,3.10741,1.44569,0.99283,1.8387,69.27,-0.2486,-0.0802,0.1684,1114.9372,0.102514,-466.167226,-466.159572,-466.158628,-466.199776,27.654,-1343.911552449,-1351.5502195061,-1359.2541474991,-1246.968942057 +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_4393,Cc1[nH]c(=O)ccn1,3.82378,1.95113,1.3024,2.903,67.05,-0.2393,-0.0436,0.1957,886.7301,0.10937,-378.80446,-378.797624,-378.79668,-378.835686,25.237,-1466.275807449,-1474.429031886,-1482.133587388,-1371.868333417 +gdb_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_81703,CC1C2CC1OCCC2,2.51647,1.53445,1.26855,1.3036,84.63,-0.234,0.0816,0.3156,1134.0207,0.208441,-388.287562,-388.279438,-388.278493,-388.319528,33.438,-2161.759092365,-2177.1029424331,-2190.143206962,-2005.821223338 +gdb_109057,OCC1=CC2NC2CC1,3.42801,1.13338,0.93818,1.1511,81.49,-0.2152,0.024,0.2393,1281.9337,0.172755,-403.13289,-403.124452,-403.123508,-403.16599,32.551,-1916.439468887,-1928.919995388,-1940.181899411,-1780.961530805 +gdb_128839,COCCc1cnoc1,5.72592,0.66309,0.6366,2.8733,74.58,-0.2576,-0.0117,0.2459,1742.5952,0.147366,-439.066373,-439.057459,-439.056515,-439.10164,30.989,-1738.3662198851,-1748.7703191051,-1758.846231118,-1617.3630319061 +gdb_100670,CC(CO)C(C)(O)CO,2.89433,0.95827,0.85898,1.3649,77.8,-0.2562,0.0607,0.3169,1447.809,0.202412,-462.553971,-462.542455,-462.541511,-462.59016,42.376,-2055.5814320201,-2068.7955165421,-2081.8364085801,-1901.7814861561 +gdb_119746,CC1=C(COC1)CCO,2.78327,0.94315,0.74849,1.7094,82.81,-0.2214,0.0244,0.2458,1540.896,0.181217,-424.230539,-424.220365,-424.219421,-424.266823,35.676,-1989.6434138091,-2001.9231374301,-2013.7780374581,-1849.530066744 +gdb_17801,CC(=O)C1C2CC1O2,4.51449,1.55403,1.36566,1.8464,65.0,-0.2371,-0.0262,0.2109,925.9831,0.129059,-383.681615,-383.674196,-383.673252,-383.714021,27.254,-1549.7219542691,-1559.287073956,-1568.177621468,-1443.044169251 +gdb_21362,c1c[nH]c2c1nn[nH]2,5.52303,2.23934,1.59332,5.9818,61.27,-0.2142,0.0001,0.2143,717.6804,0.087591,-373.698851,-373.693119,-373.692175,-373.728371,22.26,-1239.472719543,-1246.5409809191,-1253.059544411,-1157.005486763 +gdb_91755,CC1CC2CC1COC2,2.29217,1.74627,1.54752,1.286,83.69,-0.2451,0.0751,0.3203,1038.212,0.210051,-388.316482,-388.308813,-388.307869,-388.348078,32.086,-2179.9066526451,-2195.5360193081,-2208.576911346,-2023.7366052881 +gdb_74898,CC1=CC2NC2CC=C1,2.74735,1.48444,1.0556,1.3902,88.0,-0.2172,-0.0163,0.2009,1179.0261,0.173003,-366.002667,-365.99462,-365.993676,-366.034915,32.062,-1971.399217143,-1984.125727172,-1995.387631195,-1835.6426650651 +gdb_112999,CC1C(CO)CN1C=O,2.77552,1.01394,0.79824,5.0218,77.84,-0.2377,0.0261,0.2639,1437.2314,0.169836,-440.290849,-440.280915,-440.279971,-440.326693,34.972,-1878.8843102551,-1890.425455783,-1901.687359806,-1744.872233197 +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_81216,OC1C2CC11CC=CC21,2.9305,1.60433,1.45092,1.5124,80.37,-0.2417,0.0142,0.256,985.5937,0.16113,-385.819015,-385.811937,-385.810993,-385.849982,29.813,-1868.42687277,-1880.8728862761,-1891.541794294,-1738.604045796 +gdb_58621,C[NH+](C)C1(CC1)C([O-])=O,2.26761,1.43983,1.16435,5.1553,75.02,-0.2347,0.0222,0.2569,1161.7101,0.169777,-440.297489,-440.287982,-440.287038,-440.332757,35.273,-1883.0509700151,-1894.8600618861,-1906.121965909,-1748.6774477731 +gdb_41748,C1CC2C3OCOC2C13,3.60401,1.58002,1.47461,1.6483,73.32,-0.2408,0.0892,0.33,955.599,0.16345,-423.009537,-423.0031,-423.002156,-423.03998,27.203,-1851.3052897051,-1864.1529089711,-1874.8218169891,-1720.897624343 +gdb_106083,OCC12C3CN=C1NC23,3.06228,1.48374,1.32823,3.0424,73.67,-0.2246,-0.0566,0.168,1008.7855,0.135761,-417.855987,-417.848274,-417.847329,-417.888282,29.812,-1594.4187928301,-1604.6879776151,-1614.170266114,-1478.1840457421 +gdb_33852,C#CC12CC3NC3C1O2,4.38566,1.28641,1.15007,3.2526,75.02,-0.2438,0.0237,0.2674,1058.6838,0.12437,-400.667467,-400.660193,-400.659249,-400.698936,29.194,-1625.067587408,-1634.7243234091,-1643.614243412,-1515.3081056911 +gdb_36309,N#CCC1C2CCOC12,3.79134,1.00915,0.96962,5.3519,75.68,-0.2558,0.0401,0.2959,1262.256,0.1492,-401.948337,-401.940303,-401.939359,-401.981862,29.874,-1800.973420324,-1811.930354973,-1822.006266986,-1679.133135339 +gdb_85672,CC1CC(C#N)C1(C)O,2.48646,1.24855,1.0819,3.2509,79.78,-0.2717,0.0284,0.3002,1218.5972,0.169294,-403.166825,-403.157157,-403.156213,-403.200795,36.494,-1937.7339868021,-1949.442677233,-1960.704581256,-1802.8019815501 +gdb_101321,CCC(C)C1CC1CC,2.4848,0.88335,0.75295,0.0758,96.93,-0.2618,0.0817,0.3435,1715.4764,0.250545,-353.558996,-353.547602,-353.546658,-353.596031,42.192,-2468.076983206,-2484.9237173291,-2500.336593387,-2288.834057428 +gdb_48575,O=CC12CC(C1)(C2)C=O,5.09859,0.91632,0.91013,1.71,75.59,-0.248,-0.0441,0.2039,1283.2614,0.134553,-421.791226,-421.78291,-421.781966,-421.82498,30.151,-1714.6557923201,-1724.5472166871,-1734.030132695,-1599.6967710291 +gdb_87034,NC(=O)C1(CC1O)C#N,2.15661,1.67207,1.10338,1.8043,68.14,-0.2618,-0.0064,0.2554,1073.9817,0.112135,-453.982658,-453.974067,-453.973123,-454.015777,32.117,-1537.5727525201,-1545.5132514061,-1553.810175404,-1434.9700109481 +gdb_21086,Cn1c(ncn1)C#N,3.82751,2.04651,1.34486,3.4023,63.09,-0.284,-0.0597,0.2243,832.6318,0.086123,-373.737491,-373.730662,-373.729718,-373.769051,23.442,-1263.719667303,-1270.099551306,-1276.618114798,-1182.532552883 +gdb_77349,OC1C(OCC1=O)C#N,2.58162,1.33597,1.18656,2.4026,61.72,-0.2676,-0.0609,0.2066,1060.7167,0.099883,-473.833897,-473.82566,-473.824716,-473.86771,29.212,-1456.4948246661,-1463.7689089941,-1471.4728369871,-1361.065138473 +gdb_27969,c1cc(nc(c1)O)C=O,3.628,1.21027,0.90752,2.5192,74.59,-0.2495,-0.0737,0.1759,1181.3222,0.102622,-436.770724,-436.763561,-436.762617,-436.80253,27.067,-1553.529051372,-1561.477707875,-1569.181635868,-1457.095978288 +gdb_5258,CCOc1c[nH]cn1,7.37937,1.16483,1.01881,2.452,67.83,-0.1935,0.034,0.2275,1134.5621,0.131737,-379.955625,-379.947916,-379.946972,-379.988379,27.798,-1560.7905855201,-1570.173100088,-1579.0636476,-1453.970983468 +gdb_71997,CC12NC3CC1(O)C23O,1.89796,1.83269,1.71305,0.6623,71.97,-0.2072,0.0558,0.2631,976.209,0.146665,-439.002944,-438.994376,-438.993432,-439.035425,33.313,-1698.5639515241,-1709.185168858,-1719.261080871,-1575.812523471 +gdb_98582,CC1C(C)N1C(=O)CO,2.6056,1.15804,0.93894,4.4174,77.24,-0.2515,0.0059,0.2574,1319.759,0.168649,-440.290082,-440.279968,-440.279024,-440.325441,36.256,-1878.403010852,-1889.8312047601,-1901.093108783,-1744.086591929 +gdb_2318,OC1CC1CC#N,6.71869,1.47692,1.3421,4.5785,57.76,-0.276,0.0414,0.3174,869.3087,0.113112,-324.571682,-324.564481,-324.563536,-324.603339,25.682,-1372.6577397391,-1380.581923391,-1388.286478893,-1281.270466524 +gdb_61478,CC(CC(O)C#N)C#C,2.62706,0.89146,0.82419,3.4089,78.6,-0.2747,0.0101,0.2849,1470.9912,0.144629,-401.926853,-401.91658,-401.915635,-401.962537,36.728,-1787.4920169681,-1797.043958966,-1807.11924347,-1667.006523914 +gdb_94792,CN1CCC2(CN2)C1=O,2.88199,1.49394,1.09263,4.7508,77.71,-0.2311,0.0249,0.2559,1137.1746,0.160939,-419.226088,-419.217517,-419.216573,-419.259407,31.768,-1826.317881325,-1837.825768876,-1848.494676894,-1697.3547416811 +gdb_100748,CC(C)C(C)C(C)CO,2.20235,0.95016,0.83232,1.3263,92.08,-0.2611,0.079,0.3401,1608.2401,0.24953,-390.696758,-390.684657,-390.683713,-390.73433,44.546,-2417.8480253011,-2434.2504830521,-2449.66335911,-2238.6860481841 +gdb_118445,C[NH2+]C(COC)C([O-])=O,1.68648,1.50119,1.00932,3.9769,71.54,-0.2437,0.0179,0.2616,1281.7766,0.169872,-477.43648,-477.4262,-477.425255,-477.472803,35.701,-1833.5932206711,-1844.916620576,-1856.1778970901,-1699.625696752 +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_45115,N=C1NC2CC2OC1=O,2.88153,1.72017,1.17617,4.9877,67.79,-0.2356,-0.0466,0.189,998.8858,0.114504,-453.962565,-453.955234,-453.95429,-453.995005,27.949,-1524.964214183,-1533.6953744091,-1541.992298407,-1421.935394 +gdb_55627,NC(=O)OC(C#C)C#N,2.32246,1.15665,0.9053,4.1658,65.84,-0.2911,-0.0195,0.2716,1264.3241,0.086612,-452.749741,-452.740394,-452.73945,-452.785225,32.187,-1391.757858681,-1397.446855275,-1404.557787263,-1304.010137666 +gdb_37278,C1C2C3C4C=CC3C4N12,4.52696,1.60659,1.54809,1.2478,79.06,-0.2169,0.0064,0.2233,899.5537,0.151298,-364.744256,-364.738403,-364.737459,-364.773956,26.171,-1809.5866088581,-1821.9127681451,-1831.988680158,-1685.6021256201 +gdb_65918,CC1(CCO1)C1CCC1,2.80453,1.28059,1.09673,1.5333,84.98,-0.2402,0.0808,0.321,1240.3786,0.205875,-388.271245,-388.262085,-388.261141,-388.305305,35.038,-2151.5200280121,-2166.2137787561,-2179.254670794,-1996.896162831 +gdb_30420,CN=C1OC(=O)OC=N1,3.09952,1.44556,0.99182,1.0866,66.13,-0.281,-0.0656,0.2154,1104.4254,0.088624,-489.932555,-489.924696,-489.923752,-489.966265,27.047,-1369.799436244,-1376.421538721,-1383.532470709,-1280.682490591 +gdb_58134,CC(C)C(O)(C=O)C#C,1.90868,1.37996,1.32336,2.8382,77.95,-0.2526,-0.0412,0.2114,1155.9226,0.153689,-422.997102,-422.986247,-422.985302,-423.032543,39.129,-1843.5022152901,-1853.577499794,-1864.245780303,-1716.23083991 +gdb_107847,COC12CC3C(C1)OC23,3.45239,1.43762,1.35438,2.463,74.06,-0.2351,0.0801,0.3152,1024.3862,0.160113,-422.970207,-422.96281,-422.961865,-423.002112,29.576,-1826.6253607351,-1838.8705713611,-1849.53885187,-1697.1351135311 +gdb_56604,OC(C#C)C(O)C1CN1,3.14625,0.9339,0.92879,1.9295,73.84,-0.2554,0.0355,0.2908,1351.0066,0.145469,-439.005515,-438.995794,-438.994849,-439.040308,35.675,-1700.1772771631,-1710.0749766201,-1720.150261124,-1578.8766499181 +gdb_48904,O=CC12CC3C1C2C3=O,3.90843,1.28447,1.12401,3.1383,70.66,-0.2515,-0.0449,0.2066,1053.1626,0.111973,-420.602911,-420.595634,-420.59469,-420.63495,27.437,-1596.8290548991,-1605.5953556291,-1613.892279627,-1494.1648174451 +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_114602,COC1CC2CC12C=O,3.09145,1.13553,0.96788,3.6506,78.31,-0.2441,-0.0242,0.2199,1271.3656,0.157613,-423.000337,-422.991354,-422.99041,-423.03432,32.745,-1845.5322069051,-1856.7821882571,-1867.451096275,-1717.3459234031 +gdb_73427,CC12CCC3C4C3C1C24,2.86181,1.88873,1.39365,0.0584,84.48,-0.2011,0.0831,0.2842,1000.2531,0.184938,-349.909681,-349.90225,-349.901306,-349.941467,30.869,-2061.653836613,-2075.6560724391,-2087.510972467,-1919.23000141 +gdb_44086,O=C1CC23COC2CC13,3.80293,1.40029,1.17421,1.673,72.26,-0.246,-0.0301,0.2159,1033.7229,0.135978,-421.786834,-421.779642,-421.778698,-421.818578,28.248,-1711.8997727921,-1722.4965172751,-1731.979433283,-1595.6794584111 +gdb_49048,O=CC12CCC1NC2=O,2.1045,1.75275,1.31505,3.8146,70.3,-0.2511,-0.0341,0.217,1015.6122,0.124178,-437.898283,-437.890265,-437.889321,-437.931422,29.277,-1633.2308519891,-1642.420093785,-1651.310013788,-1524.2632866301 +gdb_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_40811,C1CN1C1CCCC=C1,3.79584,1.07293,0.88728,1.0267,89.1,-0.2276,0.0268,0.2544,1364.375,0.196303,-367.198357,-367.190051,-367.189107,-367.231377,32.774,-2093.853833439,-2108.194924125,-2120.642820158,-1945.210756537 +gdb_121506,CCOC=NCCC#C,9.9254,0.44445,0.44172,3.1943,88.62,-0.248,0.0178,0.2657,2476.2083,0.167445,-403.114542,-403.103685,-403.10274,-403.152289,37.27,-1904.925933755,-1915.888515985,-1927.149792499,-1772.364029996 +gdb_96913,CN=C1CC2(CC2C)O1,4.44009,0.88997,0.84863,2.3009,84.11,-0.2357,0.0334,0.2691,1465.9395,0.169129,-403.134101,-403.124611,-403.123666,-403.168762,34.676,-1917.199382286,-1929.0197693191,-1940.281045833,-1782.7009857531 +gdb_37022,C1C=CC23CC=CC12N3,3.23866,1.78854,1.50005,1.5696,80.22,-0.2181,0.0071,0.2253,927.8872,0.15067,-364.799184,-364.792605,-364.791661,-364.829611,28.065,-1844.0544232101,-1855.9250109631,-1866.000922976,-1720.5261390151 +gdb_96540,OC1COCCNC1=O,2.2884,1.61115,1.23857,2.0478,68.59,-0.2394,0.0133,0.2526,1060.0825,0.149248,-476.242985,-476.234561,-476.233617,-476.276147,31.753,-1712.5159866301,-1723.226937751,-1733.302849764,-1589.935868534 +gdb_38813,C1C2OC2C2N=COC12,3.10885,1.92425,1.55419,2.9322,66.5,-0.2458,0.0223,0.2681,865.4616,0.1275,-437.89107,-437.884775,-437.88383,-437.92181,25.158,-1628.7046295721,-1638.975069375,-1647.864361869,-1518.231670122 +gdb_78392,CC1C2C1C1C2C1(C)O,3.80075,1.1735,1.04648,1.3878,83.22,-0.2006,0.0695,0.2702,1244.175,0.180748,-387.01648,-387.007518,-387.006574,-387.049194,35.754,-1991.9953175411,-2005.0362095791,-2016.891109607,-1849.8977870181 +gdb_10994,OC1C2CC1(O)CO2,2.95756,2.41814,1.76597,2.2274,59.55,-0.2347,0.0531,0.2878,774.978,0.130962,-420.841165,-420.834225,-420.833281,-420.87174,27.744,-1513.1651624561,-1523.0302314451,-1531.920778957,-1405.082384787 +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_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_30582,CCC#Cc1cc[nH]c1,6.35759,0.65302,0.59656,2.0812,93.31,-0.1945,0.0245,0.219,1858.8725,0.148754,-364.834106,-364.82513,-364.824186,-364.869345,32.662,-1865.9682925081,-1876.3347411881,-1886.410653201,-1745.4595816211 +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_71867,CC12OC3CC(=O)C1C23,3.06053,1.60404,1.30723,3.4999,72.41,-0.2341,-0.0111,0.2229,998.5635,0.135966,-421.822595,-421.815297,-421.814353,-421.854149,29.034,-1734.340122141,-1744.87035067,-1754.353266678,-1618.0005810501 +gdb_28399,c1c(c(=O)[nH]c(n1)N)N,3.29433,1.40623,0.98787,3.0507,75.16,-0.1875,-0.0169,0.1706,1121.4948,0.115887,-450.205918,-450.198082,-450.197137,-450.237855,30.554,-1516.795302021,-1525.208942693,-1533.505239182,-1413.090654645 +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_109874,COC1C(C)C2CC12O,2.19247,1.51892,1.07006,0.8508,78.91,-0.2406,0.0811,0.3217,1210.9518,0.180555,-424.184219,-424.174515,-424.173571,-424.21843,36.285,-1960.5771969291,-1973.15184978,-1985.006749808,-1819.1630237071 +gdb_131311,c1cn2c(n1)[nH]c(n2)O,5.49118,1.36824,1.09532,3.212,64.91,-0.2081,0.0317,0.2397,998.4894,0.092789,-448.953964,-448.947407,-448.946462,-448.98471,25.605,-1359.034519349,-1366.473638544,-1373.583943023,-1267.953470526 +gdb_37757,C1N2C3C=C4COC13C24,2.55416,1.84714,1.19698,2.0427,80.53,-0.2046,-0.0383,0.1663,1012.488,0.124747,-400.74999,-400.74272,-400.741776,-400.781945,28.338,-1676.8515126151,-1686.5107586521,-1695.400678655,-1567.397000272 +gdb_89449,CC1CC2(O)CC=CC12,2.34532,1.68962,1.23206,1.2628,83.06,-0.2355,0.0234,0.2589,1104.0088,0.182845,-387.095683,-387.0872,-387.086256,-387.128342,33.904,-2041.6959128681,-2055.0373817171,-2066.892281745,-1899.56386935 +gdb_13196,CNC(=O)C1COC1,5.7069,1.11174,1.08233,4.5614,66.09,-0.2444,0.0197,0.2641,1138.643,0.142237,-401.004964,-400.996343,-400.995399,-401.039789,29.27,-1603.679570652,-1613.378349756,-1622.861893273,-1491.5261421 +gdb_83536,CC1C2CCC1C2(C)O,2.60881,1.57358,1.2681,1.3872,84.9,-0.2513,0.0721,0.3234,1120.2813,0.206675,-388.288845,-388.280007,-388.279062,-388.321303,36.081,-2162.564186412,-2177.4599950541,-2190.500259583,-2006.9350518131 +gdb_111971,CC1C=CC(CO)C1C,3.19901,1.06731,0.88323,1.2945,87.07,-0.2308,0.0283,0.259,1396.0214,0.205691,-388.299397,-388.289715,-388.288771,-388.333474,37.318,-2169.1856613801,-2183.5518524261,-2196.592744464,-2014.5724638521 +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_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_36171,N#CCC12CC3C1CC23,3.58413,1.22244,1.11466,3.9471,80.21,-0.3007,0.0356,0.3362,1129.9143,0.148639,-364.755364,-364.747885,-364.746941,-364.787787,29.145,-1816.55697883,-1827.862808483,-1837.938720496,-1694.281202599 +gdb_84747,CC1C=CNC(=O)C1O,2.11419,1.89048,1.20503,3.5165,73.63,-0.2278,-0.015,0.2128,1054.3826,0.148888,-439.138103,-439.129797,-439.128853,-439.170706,32.242,-1783.377440455,-1794.1630651471,-1804.23897716,-1660.7025685 +gdb_128334,CNC1=NNC=CC1=N,2.67766,1.57237,0.99679,2.6838,84.14,-0.1819,-0.0082,0.1737,1156.5599,0.138619,-414.206365,-414.197899,-414.196955,-414.239801,31.436,-1653.409031393,-1663.205074392,-1672.6879904,-1537.530081908 +gdb_11628,O=C1C2CC1(C2)C#N,3.49096,1.90349,1.51835,4.9793,64.45,-0.2688,-0.0156,0.2532,823.4271,0.096407,-361.442045,-361.435583,-361.434639,-361.472771,24.201,-1387.8039244721,-1395.3039120401,-1402.415471537,-1300.076283745 +gdb_13158,C1C(CO1)C(=O)C#N,4.3447,1.42422,1.17666,2.6072,59.51,-0.2728,-0.0962,0.1766,961.7501,0.094685,-398.586701,-398.57907,-398.578126,-398.620491,25.37,-1341.901013613,-1348.666815651,-1355.778375148,-1255.84003679 +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_125612,Cc1nc([nH]n1)CC#C,5.96977,0.92089,0.80572,2.2873,76.26,-0.2494,0.0171,0.2665,1380.9748,0.124389,-396.935942,-396.927232,-396.926288,-396.970236,31.189,-1632.662956344,-1641.417961912,-1650.307881915,-1524.315997386 +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_115765,CCC1CCC1CC=O,3.22452,0.83292,0.72889,2.8185,86.97,-0.2463,-0.0187,0.2276,1631.4328,0.204371,-388.296386,-388.286232,-388.285288,-388.33263,36.626,-2167.296231781,-2181.3662385791,-2194.407130617,-2014.0428462561 +gdb_94172,CC1COC1(C)C(N)=O,2.33537,1.4113,1.20462,2.4818,74.64,-0.2306,0.0344,0.2651,1152.638,0.169441,-440.31498,-440.305074,-440.304129,-440.350157,36.37,-1894.0267299341,-1905.585445714,-1916.846722228,-1759.5961043731 +gdb_14251,CC1OC2C1CC2=O,3.95998,1.69588,1.56972,3.712,64.77,-0.2339,-0.0331,0.2008,867.7288,0.129697,-383.721572,-383.714358,-383.713413,-383.753268,27.108,-1574.795331382,-1584.489090414,-1593.379010417,-1467.672014974 +gdb_21937,C(c1c(n[nH]n1)O)O,3.33803,1.86316,1.2963,2.2491,55.77,-0.2396,-0.0077,0.2319,886.5495,0.097124,-431.912378,-431.905024,-431.90408,-431.944757,26.174,-1248.715299604,-1255.653666617,-1262.765226114,-1161.152693744 +gdb_99756,COC(C(C)C)C(C)=O,1.77262,1.43558,0.95449,2.8218,82.93,-0.2347,-0.0183,0.2164,1374.3861,0.201397,-425.441171,-425.429702,-425.428758,-425.477951,40.658,-2121.4742695831,-2134.7184745371,-2147.759366575,-1968.30120521 +gdb_95701,CC1CNC(=O)OCO1,3.49421,1.22394,0.95935,4.5344,69.02,-0.253,0.0335,0.2864,1209.2034,0.149173,-476.266856,-476.258547,-476.257603,-476.299919,31.178,-1727.4952539691,-1738.2783686251,-1748.3542806381,-1604.853012482 +gdb_93529,CC1OC(=O)OCC1O,2.43725,1.58892,1.16905,4.5461,64.93,-0.2855,0.0316,0.317,1072.0809,0.135625,-496.144585,-496.136064,-496.13512,-496.178208,31.314,-1663.0400395251,-1672.801569529,-1682.284485537,-1547.486767211 +gdb_8157,CC1CC2CC2(O)C1,3.82864,1.57316,1.32731,1.5508,74.06,-0.2368,0.0758,0.3126,1001.7681,0.177574,-349.005371,-348.997466,-348.996521,-349.037212,31.414,-1888.8723710081,-1901.687359806,-1912.949263829,-1755.3541435331 +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_90416,CC1CC2C(O)C(=N)N12,2.43395,1.6344,1.27803,3.7102,76.73,-0.2233,0.0043,0.2276,1062.6673,0.159675,-419.167497,-419.159019,-419.158075,-419.200462,32.569,-1789.5515015061,-1801.1177473941,-1811.786655412,-1660.3662236761 +gdb_58634,CC(C)C1(CO1)C1CC1,2.56849,1.30293,1.00745,1.7133,84.59,-0.2551,0.0814,0.3365,1292.6848,0.20422,-388.26178,-388.25193,-388.250986,-388.296592,37.52,-2145.580655327,-2159.8414248611,-2172.882316899,-1991.428676914 +gdb_58960,CC(C)C12CCC1CO2,2.52061,1.40032,1.20099,1.5463,84.64,-0.236,0.0737,0.3097,1192.877,0.205216,-388.269618,-388.260283,-388.259339,-388.303615,35.859,-2150.499070869,-2165.0830075381,-2178.123899576,-1995.8356726211 +gdb_35105,N#CC1C=CCC11CO1,2.22865,1.76765,1.15916,3.2097,73.57,-0.273,-0.0069,0.2661,1052.429,0.124628,-400.750284,-400.742556,-400.741612,-400.783206,29.013,-1677.0360002611,-1686.407847176,-1695.297767179,-1568.188289121 +gdb_41129,C1NC23C=CC4C2OC134,3.01319,2.24274,1.71745,0.9138,72.58,-0.2139,-0.0148,0.1991,814.7566,0.124902,-400.583601,-400.57741,-400.576466,-400.613604,26.688,-1572.440917614,-1582.777245862,-1591.667165865,-1461.761507703 +gdb_123192,CCCCCOCC#C,9.66334,0.40855,0.39777,1.2548,90.73,-0.2539,0.035,0.2889,2741.9691,0.202242,-388.251367,-388.239889,-388.238945,-388.289501,39.768,-2139.0464041101,-2152.2855889921,-2165.32648103,-1986.979010595 +gdb_50698,O=CC1COCC2CC12,2.77185,1.41742,1.09001,2.7416,74.58,-0.243,-0.0227,0.2203,1129.6489,0.160332,-423.021363,-423.013349,-423.012405,-423.054373,30.478,-1858.7262111391,-1870.5842487121,-1881.25315673,-1729.92936138 +gdb_108576,CCC12CCCC1C2C,2.30491,1.31161,1.1344,0.0986,92.12,-0.2482,0.0796,0.3277,1290.3124,0.230089,-352.369793,-352.360057,-352.359113,-352.404099,37.419,-2349.6930177931,-2365.8030563501,-2380.029940398,-2182.108581726 +gdb_82312,CC1C2CC2OC11CC1,2.45467,1.77776,1.29967,1.3473,81.04,-0.2169,0.0859,0.3028,1060.8141,0.183007,-387.066535,-387.058476,-387.057531,-387.098658,32.981,-2023.405280536,-2037.0128132011,-2048.86708572,-1880.9368921941 +gdb_80035,OC1C2C=CC1C2C#C,3.15714,1.38608,1.18349,1.5683,79.5,-0.2418,-0.0119,0.2299,1067.0517,0.136126,-384.619292,-384.611791,-384.610846,-384.650866,30.744,-1743.441512677,-1753.8449843881,-1763.327272887,-1627.370545438 +gdb_3350,C1OC2CCC=C12,5.60782,2.72506,2.0118,1.5291,62.88,-0.2364,0.0068,0.2431,650.6024,0.126944,-308.482454,-308.476776,-308.475832,-308.511729,22.11,-1465.270538031,-1475.039598143,-1483.337777159,-1366.011164411 +gdb_32131,Cc1cccc(c1)OC,3.54417,1.12051,0.86054,0.9075,88.05,-0.2122,0.0083,0.2205,1359.7534,0.160002,-385.958648,-385.949912,-385.948968,-385.992743,32.464,-1956.047836967,-1967.453440551,-1978.122348569,-1828.1878581451 +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_2230,CC12CC=CC1O2,4.99766,2.77646,2.17986,1.8302,60.89,-0.2424,0.0043,0.2467,643.5451,0.125301,-308.513124,-308.506978,-308.506034,-308.542643,23.988,-1484.516239061,-1493.9916249611,-1502.289803977,-1385.409977637 +gdb_84099,CC1C=C(C)C2(C)NC12,2.51489,1.50415,1.09568,1.6039,88.52,-0.2217,0.0253,0.247,1213.9435,0.193928,-367.213382,-367.204088,-367.203143,-367.246649,36.112,-2103.2821561641,-2117.0032679581,-2129.450536482,-1954.7940739851 +gdb_119567,CCCC12CC1CC2O,2.87626,1.01273,0.87227,1.2985,86.45,-0.2437,0.0751,0.3187,1463.6146,0.205088,-388.268791,-388.259009,-388.258065,-388.303658,36.981,-2149.9801209261,-2164.2835610721,-2177.32445311,-1995.8626555081 +gdb_53803,CC1(CO1)C(=O)C(N)=O,2.76432,1.32233,1.07501,2.3044,65.95,-0.2437,-0.0764,0.1673,1142.1671,0.121728,-475.044133,-475.034744,-475.0338,-475.078997,33.475,-1588.0771868761,-1596.405486324,-1605.295406327,-1479.93605087 +gdb_76907,OC1C(O)C2OCOC12,2.44685,1.86327,1.52009,1.7154,62.24,-0.2473,0.0458,0.2931,919.5723,0.137503,-496.073134,-496.065739,-496.064795,-496.105142,28.87,-1618.2038939661,-1628.671999104,-1638.154915112,-1501.6371946171 +gdb_40527,C1NC1C1=CC2CC1O2,4.06784,1.16108,1.12058,3.1185,78.19,-0.2206,0.0019,0.2225,1146.6594,0.149384,-401.867078,-401.859834,-401.85889,-401.899262,28.63,-1749.982666493,-1761.435333252,-1771.511245265,-1627.3008919391 +gdb_115782,OCC1CCN1CC=O,2.30761,1.17323,0.8902,3.0518,76.76,-0.2427,-0.0321,0.2106,1341.2556,0.169545,-440.262202,-440.252751,-440.251807,-440.29754,33.933,-1860.908059932,-1872.752292307,-1884.01419633,-1726.5784633201 +gdb_8692,C(C(CO)(C#N)N)O,2.73241,1.6621,1.32425,3.8102,60.77,-0.2714,0.0207,0.2921,964.5763,0.12972,-417.05005,-417.041047,-417.040103,-417.083324,32.376,-1483.367270082,-1491.937160495,-1500.827708007,-1376.617949038 +gdb_71276,OC12CC3C(OC1=N)C23,2.67377,2.08546,1.47901,2.3556,68.58,-0.2537,0.0169,0.2706,888.8582,0.125896,-437.867098,-437.860373,-437.859429,-437.897837,27.85,-1613.6619838241,-1623.662594757,-1632.55251476,-1503.1883968651 +gdb_3272,C1COCCOC1,3.55986,3.03433,1.84726,0.9774,60.26,-0.2436,0.0839,0.3276,712.4139,0.150141,-346.842403,-346.835695,-346.834751,-346.87358,24.847,-1554.123302395,-1565.022506216,-1574.506677242,-1442.430465449 +gdb_78530,CC12NC1C1(O)C(O)C21,2.39799,1.59783,1.26531,2.824,71.84,-0.2131,0.0648,0.2779,1061.9722,0.146226,-438.991779,-438.983457,-438.982512,-439.024016,33.183,-1691.5578135391,-1702.333398087,-1712.408682591,-1568.65327329 +gdb_38613,C1C2CN3C4CCC12C34,2.5755,2.22743,1.62757,1.5814,80.74,-0.2234,0.0826,0.306,905.9022,0.175025,-365.974638,-365.968125,-365.967181,-366.005011,28.265,-1953.810767382,-1967.499876217,-1978.76178024,-1816.877635929 +gdb_123639,C1C2NC2C2=C1NN=C2,4.047,1.54264,1.21404,3.1968,74.08,-0.2207,0.0244,0.2451,983.8403,0.12952,-396.920853,-396.914568,-396.913624,-396.951381,25.712,-1623.1944730431,-1633.471187936,-1642.361107939,-1512.4843151911 +gdb_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_50439,O=CC1CC=CCC1=O,2.64234,1.45063,0.99217,3.6627,73.71,-0.2441,-0.0313,0.2128,1157.1909,0.135249,-421.867528,-421.859222,-421.858278,-421.901243,30.3,-1762.5359840381,-1772.4336834951,-1781.916599503,-1647.5524898961 +gdb_57535,CC(C)(O)CC1CCO1,3.23969,0.98584,0.94353,3.1715,82.02,-0.2453,0.064,0.3093,1402.5345,0.204281,-425.419105,-425.409084,-425.40814,-425.45414,37.921,-2107.6276559891,-2121.780493975,-2134.821386013,-1953.359588411 +gdb_127302,Cn1ccc(n1)C2CC2,5.13608,0.95809,0.86732,1.9027,84.67,-0.2184,0.0287,0.2471,1382.2456,0.160789,-382.083254,-382.074669,-382.073724,-382.117858,31.417,-1873.364113582,-1884.863843516,-1895.532124025,-1745.463346675 +gdb_21414,N=C1NC=NOC1=O,3.4031,2.5131,1.44558,4.3374,56.24,-0.2626,-0.0654,0.1973,763.3071,0.073645,-430.719672,-430.713426,-430.712481,-430.750293,22.896,-1128.133170164,-1133.989711661,-1139.914651639,-1052.838365254 +gdb_20434,c1cnn2c1NCC2,4.88283,2.16617,1.54207,3.5299,67.1,-0.1986,0.0399,0.2385,787.2373,0.12397,-358.858273,-358.852311,-358.851367,-358.888275,23.218,-1487.773010771,-1497.363230818,-1505.660782325,-1385.8599015901 +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_69828,CC12CCC3NC3C1N2,3.05093,1.5243,1.2215,2.8927,81.45,-0.2251,0.0664,0.2915,1091.1269,0.185759,-383.240534,-383.232733,-383.231789,-383.272271,32.044,-1971.7161091881,-1985.4849116661,-1997.339811694,-1828.6453122061 +gdb_52503,CC#CC#CCOC=N,4.45161,0.51103,0.46654,4.1617,95.21,-0.2429,-0.0258,0.2171,2282.1249,0.121596,-400.696845,-400.686477,-400.685533,-400.736117,33.858,-1643.5025468101,-1651.2177699651,-1660.107689968,-1538.6395178201 +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_12713,CC12COC1CC2=O,2.90457,2.22993,1.6867,1.9972,64.62,-0.2447,-0.0278,0.2169,821.7343,0.129278,-383.726087,-383.718628,-383.717684,-383.757858,27.598,-1577.6285345171,-1587.168553844,-1596.059101356,-1470.552281284 +gdb_131843,C(CO)n1c(=O)onn1,2.81039,1.36179,1.10009,3.9412,59.39,-0.2787,-0.0454,0.2333,1082.4105,0.100063,-507.112597,-507.104325,-507.103381,-507.147171,28.465,-1333.830620364,-1341.081486859,-1348.785414852,-1238.262254682 +gdb_88514,CC1NC1C1(CC1)C=O,2.49472,1.25031,1.1041,3.9492,80.02,-0.2355,-0.0181,0.2174,1217.1486,0.169737,-403.121962,-403.11264,-403.111696,-403.15666,34.482,-1909.582050535,-1921.5078590801,-1932.769763103,-1775.106871835 +gdb_6260,CC(C)NC(=N)C#N,4.07044,1.12877,1.0005,3.2412,72.78,-0.2486,-0.0393,0.2093,1200.0363,0.141284,-360.067912,-360.058662,-360.057718,-360.102112,32.677,-1618.980750108,-1628.2848260511,-1637.768369568,-1506.330961937 +gdb_33407,C#CC(C1CO1)C1CO1,2.41517,1.31526,0.93817,2.0804,73.8,-0.2618,0.0404,0.3022,1241.4804,0.133428,-421.735273,-421.726371,-421.725427,-421.769642,32.174,-1679.5447812431,-1689.068485336,-1698.5514013441,-1564.971677987 +gdb_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_105806,CCC12C(O)C1C1NC21,2.48623,1.43307,1.22675,3.4768,78.57,-0.2116,0.0645,0.2761,1134.7393,0.1708,-403.060574,-403.052206,-403.051262,-403.093427,33.148,-1871.060528043,-1883.5849801741,-1894.846884197,-1735.4275952381 +gdb_41454,C1OC23CCN4C2CC134,2.83332,2.20117,1.67016,0.7223,75.26,-0.2234,0.0382,0.2616,860.5573,0.149251,-401.791531,-401.785118,-401.784174,-401.821785,27.474,-1702.5762440701,-1714.5503708081,-1724.626282821,-1578.6833771461 +gdb_66571,CC12CN3C4C(C13)C24O,2.32846,2.24744,1.60057,1.3402,73.82,-0.2099,0.0649,0.2748,905.3097,0.147637,-401.849036,-401.841677,-401.840733,-401.880228,30.119,-1738.6611491151,-1750.0416523391,-1760.117564352,-1615.356885633 +gdb_14783,C(CCO)CNC=O,6.54052,0.62886,0.60801,4.0978,70.01,-0.2497,0.0327,0.2824,1792.2907,0.16447,-402.221463,-402.211581,-402.210637,-402.258393,33.237,-1739.1920217291,-1749.876617472,-1760.546152999,-1614.98853785 +gdb_99422,COC(C#C)(C#C)C#N,1.70415,1.52872,1.3399,4.7441,74.06,-0.2903,-0.0312,0.2591,1096.742,0.096048,-399.450284,-399.440563,-399.439618,-399.484686,34.369,-1489.1259201751,-1495.4700361651,-1503.173336649,-1394.5778841271 +gdb_38495,C1C2N1CC13CC21CO3,3.41719,1.68292,1.58758,1.8726,73.07,-0.2154,0.0475,0.2629,908.3482,0.149822,-401.857252,-401.850676,-401.849732,-401.887738,27.802,-1743.8167630591,-1755.6886058301,-1765.764517843,-1620.069478223 +gdb_101678,CCC(O)CC(C)CO,3.03963,0.68873,0.64509,1.6792,86.1,-0.2609,0.0697,0.3306,1896.6861,0.225829,-426.630365,-426.618368,-426.617423,-426.668471,42.887,-2239.8525874151,-2254.542573105,-2268.768829644,-2074.140638204 +gdb_67905,CC12OC(=N)C1C1OC21,2.4853,1.97443,1.39553,3.9623,69.26,-0.2604,0.0204,0.2807,945.2908,0.123453,-437.831299,-437.823965,-437.823021,-437.862817,28.883,-1591.197789133,-1600.8162470851,-1609.706167088,-1481.213031685 +gdb_74453,CC1=CC2(CC1C2)C#C,3.86887,1.17441,1.05112,1.0783,88.75,-0.2201,0.0167,0.2367,1204.1008,0.158848,-348.69787,-348.689666,-348.688722,-348.730185,32.879,-1929.0831477281,-1940.8232136091,-1951.492121627,-1800.3622265581 +gdb_64941,CC1(CN1)C#CCC#C,4.07388,0.67053,0.62713,1.4374,87.71,-0.238,0.0337,0.2716,1803.419,0.14505,-364.720401,-364.710474,-364.70953,-364.757207,35.673,-1794.617381663,-1804.387069284,-1814.462981297,-1675.091977379 +gdb_194,c1cc([nH]c1)N,8.80085,3.53327,2.54719,1.5102,51.62,-0.185,0.0556,0.2406,495.5949,0.099063,-265.441614,-265.436072,-265.435128,-265.470365,20.507,-1182.958631494,-1190.14611958,-1196.66593809,-1105.508333169 +gdb_113921,CC(C)CN1CC1CO,2.75906,0.90034,0.80221,2.1465,86.84,-0.2164,0.0657,0.282,1583.6243,0.21526,-405.514565,-405.50363,-405.502686,-405.551043,39.843,-2155.258726634,-2169.7265741381,-2183.360462181,-1995.15859041 +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_42941,O=C1C2CC2C2CC1O2,2.39506,2.13274,1.45984,3.4993,70.78,-0.2292,-0.0243,0.2049,918.1569,0.138393,-421.810802,-421.804184,-421.803239,-421.84167,27.197,-1726.9399085041,-1737.8968431531,-1747.379131652,-1610.1698962391 +gdb_102902,OCC(CCC#C)C#C,2.11155,0.9135,0.66729,1.9384,83.9,-0.2541,0.0451,0.2992,1652.0065,0.155403,-385.818214,-385.807516,-385.806572,-385.854511,38.259,-1867.9242380611,-1878.0986689871,-1888.767577005,-1741.4460340571 +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_64295,CC1(O)COC2COC12,2.62668,1.66796,1.35359,1.0882,70.02,-0.248,0.0673,0.3154,1013.7989,0.158776,-460.146567,-460.138159,-460.137215,-460.179212,32.281,-1800.6169952121,-1812.22716673,-1822.8960747481,-1671.3350809961 +gdb_110296,CCC1C2C(C)C2C1O,2.08121,1.36562,1.19329,1.3396,85.56,-0.2449,0.0686,0.3135,1238.9372,0.205493,-388.261287,-388.251578,-388.250634,-388.295524,37.163,-2145.27129339,-2159.6205416931,-2172.661433731,-1990.7584973021 +gdb_32968,c1c(oc(n1)O)CCO,4.55432,0.82279,0.7278,1.2632,67.72,-0.2188,0.0229,0.2418,1490.9107,0.124531,-475.054401,-475.045801,-475.044857,-475.08859,30.767,-1594.520449288,-1603.343853337,-1612.23377334,-1485.955744707 +gdb_14891,C1CN=C(OC1)C#N,5.0134,1.53701,1.22608,5.8359,65.03,-0.2766,-0.0459,0.2307,936.8492,0.109276,-378.74397,-378.737127,-378.736182,-378.775207,24.931,-1428.317788039,-1436.466619913,-1444.170547906,-1333.917216606 +gdb_131289,OC1=NN(C=O)C(=N)O1,2.76731,1.48101,0.96471,5.7343,60.83,-0.2421,-0.0301,0.212,1094.2055,0.077264,-505.965366,-505.957794,-505.95685,-505.997757,27.229,-1241.7844626991,-1247.697480006,-1254.215415989,-1158.217206642 +gdb_102417,CNC(=NCC#N)OC,3.0025,1.12119,0.90138,4.3917,75.77,-0.2427,0.0139,0.2566,1309.8957,0.14628,-435.269287,-435.258798,-435.257854,-435.305947,35.086,-1704.821471272,-1714.236616308,-1724.312528321,-1584.332213164 +gdb_86696,OC1CC(C=O)C1C#C,1.88591,1.60427,1.10058,3.8768,75.0,-0.2419,-0.0186,0.2233,1145.293,0.133129,-421.779133,-421.769935,-421.768991,-421.813469,33.564,-1707.0673259831,-1716.4052874121,-1725.88820342,-1592.47351493 +gdb_53848,CC(=O)C(=N)OCC#C,4.05191,0.8308,0.69538,2.8088,74.2,-0.253,-0.0578,0.1952,1558.7932,0.120292,-437.85976,-437.84988,-437.848936,-437.89585,34.15,-1609.057322782,-1617.07814282,-1625.968062823,-1501.9415364821 +gdb_1060,c1coc(n1)CO,7.6326,2.07474,1.648,2.6712,51.28,-0.2485,-0.0038,0.2447,698.6762,0.09107,-360.53729,-360.530993,-360.530048,-360.568252,21.646,-1214.743217362,-1221.4569361531,-1227.975499645,-1136.034763492 +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_100521,COC(C)C(=O)C(N)=N,2.57819,1.12441,0.95613,2.9075,74.6,-0.2387,-0.0568,0.1819,1318.2618,0.156858,-456.358451,-456.347997,-456.347053,-456.394169,37.208,-1772.7010023291,-1783.026662924,-1793.695570942,-1644.987233104 +gdb_50128,O=CN1CC2(CC12)C#C,5.01769,0.96906,0.88566,3.5957,79.99,-0.2394,0.0105,0.2499,1278.5441,0.123114,-400.698691,-400.690449,-400.689505,-400.731836,30.787,-1644.660928424,-1653.7102357131,-1662.600155716,-1535.953151791 +gdb_30945,CCC1=C(N)OC(=N)N1,2.42247,1.33274,0.91039,3.1341,77.52,-0.1837,0.0369,0.2206,1290.632,0.147821,-435.298473,-435.289012,-435.288068,-435.333009,34.512,-1723.135948946,-1733.1961732341,-1743.2720852471,-1601.3138617221 +gdb_126434,CCc1c(c[nH]n1)C=O,2.06608,1.5261,0.93787,2.4986,77.33,-0.2462,-0.0418,0.2043,1234.4113,0.13709,-418.052122,-418.043594,-418.04265,-418.085965,30.697,-1717.495270545,-1727.253035495,-1736.735951503,-1602.231907389 +gdb_5441,C#Cc1ccoc1N,3.77157,1.90088,1.26563,1.5496,70.03,-0.1882,0.0163,0.2044,889.4459,0.09554,-361.461077,-361.453828,-361.452884,-361.492236,27.604,-1399.74667576,-1406.752813745,-1413.864373242,-1312.29074643 +gdb_115986,COC1OCC=C1C#C,2.19833,1.52302,0.96097,0.6421,80.66,-0.239,-0.0283,0.2107,1218.92,0.134143,-421.792553,-421.78363,-421.782686,-421.826531,32.305,-1715.4884967631,-1724.9990231671,-1734.481939175,-1600.670037488 +gdb_61882,CC(CC=O)CC1CO1,5.32341,0.64224,0.60226,3.5829,80.29,-0.2494,-0.0217,0.2276,1818.793,0.179462,-424.216152,-424.205899,-424.204955,-424.252792,35.962,-1980.6154418261,-1992.845592236,-2004.700492264,-1840.725487965 +gdb_7157,COCC(C)C#CC,4.45901,0.82292,0.72337,1.1243,81.4,-0.2431,0.0626,0.3057,1613.3423,0.173882,-348.976815,-348.966191,-348.965246,-349.014316,35.579,-1870.953224004,-1882.062015831,-1893.323919854,-1740.986697469 +gdb_52585,CC#CC(C#C)C1CC1,2.02522,1.06984,0.7296,0.7887,90.41,-0.2458,0.0424,0.2883,1582.7953,0.156209,-348.678189,-348.667848,-348.666903,-348.715178,36.556,-1916.733143099,-1927.1322222471,-1937.800502756,-1790.945198995 +gdb_49566,O=CC1C2NC2C11CN1,2.17766,1.76123,1.16905,2.9506,73.31,-0.2331,-0.025,0.2082,1060.6303,0.135885,-417.929582,-417.921636,-417.920692,-417.962752,29.86,-1640.600317685,-1650.7232928731,-1660.206208881,-1524.9146409721 +gdb_102670,CCC(CC)CCC#C,2.13368,0.78716,0.61243,0.9021,95.9,-0.2566,0.0591,0.3157,1911.2564,0.226061,-352.336041,-352.324359,-352.323415,-352.373776,42.174,-2328.5133340251,-2343.4022400681,-2357.629124116,-2163.0806263191 +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_64894,CC1(CC1(O)C#N)C#C,2.01733,1.7171,1.10395,3.7442,76.42,-0.2628,0.009,0.2719,1109.9901,0.120793,-400.709571,-400.700085,-400.699141,-400.743335,35.123,-1651.488226344,-1659.756912437,-1668.64683244,-1543.168877782 +gdb_34318,C#CC12CCC1=CCO2,2.38688,1.81674,1.32462,1.6912,81.01,-0.237,-0.001,0.2361,1009.2768,0.135359,-384.621716,-384.613907,-384.612962,-384.653839,30.615,-1744.9625944931,-1755.1727934321,-1764.655081931,-1629.2361296951 +gdb_89288,CC1CC2(O)CC(=O)C12,2.16,1.74354,1.15367,3.1752,75.33,-0.2368,-0.0218,0.215,1103.2748,0.157197,-423.020672,-423.011842,-423.010898,-423.05423,33.812,-1858.2926024201,-1869.638592649,-1880.307500667,-1729.839627593 +gdb_133596,FC(F)(F)C1CN=CO1,3.22268,1.32874,1.18164,1.3713,50.66,-0.2696,0.0063,0.2758,993.9573,0.086924,-584.264994,-584.25759,-584.256645,-584.297893,26.406,-1300.314109656,-1307.2217287281,-1314.3320332071,-1211.0020087041 +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_62574,CC1(O)C2C(=O)OC12C,2.5038,1.53919,1.20802,3.994,69.66,-0.2654,0.0038,0.2692,1068.3734,0.133099,-458.968334,-458.959472,-458.958528,-459.001274,33.513,-1689.1168035291,-1698.664980473,-1708.147896481,-1573.39096624 +gdb_62926,CC1(C)C2CCCC1O2,2.54266,1.54884,1.46632,1.6396,83.68,-0.2356,0.0778,0.3134,1079.2982,0.207451,-388.293072,-388.284536,-388.283592,-388.325491,34.573,-2165.2166669551,-2180.3019833151,-2193.342875353,-2009.5630595051 +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_55899,CC(=O)CC1OC1C=O,3.82056,0.76977,0.6912,2.7858,70.93,-0.2605,-0.0444,0.2161,1596.8056,0.131519,-458.966702,-458.957004,-458.95606,-459.00308,33.211,-1688.0927088411,-1697.116288261,-1706.599204269,-1574.524247494 +gdb_99807,CC(C[NH3+])(C#C)C([O-])=O,1.99481,1.54629,1.12147,6.2202,73.66,-0.2497,0.0263,0.2759,1151.9224,0.145968,-439.082952,-439.073265,-439.07232,-439.117173,36.02,-1748.7696915961,-1758.6887263591,-1768.7640108631,-1627.1101292031 +gdb_71866,CC12CN3CC(=O)C1C23,3.01213,1.59412,1.27832,2.8852,76.08,-0.2178,-0.013,0.2048,1023.5671,0.148727,-401.931668,-401.924299,-401.923354,-401.963258,29.433,-1790.513472803,-1801.8877009371,-1811.962985441,-1667.458957903 +gdb_2452,O=C1CC2CC2O1,6.12345,2.52555,2.07123,4.1716,52.89,-0.2705,0.0094,0.2799,621.8816,0.103223,-344.483775,-344.478315,-344.47737,-344.513008,20.989,-1329.766244571,-1337.8943686481,-1345.005928145,-1243.5954536731 +gdb_45929,N=C1NCC(=O)OC1=N,3.02761,1.51496,1.02947,1.8118,66.56,-0.2523,-0.06,0.1923,1068.2589,0.102746,-470.049835,-470.042284,-470.041339,-470.082528,27.832,-1431.122753269,-1438.826681262,-1446.529981746,-1334.63006683 +gdb_56888,CC(C#N)N1CC(C)C1,3.00561,1.05298,0.91073,3.1612,83.38,-0.2338,0.0326,0.2664,1376.4188,0.182107,-383.267767,-383.258058,-383.257114,-383.302475,35.528,-1988.805061785,-2001.376577091,-2013.231477119,-1847.5985940421 +gdb_32225,Cc1ccccc1NC,2.45714,1.51153,0.94843,1.8289,92.27,-0.1887,0.0147,0.2034,1258.6465,0.172799,-366.083225,-366.07451,-366.073566,-366.116176,33.751,-2021.950087165,-2034.257421182,-2045.519325205,-1886.634673914 +gdb_1263,CCC#CC(=O)N,7.67229,1.09743,0.97167,3.9461,64.39,-0.2494,-0.015,0.2344,1161.1068,0.111834,-324.588418,-324.579753,-324.578809,-324.623838,28.356,-1383.159730363,-1390.165240839,-1397.87042385,-1294.133773515 +gdb_114887,CCC1CC2CCCC12,2.92499,1.14676,1.03242,0.1319,91.57,-0.2713,0.0772,0.3486,1338.1517,0.231789,-352.371481,-352.362695,-352.361751,-352.404887,35.124,-2350.7522529851,-2367.4584250921,-2381.68530914,-2182.603058818 +gdb_7329,CCNC(=O)C(=O)N,4.25995,1.18425,0.98553,0.3577,63.65,-0.2393,-0.0281,0.2112,1181.5678,0.130549,-417.136716,-417.127817,-417.126873,-417.171225,31.149,-1537.750965076,-1546.386116425,-1555.276663937,-1431.776617647 +gdb_93817,CC1CCC(C)C(C)=C1,2.19836,1.33928,0.98936,0.2421,95.81,-0.2262,0.0323,0.2585,1364.9204,0.229639,-352.393164,-352.383308,-352.382364,-352.427294,38.424,-2364.3585306321,-2380.3932681091,-2394.620152157,-2196.6636529811 +gdb_126491,CCc1c(non1)OC,2.10471,1.58036,0.96453,3.6215,71.01,-0.2618,-0.0289,0.2329,1224.1908,0.135038,-455.107371,-455.098469,-455.097524,-455.14169,31.361,-1615.488662523,-1625.011111598,-1634.4934000971,-1500.267969979 +gdb_18507,O=CNC1CC2OC12,5.76757,1.25511,1.17592,2.5854,62.85,-0.249,0.0266,0.2756,1003.4631,0.119191,-399.781271,-399.77414,-399.773195,-399.813481,25.976,-1463.652819829,-1472.509481855,-1480.806405853,-1363.2294170141 +gdb_62541,CC1(O)C(OC1=N)C#C,2.4321,1.44531,1.1989,2.3421,73.01,-0.2706,0.0029,0.2735,1088.5012,0.121269,-437.84583,-437.836712,-437.835767,-437.879512,33.766,-1600.3161224121,-1608.815104308,-1617.704396802,-1491.68929444 +gdb_116963,C1CC1CC#CCCO,7.47202,0.45128,0.43818,1.3357,89.01,-0.2417,0.0568,0.2985,2490.452,0.18101,-387.045997,-387.035419,-387.034475,-387.084211,36.925,-2010.5175006941,-2022.5443381881,-2034.399238216,-1871.8712696711 +gdb_90100,CC1OC23CC(C2O)C13,2.92389,1.46836,1.29727,2.7771,76.51,-0.2394,0.0612,0.3007,1060.1963,0.158562,-422.88097,-422.873016,-422.872072,-422.912873,32.051,-1770.6283401021,-1782.524028215,-1793.192936233,-1641.1368378801 +gdb_32598,CCn1cc(cc1N)O,2.69233,1.22697,0.89996,2.3402,79.74,-0.1713,0.0541,0.2254,1310.6149,0.159147,-419.233482,-419.22368,-419.222736,-419.268481,35.828,-1830.957682871,-1841.693106843,-1852.362014861,-1703.048758347 +gdb_60640,CC(C1CCC1)C(N)=O,2.62337,1.09325,0.91161,3.297,82.57,-0.2396,0.0353,0.2749,1382.4798,0.193653,-404.381859,-404.371559,-404.370614,-404.418249,37.194,-2072.3271371941,-2085.4163474251,-2097.863615949,-1925.5427419501 +gdb_55359,CC(=O)C1OCC2CC12,3.1517,1.28018,1.1743,3.6143,75.43,-0.236,-0.0103,0.2257,1139.8433,0.158754,-423.035216,-423.026678,-423.025734,-423.068996,31.709,-1867.419093316,-1878.9483161731,-1889.617224191,-1739.105425487 +gdb_16347,OCC12NC1CC2O,3.13318,1.82694,1.44417,2.9771,64.03,-0.2444,0.0587,0.3031,906.6891,0.142311,-400.943023,-400.9351,-400.934156,-400.975527,29.602,-1564.811035683,-1574.947816069,-1584.431359586,-1451.201158742 +gdb_90406,CC1CC2C(C)(O)C12C,2.16086,1.5216,1.29918,1.4379,86.07,-0.2332,0.069,0.3022,1168.2978,0.203811,-388.272424,-388.262432,-388.261488,-388.306108,38.884,-2152.2598611231,-2166.4315243791,-2179.472416417,-1997.4000525581 +gdb_124213,CC(=N)Nc1nc[nH]n1,4.96361,1.01327,0.84593,3.7542,73.4,-0.2208,0.0014,0.2223,1311.8485,0.126921,-430.2868,-430.278536,-430.277592,-430.320395,29.96,-1555.278546464,-1564.312166028,-1573.202086031,-1445.876744877 +gdb_50090,O=CC1CC1OC1CC1,2.42662,1.22183,0.89854,2.9966,77.37,-0.2409,-0.017,0.2239,1314.6385,0.157183,-422.992254,-422.983286,-422.982342,-423.026981,32.991,-1840.4600516581,-1851.719445645,-1862.388353663,-1712.7406348521 +gdb_87991,CC1NC11CCC1(C)O,2.52984,1.27695,1.19499,2.672,82.7,-0.2306,0.0655,0.2961,1211.9115,0.192531,-404.322538,-404.312713,-404.311769,-404.356584,37.652,-2035.102675805,-2048.489952811,-2060.937848844,-1886.847399465 +gdb_72592,CC12CNC1(C)C(=O)O2,2.18955,1.67121,1.49496,3.3478,71.94,-0.238,0.0053,0.2432,1015.7297,0.146719,-439.098113,-439.089475,-439.088531,-439.130992,32.483,-1758.2833555451,-1768.8606472491,-1778.936559262,-1635.781676074 +gdb_57734,CC(O)(COC=N)C=O,3.23343,0.85635,0.79098,1.0599,71.34,-0.2622,-0.0368,0.2254,1477.157,0.143341,-476.222952,-476.212385,-476.211441,-476.260185,36.057,-1699.9450988331,-1709.311298167,-1719.38721018,-1579.919569876 +gdb_100760,CCC(O)C(C)C(C)C,2.67935,0.86488,0.79039,1.328,92.38,-0.2597,0.0713,0.331,1676.6855,0.24935,-390.705709,-390.69367,-390.692726,-390.742776,44.623,-2423.4648583601,-2439.906221669,-2455.319097727,-2243.985989198 +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_8190,CC1(C)C2OCC12O,2.70483,2.24465,1.62636,1.2204,67.84,-0.2228,0.0609,0.2836,869.586,0.151828,-384.893086,-384.884856,-384.883912,-384.924871,31.618,-1682.079290094,-1692.9126054701,-1702.989144992,-1561.640860215 +gdb_44080,N=C1OC23CCC2OC13,3.90823,1.49088,1.22902,3.3508,70.16,-0.2522,0.0003,0.2525,998.7439,0.125164,-437.831677,-437.82482,-437.823875,-437.862911,27.235,-1591.4349875351,-1601.35276728,-1610.242059774,-1481.272017531 +gdb_113272,COC1CC1(C)OC=N,3.6224,0.85306,0.84594,2.4283,78.64,-0.2482,0.0228,0.2711,1474.8587,0.167831,-440.254404,-440.244255,-440.243311,-440.289739,36.316,-1856.0147447501,-1867.420975843,-1878.682879866,-1721.683265611 +gdb_18519,CCCC1CC2CC12,5.18968,1.02605,0.97028,0.2756,81.93,-0.2488,0.0891,0.3378,1312.9632,0.20095,-313.047352,-313.038896,-313.037952,-313.080535,32.231,-2051.549059186,-2065.7960235221,-2078.244547064,-1905.758010689 +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_103566,CCC1(C)OC(=N)C1C,2.31165,1.2381,1.12351,2.9065,83.66,-0.255,0.0329,0.2878,1274.0361,0.192522,-404.370872,-404.360769,-404.359825,-404.405612,37.733,-2065.4326958111,-2078.645525315,-2091.093421348,-1917.6129107171 +gdb_139,C#CC1CC1,15.9285,3.34091,3.17008,0.8635,48.65,-0.2425,0.0503,0.2928,429.6736,0.090505,-193.963318,-193.958152,-193.957208,-193.990986,18.785,-1084.22260038,-1090.758106615,-1096.685556629,-1015.836042051 +gdb_64976,CC1(CC1)C(=N)OC=O,3.50634,1.01311,0.85495,2.1493,75.47,-0.2757,-0.0262,0.2495,1350.8662,0.145629,-439.102779,-439.093487,-439.092543,-439.138157,33.559,-1761.211312539,-1771.378213357,-1781.45412537,-1640.277778059 +gdb_92351,OC1CC2CCC(C1)O2,2.3821,1.67544,1.6194,1.0912,75.78,-0.2464,0.0574,0.3038,989.332,0.186169,-424.247084,-424.239391,-424.238447,-424.278877,31.385,-2000.025550214,-2013.8621236641,-2025.717023692,-1857.0940602301 +gdb_20261,C1C2C3C2C2OC3C12,4.03793,2.77969,2.43617,1.8822,65.13,-0.2365,0.0919,0.3284,645.3265,0.134664,-346.576507,-346.571639,-346.570695,-346.605114,21.669,-1620.44159106,-1631.6081137151,-1640.498661227,-1511.6359230231 +gdb_60555,OC(C1CC1)C1(O)CC1,2.82196,1.20964,0.96764,2.561,78.53,-0.2437,0.0683,0.312,1283.0247,0.180771,-424.18985,-424.180158,-424.179213,-424.224281,36.994,-1964.110700108,-1976.692883067,-1988.547155586,-1822.8345788661 +gdb_133740,COC(C#N)C(F)(F)F,2.13446,1.43635,1.03597,3.3821,52.06,-0.3091,-0.0064,0.3027,1113.4431,0.083663,-584.242805,-584.23379,-584.232846,-584.277562,30.44,-1286.390312455,-1292.287014528,-1299.397946516,-1198.2441232251 +gdb_133745,CCC(C)(N)C(F)(F)F,2.35126,1.21465,1.17024,0.9411,63.85,-0.255,0.0736,0.3286,1174.2644,0.154161,-550.728325,-550.718254,-550.71731,-550.762992,37.305,-1726.7064751561,-1737.272471698,-1747.941379716,-1598.6469484721 +gdb_21080,Cn1c(ccn1)CO,3.47102,1.81584,1.21029,3.6966,67.37,-0.2274,0.029,0.2564,961.4718,0.131189,-379.932574,-379.92437,-379.923426,-379.966307,28.314,-1546.325875561,-1555.397773174,-1564.288320686,-1440.12060482 +gdb_48722,O=CC12CN1C1CC1C2,3.63722,1.36016,1.16343,2.95,75.86,-0.2417,-0.0253,0.2164,1072.5318,0.14856,-401.920337,-401.91295,-401.912006,-401.952122,29.416,-1783.403168324,-1794.766101296,-1804.842013309,-1660.471017679 +gdb_114917,CC1=CCC(CO)C1O,3.18379,1.07683,0.87461,0.895,80.78,-0.2395,0.0198,0.2593,1368.4127,0.181903,-424.236877,-424.227099,-424.226155,-424.271458,36.352,-1993.6205658511,-2006.1487830361,-2018.003683064,-1852.4385709591 +gdb_121580,CC(=O)C(=N)NCCO,3.30222,0.84521,0.69077,3.386,76.03,-0.2309,-0.0441,0.1869,1619.7515,0.157309,-456.365773,-456.355246,-456.354302,-456.402715,36.415,-1777.295623227,-1787.5754756651,-1798.2443836831,-1650.349925018 +gdb_88011,CC1OC11COC11CC1,2.98904,1.29425,1.11195,1.8482,76.25,-0.2319,0.0711,0.303,1175.8039,0.157094,-422.971727,-422.963057,-422.962112,-423.00504,32.856,-1827.579174415,-1839.0255660841,-1849.693846593,-1698.9724598831 +gdb_43961,O=C1CC23CC12N=CN3,3.13375,1.74597,1.52213,5.3498,69.39,-0.2281,-0.0165,0.2115,885.5687,0.11404,-416.778786,-416.772041,-416.771097,-416.809741,27.1,-1546.3170904351,-1555.4165984441,-1563.713522442,-1442.612443059 +gdb_105251,CCC1(CC1C)N1CC1,2.04628,1.38066,1.04417,1.0627,90.21,-0.2219,0.0844,0.3063,1319.4809,0.215999,-368.368258,-368.358168,-368.357224,-368.402981,38.523,-2200.1256201341,-2215.1243402521,-2228.758228295,-2039.1802292871 +gdb_84682,CC12OCC1C=CC2O,2.12957,1.93939,1.49765,2.746,75.34,-0.2457,0.0086,0.2543,987.7979,0.159993,-423.022483,-423.014543,-423.013598,-423.05456,31.574,-1859.4290212191,-1871.333494458,-1882.001774967,-1730.046705563 +gdb_4328,c1c(ncoc1=O)O,4.26469,1.91886,1.32341,3.8272,56.02,-0.2532,-0.0591,0.1941,818.0404,0.073577,-434.607643,-434.601583,-434.600639,-434.63795,22.661,-1218.7090742421,-1224.682959922,-1230.608527409,-1143.577421672 +gdb_105930,OCC12C3C1C1C3CN21,3.28537,1.66133,1.41717,1.6908,73.93,-0.2234,0.0612,0.2846,953.4613,0.14921,-401.844879,-401.837831,-401.836887,-401.876584,28.398,-1736.0525942021,-1747.6282527251,-1757.704164738,-1613.0702428371 +gdb_60490,CC(C)COCCC=O,5.80767,0.48875,0.4678,2.8235,85.14,-0.2537,-0.0254,0.2284,2357.236,0.201743,-425.436047,-425.424564,-425.423619,-425.474592,39.253,-2118.258913467,-2131.494333295,-2144.534597824,-1966.193402479 +gdb_21943,c1cnoc1CCO,6.88404,1.07093,0.98112,2.5196,63.49,-0.2547,-0.0098,0.2449,1144.4836,0.119246,-399.790492,-399.782884,-399.78194,-399.823451,26.681,-1469.439080318,-1477.9964205511,-1486.293972058,-1369.4856817441 +gdb_97817,CCC#CC1OC2CC12,5.06241,0.70298,0.67165,1.7086,85.62,-0.2313,0.0288,0.2601,1745.9634,0.158059,-385.818061,-385.80896,-385.808016,-385.853575,33.036,-1867.828229184,-1879.0047919831,-1889.673700001,-1740.858685633 +gdb_45711,O=C1NC=C2CCCC12,3.19095,1.49163,1.07533,3.3411,78.24,-0.2058,-0.0009,0.2049,1102.0368,0.150664,-402.004306,-401.996816,-401.995872,-402.036425,29.234,-1836.094471545,-1847.3927710901,-1857.468683103,-1713.371908906 +gdb_16912,OC1CCC2CC2C1,3.61215,1.72427,1.34266,1.4675,73.71,-0.2554,0.0746,0.33,964.8642,0.179613,-349.00749,-349.000072,-348.999128,-349.038804,29.851,-1890.2020625791,-1903.3226482601,-1914.585179792,-1756.3531378611 +gdb_27538,Cc1nc(co1)N2CC2,4.20387,1.10619,0.94512,1.0028,76.42,-0.2247,0.0095,0.2342,1253.332,0.136526,-418.015273,-418.007144,-418.0062,-418.048787,29.718,-1694.372191404,-1704.380332445,-1713.863248453,-1578.902377787 +gdb_44417,N=C1OC2C3CCC12N3,3.62151,1.45308,1.43023,2.4939,75.0,-0.2454,0.0052,0.2507,966.4928,0.137822,-417.880175,-417.873369,-417.872425,-417.911138,28.017,-1609.596980522,-1620.43531597,-1629.918231978,-1492.526391446 +gdb_123704,C1C2OC3=CC=NN3C12,4.08284,1.71182,1.32492,2.5922,70.14,-0.2174,0.0314,0.2488,915.4227,0.116066,-416.795701,-416.789598,-416.788654,-416.826139,24.792,-1556.9314051701,-1566.4337739571,-1574.730697955,-1452.9023356411 +gdb_116380,CCC1CCCCC1=O,2.68053,1.22643,0.93517,2.7961,85.73,-0.2336,-0.0103,0.2233,1350.8571,0.206968,-388.342973,-388.333708,-388.332763,-388.377016,35.424,-2196.529993564,-2211.1578558631,-2224.198120392,-2041.8954607301 +gdb_5903,CC(C)(CC#C)C#C,3.90792,1.25429,1.20342,0.1669,79.54,-0.2575,0.0377,0.2952,1082.9212,0.149583,-310.609538,-310.599995,-310.599051,-310.642967,35.698,-1777.502073688,-1787.512724765,-1797.589264287,-1658.607315949 +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_103492,CCC1(O)C2CCCC12,2.44368,1.34334,1.15753,1.3933,84.57,-0.2421,0.0701,0.3121,1220.8392,0.206375,-388.293631,-388.284286,-388.283342,-388.327529,36.233,-2165.5674444861,-2180.145106065,-2193.185998103,-2010.841922847 +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_114084,COC1CC2(C)CC1O2,3.51302,1.16855,1.0625,2.498,78.98,-0.2365,0.0877,0.3242,1240.7002,0.18202,-424.202615,-424.193914,-424.19297,-424.23573,33.648,-1972.1208524931,-1985.324896871,-1997.179796899,-1830.0189294071 +gdb_99105,CCC(=O)CC1(C)CO1,2.82137,1.03376,0.8991,2.5627,79.12,-0.2403,-0.0123,0.228,1408.4677,0.179176,-424.236868,-424.226546,-424.225601,-424.272943,37.06,-1993.6149182701,-2005.801770559,-2017.656043078,-1853.370421824 +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_120596,COCC1NC1(C)C#N,3.87475,0.77397,0.7213,3.7053,78.9,-0.2673,0.0155,0.2829,1612.6522,0.157442,-419.183705,-419.173592,-419.172648,-419.219473,35.283,-1799.722167378,-1810.2624360511,-1820.931344069,-1672.295797275 +gdb_15935,O=CC12CNC1CN2,3.47213,1.96119,1.54546,1.9067,65.54,-0.2298,-0.0342,0.1956,842.8642,0.131528,-379.870533,-379.8634,-379.862456,-379.902101,26.668,-1507.3945896921,-1517.1385494441,-1526.029096956,-1399.8307619661 +gdb_98162,CC(C)(C#C)C(=O)NC,2.12451,1.35418,1.01331,2.9006,82.7,-0.241,0.0335,0.2745,1280.9026,0.167501,-403.157541,-403.146586,-403.145642,-403.193881,39.286,-1931.908193246,-1942.809279594,-1954.071183617,-1798.463384324 +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_47242,C1CC(=O)CC=CC=C1,2.10106,1.75481,1.26341,2.6477,83.71,-0.2296,-0.023,0.2066,1075.8687,0.160705,-385.917531,-385.909461,-385.908517,-385.950215,31.274,-1930.246549414,-1942.0700739921,-1952.73898201,-1801.501155393 +gdb_119949,CC1C(CCO)N1C=O,2.51178,0.93426,0.80776,3.6643,77.61,-0.2461,0.0094,0.2555,1490.5049,0.168826,-440.274705,-440.264443,-440.263499,-440.310592,35.926,-1868.7538049591,-1880.0891275351,-1891.3510315581,-1734.7687107881 +gdb_126862,CCN=C1C=CNN=C1,4.0699,1.01718,0.8719,3.2494,88.5,-0.1989,-0.0305,0.1684,1348.4741,0.149543,-398.132987,-398.124593,-398.123649,-398.166689,31.314,-1755.9678473351,-1766.6982512351,-1776.774163248,-1633.8784412771 +gdb_100024,COC(C)(C)C1(C)CN1,2.29998,1.37015,1.15915,2.6579,85.03,-0.2308,0.0744,0.3052,1241.9927,0.214774,-405.520981,-405.510085,-405.509141,-405.556549,40.934,-2159.2848243781,-2173.7771447331,-2187.411032776,-1998.6136549641 +gdb_133169,CC1=CC(=N)C(F)=NN1,3.21653,1.35474,0.95896,4.9072,75.19,-0.2097,-0.0309,0.1788,1151.008,0.113278,-458.109952,-458.102001,-458.101056,-458.142555,29.716,-1508.6201147691,-1516.962219415,-1525.2585159041,-1405.7287190571 +gdb_118533,COC(CCO)CC#C,3.13295,0.76377,0.65102,1.1957,81.54,-0.2423,0.0455,0.2878,1724.5616,0.178485,-424.175149,-424.163773,-424.162828,-424.213248,39.414,-1954.885690299,-1966.4111481021,-1978.265420621,-1815.9112720691 +gdb_15670,COC1CC=CC1O,3.28042,1.88575,1.33395,1.4122,69.13,-0.245,0.0179,0.2629,945.3933,0.154025,-384.935798,-384.927794,-384.92685,-384.968507,29.844,-1708.881454502,-1719.856586912,-1729.933126434,-1589.022842939 +gdb_79714,OC1C2C3NC3C1C2O,2.83373,1.69437,1.35826,4.2772,70.35,-0.2352,0.0678,0.303,970.5591,0.150228,-439.021112,-439.014132,-439.013187,-439.051996,29.513,-1709.9645350361,-1721.582236662,-1731.657521166,-1586.21097511 +gdb_46807,N=C1OCC2CC12C#C,2.65706,1.64467,1.19105,3.3448,76.96,-0.2485,0.0176,0.2661,1037.8338,0.124683,-400.720436,-400.712687,-400.711743,-400.752566,30.078,-1658.306111629,-1667.664780855,-1676.554700858,-1548.961413361 +gdb_131062,c1c(n[nH]n1)CNC=O,4.02248,1.05251,0.89514,3.494,66.85,-0.2579,-0.0067,0.2512,1235.9662,0.115438,-450.153378,-450.145398,-450.144454,-450.187391,27.912,-1483.825979161,-1492.149258537,-1500.446182535,-1381.424040469 +gdb_72595,CC12COC1(C)C(=O)C2,2.22512,1.60366,1.42573,3.677,75.65,-0.23,-0.0291,0.2009,1051.6056,0.156666,-423.020402,-423.011353,-423.010409,-423.053929,33.816,-1858.1231749901,-1869.331740748,-1880.000648766,-1729.650747384 +gdb_50049,O=CC1CC1C#CC#N,3.12837,0.78316,0.65665,5.3586,83.81,-0.2673,-0.0554,0.2119,1596.045,0.099725,-399.532468,-399.523897,-399.522953,-399.566817,29.999,-1540.6971198311,-1547.7628711711,-1555.466799164,-1446.1158258061 +gdb_124037,c1c2c([nH]n1)C=CCO2,3.77664,1.63077,1.16157,3.1358,75.49,-0.1972,-0.0277,0.1695,986.0132,0.116563,-416.824491,-416.817916,-416.816972,-416.855398,25.965,-1574.99738928,-1584.203573819,-1592.500497817,-1471.262621472 +gdb_130484,c1conc-2cncc12,4.05821,1.67229,1.18428,3.2221,76.98,-0.2177,-0.0933,0.1244,935.9572,0.091878,-415.592906,-415.586953,-415.586008,-415.623129,23.847,-1430.0183374291,-1437.837727078,-1444.948031557,-1339.225315237 +gdb_94979,OC1CCC2C3CC12C3,2.5865,1.73608,1.3026,1.4575,82.26,-0.2592,0.0728,0.332,1046.5373,0.185055,-387.027668,-387.020103,-387.019159,-387.059565,31.248,-1999.0158882331,-2012.9334103441,-2024.788310372,-1856.4056828571 +gdb_110932,CCC1C2OC(CO)C12,2.65275,1.09542,0.93759,2.4358,78.66,-0.2416,0.064,0.3055,1359.256,0.181884,-424.176593,-424.167278,-424.166334,-424.211211,34.76,-1955.7918132951,-1968.610567147,-1980.4654671751,-1814.633036236 +gdb_14280,CC1C2CC(=O)CN12,3.47766,1.80211,1.73775,2.1309,67.14,-0.2251,-0.0232,0.2019,844.4888,0.142603,-363.86488,-363.857665,-363.856721,-363.896303,27.718,-1652.4514526591,-1663.0331369261,-1672.516680443,-1538.419262161 +gdb_32097,CCc1cc(ccn1)C,3.21378,1.12038,0.88961,2.1545,90.01,-0.2448,-0.0154,0.2294,1375.6967,0.171988,-366.092037,-366.082983,-366.082039,-366.127195,33.02,-2027.479696473,-2039.5743049391,-2050.836208962,-1893.549195585 +gdb_19747,C1OC2C3COC2C13,4.86115,2.02656,2.02639,1.5207,62.85,-0.2204,0.0872,0.3076,725.1953,0.133801,-383.709223,-383.703762,-383.702818,-383.738495,22.776,-1567.0462227411,-1577.8400050501,-1586.730552562,-1458.401824517 +gdb_7631,CC(C)C1CC(=O)C1,4.59988,1.15894,0.97449,2.9631,75.73,-0.239,-0.0158,0.2233,1217.2004,0.174989,-349.025054,-349.016185,-349.015241,-349.058609,33.004,-1901.2236306551,-1913.4337007771,-1924.696232309,-1768.780953606 +gdb_27063,Cc1c(cc[nH]1)OC=O,3.18075,1.13631,0.86884,5.4712,73.9,-0.2117,0.0061,0.2178,1279.1185,0.123954,-437.94466,-437.935968,-437.935024,-437.979005,30.862,-1662.3328368821,-1671.099137612,-1679.989057615,-1554.122047377 +gdb_64297,CC1(CCC=C1C#N)C,2.26563,1.50589,1.13847,4.3954,86.87,-0.2584,-0.0382,0.2202,1162.8087,0.170961,-366.059185,-366.050073,-366.049129,-366.092714,34.559,-2006.8647708051,-2018.9229837491,-2030.184887772,-1871.9120577561 +gdb_18544,N=C1OC2CC=CC12,4.2905,2.01612,1.61215,2.7492,67.05,-0.2534,0.0043,0.2577,797.7564,0.121188,-362.674518,-362.668369,-362.667425,-362.704784,24.134,-1533.340204315,-1542.813707688,-1551.111259195,-1431.952947676 +gdb_125778,Cc1c(=O)nc(on1)O,3.29568,1.45511,1.01571,3.7023,63.43,-0.2629,-0.0701,0.1928,1076.024,0.088273,-489.899603,-489.891883,-489.890938,-489.932174,28.13,-1349.1217596761,-1355.831085904,-1362.941390383,-1259.290081272 +gdb_94912,CC1COC2C(C#N)C12,2.11319,1.74518,1.39192,4.3561,75.05,-0.2502,0.0261,0.2763,1023.5868,0.149011,-401.953219,-401.945187,-401.944243,-401.985728,30.599,-1804.0369192621,-1814.995108929,-1825.071020942,-1681.559085133 +gdb_10606,CCC1(CC)OC1C,2.46904,1.68283,1.18743,1.7363,78.09,-0.2528,0.0786,0.3314,1137.1078,0.197761,-350.204628,-350.194647,-350.193703,-350.23965,36.184,-2013.5653119071,-2026.854697509,-2039.303221051,-1868.672228789 +gdb_64665,OC1(CC#C)C2CCC12,3.94293,1.04253,1.02977,1.0888,80.92,-0.2452,0.0443,0.2895,1245.7466,0.157853,-385.824117,-385.815335,-385.81439,-385.857421,34.136,-1871.6284236881,-1883.005161858,-1893.673442367,-1743.272085247 +gdb_30128,CC1CC1C1=COC=C1,3.54158,1.07673,1.01761,0.8441,81.07,-0.2171,0.022,0.2391,1253.5824,0.160233,-385.907399,-385.899163,-385.898219,-385.941009,31.353,-1923.8886282261,-1935.6079863101,-1946.276894328,-1795.7243075391 +gdb_32152,COc1cc(ccn1)O,3.88906,1.15454,0.89525,1.7474,76.17,-0.2283,-0.0053,0.223,1247.0852,0.125676,-437.950537,-437.942645,-437.941701,-437.982977,29.769,-1666.020707275,-1675.289015205,-1684.178935208,-1556.6145131251 +gdb_119853,OCCC1=CCC2NC12,4.03191,0.86295,0.78093,2.7936,81.51,-0.2264,0.0191,0.2455,1495.7824,0.171884,-403.124341,-403.115578,-403.114634,-403.158494,32.868,-1911.0748944461,-1923.3514805221,-1934.613384545,-1776.2577233411 +gdb_32691,CCN=c1ccocn1,4.61324,0.96232,0.83657,2.5178,83.04,-0.2281,-0.028,0.2,1377.4239,0.137016,-418.033894,-418.025689,-418.024745,-418.067837,29.938,-1706.057036493,-1716.0174868501,-1725.500402858,-1590.856424237 +gdb_120244,COCC1C2NC2C1=O,3.14426,1.02918,0.85491,2.9412,73.84,-0.2398,-0.0209,0.2189,1369.1379,0.146425,-439.035186,-439.026331,-439.025387,-439.069664,31.739,-1718.7960967021,-1729.2372189531,-1739.313130966,-1597.2978041221 +gdb_47640,C1C=CC=CC(=O)CN1,2.40506,1.6977,1.13304,2.9898,82.55,-0.2149,-0.0679,0.147,1080.1319,0.150267,-401.956304,-401.948512,-401.947568,-401.988613,30.272,-1805.972784527,-1817.0815763541,-1827.157488367,-1683.369448598 +gdb_24842,c1coccc(=O)c1=O,2.72029,1.66143,1.03146,5.6914,70.5,-0.2461,-0.0834,0.1626,1045.9679,0.090137,-456.591501,-456.584306,-456.583361,-456.624111,26.29,-1453.3359443601,-1460.3759678311,-1467.4862723101,-1364.144952645 +gdb_77642,NC1C2(N)CNC12C#N,2.17133,1.4487,1.31159,4.2603,76.23,-0.221,0.008,0.229,1079.8059,0.137667,-414.138388,-414.12972,-414.128776,-414.171295,33.057,-1610.7528521,-1620.422138281,-1629.905054289,-1494.541950354 +gdb_64822,CC1(CC1)CC(=O)C=O,2.38377,1.29882,0.97011,1.0975,76.55,-0.2464,-0.0964,0.1501,1253.1782,0.156511,-423.036014,-423.026424,-423.02548,-423.071137,34.646,-1867.9198454981,-1878.7889288871,-1889.4578369051,-1740.4489222561 +gdb_36135,C#CCC12CC1CCC2,3.67853,1.0642,0.95879,0.7667,87.4,-0.2552,0.0553,0.3105,1304.3377,0.183175,-349.929513,-349.920901,-349.919957,-349.962786,34.026,-2074.098595101,-2087.3597427981,-2099.214642826,-1932.6078657811 +gdb_12230,CN=C1NC(C)C1O,3.39476,1.54791,1.24828,2.5583,71.26,-0.2305,0.0274,0.2579,1034.4681,0.152532,-381.109581,-381.100448,-381.099504,-381.143507,32.387,-1657.05674121,-1667.32278845,-1677.399327972,-1537.601617934 +gdb_3806,COc1nc[nH]n1,7.96097,2.20492,1.7457,3.0194,51.28,-0.2347,0.0127,0.2474,676.8123,0.092518,-356.710448,-356.704409,-356.703465,-356.740408,21.229,-1162.526310945,-1169.401299549,-1175.92049055,-1082.828902891 +gdb_80439,CN1C2CC(C)(C=O)C12,2.26534,1.68147,1.22818,2.0713,79.5,-0.2363,-0.024,0.2122,1094.5732,0.168948,-403.108094,-403.098979,-403.098035,-403.141658,34.302,-1900.879755723,-1912.935458631,-1924.197362654,-1765.692981817 +gdb_22061,CC(=NO)COC(=O)C,2.92072,0.95953,0.84731,1.6344,71.63,-0.2477,0.011,0.2588,1429.2089,0.143507,-476.220576,-476.209974,-476.20903,-476.257948,35.975,-1698.4541374491,-1707.798373968,-1717.874285981,-1578.515832243 +gdb_22664,C1CC(=NO)C=C1CO,2.69835,1.07171,0.77808,3.0372,82.56,-0.2096,-0.0182,0.1914,1421.7511,0.146705,-439.059019,-439.049689,-439.048745,-439.09404,33.517,-1733.7515186991,-1743.8945741751,-1753.970486188,-1612.5939635061 +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_118993,CC1(CCO)CCOC1,3.29231,0.86576,0.85725,1.1205,81.08,-0.2458,0.0728,0.3186,1487.2713,0.205603,-425.426873,-425.416802,-425.415858,-425.462642,36.943,-2112.5021459011,-2126.6236084371,-2139.6645004751,-1958.694669929 +gdb_129124,N=C1N=CC=NNC1=O,2.54546,1.89154,1.20781,4.2843,71.47,-0.2613,-0.094,0.1673,961.2105,0.091187,-448.923342,-448.916211,-448.915267,-448.955371,26.281,-1339.818938751,-1346.89786778,-1354.008799768,-1249.542983975 +gdb_102849,COC(CC=O)CC#C,3.03335,0.83024,0.70642,2.6648,79.08,-0.2424,-0.0229,0.2195,1585.5138,0.154345,-422.988137,-422.977299,-422.976355,-423.025926,36.959,-1837.8765971051,-1847.9625492621,-1858.63145728,-1712.0786128571 +gdb_71861,CC12CC3NC(=O)N1C23,2.97032,1.71749,1.36502,4.8421,71.88,-0.2447,0.0215,0.2662,969.1536,0.137729,-418.010258,-418.003113,-418.002169,-418.041574,28.617,-1691.2252337691,-1701.850843666,-1711.333759674,-1574.3761553701 +gdb_116832,CCCC#CC#CCC,10.84208,0.37466,0.36623,0.1306,110.27,-0.2237,0.0012,0.2249,3045.0837,0.180382,-349.928492,-349.917295,-349.916351,-349.966631,38.49,-2073.457908412,-2085.0969453441,-2096.951845372,-1935.0206378861 +gdb_27156,CC1=C(OC=N1)C1CN1,3.07389,1.32509,0.99826,1.0309,76.81,-0.2222,-0.0021,0.2201,1182.8495,0.13747,-418.018225,-418.01013,-418.009185,-418.051549,29.541,-1696.224597972,-1706.254074319,-1715.736362818,-1580.635557645 +gdb_10844,OC1CCC(=O)OC1,4.6293,1.47849,1.1743,3.827,60.92,-0.2623,0.0085,0.2707,974.7775,0.13133,-420.91601,-420.908518,-420.907574,-420.947987,27.732,-1560.1310735611,-1569.6497575821,-1578.540305094,-1452.9280635101 +gdb_103901,CCC1(C)NC1CC=O,3.4411,0.77231,0.70895,3.3094,84.67,-0.2373,-0.0181,0.2192,1672.8939,0.191648,-404.342782,-404.332202,-404.331258,-404.379426,37.849,-2047.805968001,-2060.7194757121,-2073.167371745,-1901.1809600431 +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_117293,CCCC(=O)NC(=O)N,4.82658,0.67326,0.60218,5.8391,74.89,-0.2455,-0.0026,0.2429,1846.5651,0.157813,-456.419962,-456.409496,-456.408552,-456.457124,36.47,-1811.2997084281,-1821.617838915,-1832.286746933,-1684.4920621991 +gdb_40073,C1OC11CC2CCC2=C1,4.47224,1.17354,1.0404,2.3736,83.68,-0.2306,0.0067,0.2373,1182.7128,0.160314,-385.854061,-385.846635,-385.845691,-385.885898,29.945,-1890.4185531841,-1902.6461935581,-1913.315101576,-1761.1416590401 +gdb_110706,COC1C2C=CC1C2=O,3.32793,1.30918,1.19728,2.4096,73.76,-0.2446,-0.004,0.2406,1083.9082,0.13539,-421.795743,-421.787833,-421.786889,-421.828418,29.859,-1717.4902504731,-1727.6364434941,-1737.119359502,-1601.854146971 +gdb_117648,COCC(C)([NH3+])C([O-])=O,2.61821,0.98761,0.97124,4.6483,71.73,-0.2487,0.0195,0.2682,1363.5055,0.169327,-477.449291,-477.438981,-477.438037,-477.484797,37.055,-1841.6322384701,-1852.9368131051,-1864.198717128,-1707.152039698 +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_88669,CN1CC1C1CC(O)C1,4.14547,0.81983,0.74574,0.7891,83.46,-0.223,0.0766,0.2997,1570.7939,0.193601,-404.299647,-404.290191,-404.289247,-404.334375,35.751,-2020.738367286,-2034.3571951131,-2046.805091146,-1872.9110520841 +gdb_57215,CC1(CN1)C(O)C(N)=O,2.55507,1.38614,1.04124,2.0741,71.64,-0.2305,0.0316,0.2621,1179.9331,0.159267,-456.356199,-456.346937,-456.345993,-456.3904,35.279,-1771.2878520611,-1782.361503384,-1793.030411402,-1642.622151683 +gdb_19080,CN1C2C1C1C2N1C,5.86155,1.40627,1.36772,2.094,73.75,-0.1888,0.066,0.2548,988.5598,0.152454,-343.857239,-343.84982,-343.848876,-343.888258,29.379,-1635.385717895,-1646.7279430701,-1656.804482592,-1514.362449628 +gdb_22462,C#CCCC(=NO)C#C,3.40288,0.78439,0.64243,0.6728,82.66,-0.2456,-0.0365,0.209,1644.6355,0.120058,-400.639605,-400.62965,-400.628706,-400.675143,35.658,-1607.58393165,-1615.5583160221,-1624.448236025,-1500.377784054 +gdb_51168,N=COC12CC1CCC2,4.1234,1.01537,0.92986,3.4451,81.1,-0.2552,0.0254,0.2806,1318.7865,0.172185,-403.149134,-403.140794,-403.13985,-403.1824,32.042,-1926.632725083,-1939.174747466,-1950.436651489,-1791.258953495 +gdb_107864,CNC12CN3C1C(=O)C23,2.71319,1.55527,1.18259,4.4271,73.36,-0.241,-0.0125,0.2285,1066.8723,0.13575,-417.906873,-417.899025,-417.898081,-417.939513,29.829,-1626.350215804,-1636.534686874,-1646.017602882,-1510.331959321 +gdb_132832,c1c(c(ncn1)C#N)F,3.05412,1.56459,1.03459,3.3778,66.29,-0.288,-0.0992,0.1888,1011.6183,0.067263,-455.743373,-455.73672,-455.735776,-455.774836,24.081,-1279.273732886,-1284.876133238,-1290.801073216,-1202.408900458 +gdb_40277,C1NC11CCCCC=C1,2.78615,1.36841,1.04473,1.2354,89.67,-0.2228,0.0141,0.2369,1224.9459,0.197321,-367.203272,-367.195011,-367.194067,-367.236326,32.976,-2096.938040174,-2111.3073687651,-2123.755264798,-1948.316298578 +gdb_53504,CC#CCC(O)C(C)O,4.30022,0.66734,0.64264,2.5434,84.53,-0.2491,0.0459,0.295,1839.594,0.179302,-424.209731,-424.19852,-424.197576,-424.247285,39.646,-1976.586206537,-1988.215203325,-2000.0701033531,-1837.269795902 +gdb_113055,CCC1CC(CO)C1=O,3.24505,0.9791,0.81709,3.2995,79.51,-0.2441,-0.0284,0.2157,1463.268,0.18144,-424.23945,-424.229679,-424.228735,-424.274612,35.712,-1995.235146508,-2007.7677562561,-2019.622656284,-1854.4177343451 +gdb_110468,OCC1C2C3C2C2C3N12,3.86951,1.44048,1.28645,2.9017,72.87,-0.2339,0.066,0.2999,1004.859,0.149867,-401.882523,-401.875703,-401.874759,-401.913737,28.043,-1759.6745429981,-1771.3932735731,-1781.469185586,-1636.3840847141 +gdb_21386,c1c2c([nH]n1)nno2,5.73061,2.27085,1.62637,2.412,54.41,-0.2664,-0.0688,0.1976,678.8484,0.06324,-409.59246,-409.587259,-409.586315,-409.62163,19.775,-1036.378176675,-1042.001912333,-1047.334483815,-966.806253845 +gdb_12045,OC1(CC2NC12)C#C,3.96673,1.73475,1.54345,2.2315,66.98,-0.2337,0.0299,0.2636,853.0498,0.117401,-362.568125,-362.560604,-362.55966,-362.599509,28.99,-1466.577639278,-1475.190200303,-1483.48775181,-1365.8919377011 +gdb_58046,CC(C)C(C#N)C1CC1,1.90815,1.42025,0.86928,3.9879,86.33,-0.2956,0.0381,0.3337,1385.8068,0.193052,-367.225016,-367.214879,-367.213935,-367.260192,37.49,-2110.58259587,-2123.7747175771,-2136.22261361,-1963.2924283721 +gdb_36313,N#CCN1C2COCC12,3.44198,1.1799,1.11997,4.5218,72.31,-0.2471,0.0265,0.2736,1126.5028,0.137383,-417.983903,-417.976126,-417.975182,-418.016952,28.88,-1674.687234074,-1684.9162582831,-1694.399174291,-1558.925628772 +gdb_63600,CC1(O)CC1C#CC#N,4.62666,0.70042,0.6646,6.0724,86.94,-0.265,-0.0388,0.2262,1640.902,0.122238,-400.727088,-400.717799,-400.716854,-400.761444,33.759,-1662.480301497,-1670.8726068631,-1679.761899357,-1554.532438263 +gdb_26615,NC1=C([O-])C=CNC1=[NH2+],2.32782,1.87419,1.04382,6.0894,77.23,-0.1889,-0.004,0.1849,1079.7223,0.127576,-434.126738,-434.118674,-434.11773,-434.158794,31.485,-1615.713310745,-1624.873059618,-1633.762979621,-1505.705962973 +gdb_240,CC(=N)OC=O,9.27563,2.24606,1.83479,4.0954,45.3,-0.2723,-0.0251,0.2472,632.4706,0.083113,-322.460671,-322.454075,-322.45313,-322.491611,21.35,-1070.512156239,-1076.149069586,-1082.075264582,-1000.917015576 +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_13996,C#CC1CC11COC1,4.16456,1.47539,1.26334,1.6249,71.53,-0.2443,0.0384,0.2827,973.7019,0.129301,-346.528495,-346.520842,-346.519898,-346.560619,28.499,-1590.3136289521,-1599.7325390421,-1608.623086554,-1483.714910068 +gdb_17141,C#CC12CC3C1CN23,4.24134,2.03161,1.65049,1.7053,72.77,-0.2346,0.0206,0.2553,794.766,0.118887,-325.390179,-325.383795,-325.382851,-325.420409,25.61,-1491.590775527,-1500.9174417941,-1509.214993301,-1390.4369522361 +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_78524,OC1C2C3(O)CC2(O)C13,2.59078,1.7514,1.2124,2.8952,67.91,-0.2467,0.0596,0.3062,1009.0964,0.134958,-458.879656,-458.871776,-458.870832,-458.911384,31.865,-1633.4705604271,-1643.6349512091,-1653.1178672171,-1516.98418223 +gdb_57369,CC(C)(O)C1(CN1)C#N,2.09989,1.59785,1.22953,5.0462,75.45,-0.2668,0.0223,0.2891,1105.4321,0.157137,-419.199179,-419.189341,-419.188397,-419.233221,36.763,-1809.4322416441,-1820.145075292,-1830.81398331,-1680.9227910071 +gdb_86378,CC12OC1C(O)CC2O,2.61025,1.46308,1.10996,1.0755,69.99,-0.2551,0.0708,0.326,1129.7584,0.158474,-460.157619,-460.148759,-460.147815,-460.190933,34.001,-1807.5522246801,-1818.8787621301,-1829.547670148,-1678.690113985 +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_43757,N=C1OC2(CC12)C1CC1,3.33596,1.28056,1.08503,2.9802,78.63,-0.2513,0.0208,0.272,1153.2146,0.147842,-401.908463,-401.900625,-401.899681,-401.941187,30.559,-1775.952126458,-1787.032052871,-1797.107964884,-1653.609206764 +gdb_84701,OC1C=CC2OCC1O2,3.00825,1.68519,1.45236,0.7561,67.2,-0.2552,-0.0074,0.2478,933.0429,0.138545,-458.964007,-458.957036,-458.956092,-458.995237,27.979,-1686.4015720861,-1697.136368549,-1706.619284557,-1569.602694407 +gdb_91062,OC1CC2C3OC3C2=C1,4.00519,1.24429,1.15184,1.8212,74.18,-0.245,-0.0069,0.2381,1079.9874,0.136602,-421.758889,-421.751729,-421.750785,-421.79045,28.789,-1694.3640337871,-1704.9808585581,-1714.463774566,-1578.028885259 +gdb_6901,COC1C(O)C1(C)C,2.45777,1.76202,1.41232,2.4117,71.58,-0.2272,0.0741,0.3012,1019.5497,0.174024,-386.113662,-386.103919,-386.102975,-386.147478,35.307,-1820.150095364,-1831.8110951111,-1843.073626643,-1687.615174492 +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_35958,C#CC1CCCCCC1,2.8436,1.12811,0.87128,0.9047,91.37,-0.2548,0.0599,0.3147,1391.3846,0.207536,-351.141565,-351.13243,-351.131486,-351.175205,35.836,-2206.8205136551,-2221.5305796331,-2234.571471671,-2052.1891183661 +gdb_52622,CC#CC(C)(O)CC#C,3.64996,0.78127,0.74315,2.2065,87.22,-0.2485,0.0352,0.2837,1614.5635,0.153987,-385.834203,-385.822944,-385.821999,-385.871683,39.683,-1877.9574794621,-1887.7798778391,-1898.448158348,-1752.2216186051 +gdb_118584,CCOC(CO)COC,1.99508,1.11881,0.91955,1.9597,79.23,-0.2446,0.0755,0.3201,1449.378,0.203475,-462.539184,-462.528081,-462.527136,-462.576187,39.054,-2046.3024564371,-2059.7757021761,-2072.815966705,-1893.0133028991 +gdb_11937,OC12CC1(OC2)C#C,3.3475,1.85838,1.524,2.6465,66.23,-0.2241,0.0151,0.2392,852.0319,0.104586,-382.450458,-382.442873,-382.441929,-382.482062,28.585,-1405.0114762701,-1412.6953239751,-1420.399879477,-1311.201390806 +gdb_52673,CC#CC(C)C1(O)CC1,2.67691,1.01128,0.8184,1.5612,86.89,-0.2415,0.0565,0.298,1486.8329,0.17934,-387.055245,-387.044488,-387.043544,-387.092413,38.81,-2016.3207039261,-2028.2352173091,-2040.090117337,-1877.0180984891 +gdb_75589,C1CCN=C(C(=O)C1)N,2.34834,1.58701,1.04502,1.2907,78.78,-0.2256,-0.0489,0.1768,1164.6055,0.161367,-419.242106,-419.233612,-419.232667,-419.275495,32.523,-1836.369320487,-1847.925526231,-1858.59380674,-1707.450106473 +gdb_78972,CC1C2C3OC1C1C3N21,3.4085,1.8724,1.73085,0.4593,71.98,-0.238,0.0788,0.3167,862.7126,0.150892,-401.910853,-401.904641,-401.903697,-401.941114,26.399,-1777.451872968,-1789.5521290151,-1799.628041028,-1653.5633986071 +gdb_25979,c1cnc([nH]1)CC(=O)N,4.56192,1.02904,0.87239,3.2348,71.15,-0.2104,0.0138,0.2242,1276.444,0.126545,-434.148358,-434.140145,-434.139201,-434.182021,30.129,-1629.280055325,-1638.346305357,-1647.23622536,-1520.2811145161 +gdb_96072,CC1CCCC2(C)CC12,2.38108,1.45188,1.06234,0.2147,92.31,-0.252,0.0809,0.3329,1275.8138,0.230585,-352.375003,-352.365821,-352.364877,-352.408183,37.033,-2352.962339683,-2369.4200182261,-2383.646902274,-2184.6713284821 +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_21035,Cc1[nH]c(=O)n(n1)C,3.94623,1.80384,1.25752,3.066,64.55,-0.2123,0.0221,0.2345,939.5422,0.119694,-396.038338,-396.030432,-396.029488,-396.070629,27.979,-1464.089566093,-1472.459281135,-1480.756832642,-1363.356801341 +gdb_102381,CCC(CN)(NC)C#N,1.68823,1.52307,1.07152,4.5587,82.35,-0.2297,0.0331,0.2628,1284.8793,0.193475,-400.525344,-400.514247,-400.513303,-400.561268,39.978,-2001.49015622,-2014.0786142691,-2026.526510302,-1854.053151616 +gdb_26820,Cc1c(oc(n1)C=O)C,3.32702,1.17078,0.87544,4.0724,79.17,-0.2444,-0.0693,0.1751,1285.8809,0.122876,-437.946539,-437.937664,-437.936719,-437.980665,30.855,-1663.511926293,-1672.163392876,-1681.05268537,-1555.163712317 +gdb_88958,CC1CC1CC1(C)CC1,3.10036,0.87903,0.83942,0.2205,93.03,-0.2572,0.0846,0.3418,1571.8263,0.227945,-352.338251,-352.327982,-352.327038,-352.373993,39.212,-2329.9001289151,-2345.6757051751,-2359.902589223,-2163.216795772 +gdb_21155,Cc1c(nn[nH]1)NC,3.36994,1.86354,1.22039,4.3577,68.47,-0.1958,0.0093,0.2051,974.1946,0.131702,-376.100031,-376.091853,-376.090909,-376.13299,28.786,-1490.531540335,-1499.6191256731,-1508.509673185,-1383.480387462 +gdb_102748,CCC(CC1CC1)C=O,2.65058,0.86563,0.73614,2.5707,86.81,-0.2447,-0.0187,0.2261,1657.8394,0.203444,-388.294169,-388.283536,-388.282592,-388.331419,37.816,-2165.9050443281,-2179.6744743151,-2192.715366353,-2013.2829328571 +gdb_126015,CC1CNC2=CNN=C12,2.9516,1.63293,1.09953,2.0349,78.45,-0.1868,0.0273,0.2141,1088.3428,0.151522,-398.143429,-398.135785,-398.13484,-398.175367,29.918,-1762.5202963131,-1773.7213319631,-1783.796616467,-1639.323964379 +gdb_32046,COC1=NC=CC(=N)O1,3.77988,1.26494,0.95347,3.0687,74.13,-0.2269,-0.0403,0.1866,1176.7739,0.113689,-453.984261,-453.976451,-453.975506,-454.016892,28.536,-1538.5786494471,-1547.0092328621,-1555.305529351,-1435.6696834831 +gdb_74250,CC1=CC(C#N)C2OC12,3.2489,1.2837,1.05622,5.3885,74.62,-0.2616,-0.0171,0.2445,1140.8273,0.124293,-400.751339,-400.743413,-400.742469,-400.783964,29.548,-1677.698022256,-1686.945622389,-1695.835542392,-1568.6639409431 +gdb_107078,CCC12CC1C(C2)C#N,3.4324,0.98891,0.8932,4.2332,83.96,-0.2686,0.0323,0.3009,1374.6036,0.171089,-366.008667,-365.999764,-365.99882,-366.042595,33.494,-1975.1642711431,-1987.3536334681,-1998.615537491,-1840.4619341851 +gdb_25989,c1c([nH]cn1)OC(=O)N,5.22206,1.06463,0.88443,4.5897,65.36,-0.2101,0.0199,0.2301,1214.5427,0.102584,-470.078443,-470.070489,-470.069545,-470.111875,28.69,-1449.074530741,-1456.525572607,-1464.2295006,-1353.045573453 +gdb_66558,CC12C3C1C1C3CC21C,2.26163,2.17275,1.56873,0.2404,85.32,-0.2301,0.0903,0.3204,974.8692,0.182758,-349.895984,-349.888186,-349.887242,-349.927513,32.237,-2053.05884584,-2066.8307858631,-2078.685685891,-1910.473740824 +gdb_56473,NC(C#C)C(=O)OC=N,2.72929,1.05311,0.83413,1.4006,70.45,-0.2601,-0.0338,0.2263,1353.6861,0.110002,-453.923569,-453.913793,-453.912849,-453.959498,33.48,-1500.493873219,-1507.69077394,-1515.987697938,-1399.654431937 +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_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_78689,CC1C2C3N1C2C3(C)C,3.86703,1.21749,1.10951,1.5171,87.07,-0.2239,0.0842,0.3082,1219.313,0.193099,-367.126235,-367.117498,-367.116553,-367.158785,34.848,-2048.596629341,-2062.6672636481,-2075.114532172,-1899.6586232091 +gdb_95679,CC1CCC(=O)CCO1,2.7538,1.24586,0.97098,2.9033,79.2,-0.2381,-0.0124,0.2257,1273.1606,0.182751,-424.258399,-424.249463,-424.248519,-424.292509,33.973,-2007.1258145491,-2020.1823943121,-2032.03729434,-1865.6482629181 +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_97278,CC(=O)N(C=NC)C=O,2.64853,1.11503,0.79229,1.3621,76.1,-0.2591,-0.037,0.2221,1415.0859,0.133252,-455.198084,-455.188225,-455.187281,-455.233679,33.808,-1672.41188644,-1681.333809402,-1690.81672541,-1557.99189538 +gdb_92404,OC1CC2CCC12C#N,2.09988,1.64133,1.24203,5.0101,76.24,-0.2734,0.0175,0.2909,1079.0254,0.148377,-401.937327,-401.929093,-401.928149,-401.970255,31.482,-1794.064546234,-1804.8959790831,-1814.971891096,-1671.849638376 +gdb_15481,O=C1OCOC1C#C,3.0933,2.11132,1.49041,2.7539,55.59,-0.2752,-0.0124,0.2628,813.7372,0.083264,-418.465975,-418.459045,-418.458101,-418.497536,24.652,-1278.4153005741,-1284.732433677,-1291.250997169,-1197.693170323 +gdb_82016,NC1C2OC2C1(N)C#N,2.56541,1.45085,1.32014,2.6249,69.39,-0.2424,0.012,0.2544,1022.6772,0.124612,-434.020896,-434.012439,-434.011495,-434.05367,31.975,-1549.296503167,-1558.209641003,-1567.099561006,-1439.739706857 +gdb_15908,CN1CC(O)C1CO,2.50914,1.94219,1.22763,1.8601,68.02,-0.2264,0.0676,0.294,1012.8916,0.16494,-402.160095,-402.151297,-402.150353,-402.193777,32.237,-1700.683049417,-1712.047864916,-1722.717400443,-1574.441416306 +gdb_36453,N#CCC1COC11CC1,3.69913,0.9907,0.86328,3.2218,76.42,-0.242,0.0277,0.2697,1334.2696,0.147017,-401.927016,-401.918348,-401.917404,-401.961426,31.632,-1787.594300935,-1798.153394878,-1808.229306891,-1666.309361415 +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_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_114618,CCC12OC1CC2CO,2.29452,1.29266,0.96229,1.0519,78.61,-0.2452,0.0773,0.3225,1302.6674,0.180966,-424.189574,-424.179937,-424.178993,-424.224315,35.577,-1963.9375076241,-1976.554203578,-1988.409103606,-1822.855914172 +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_95896,OC1CCCC(C=O)=C1,2.97992,1.10004,0.84221,2.9742,80.64,-0.2496,-0.055,0.1946,1344.8745,0.159583,-423.058873,-423.05021,-423.049266,-423.092325,32.603,-1882.2640737291,-1893.714857961,-1904.383765979,-1753.744582948 +gdb_110284,COC1C2C(N2C)C1=O,2.93521,1.27574,1.10326,1.9854,73.89,-0.2211,-0.0264,0.1947,1169.9473,0.145548,-439.029541,-439.020523,-439.019579,-439.063464,32.531,-1715.253808397,-1725.5926466811,-1735.668558694,-1593.407248322 +gdb_35685,C#CC1COC11COC1,2.47202,1.48726,1.09633,2.1928,73.75,-0.2515,0.0291,0.2806,1117.7865,0.134412,-421.745071,-421.736672,-421.735728,-421.778815,30.855,-1685.6931144251,-1695.532455545,-1705.015371553,-1570.727818044 +gdb_7659,CC1(C)C2OC1C2O,3.13617,2.14919,1.51103,1.6731,68.26,-0.2417,0.0602,0.3019,877.0129,0.151896,-384.864244,-384.856206,-384.855262,-384.895942,31.13,-1663.980675516,-1674.93447262,-1685.011012142,-1543.487652354 +gdb_119645,OCCC12CC3C(C1)C23,4.32913,0.94529,0.90789,1.0763,81.8,-0.2437,0.08,0.3237,1356.427,0.18302,-387.034269,-387.025809,-387.024865,-387.067715,32.881,-2003.158075142,-2016.513976698,-2028.368876726,-1861.5198812071 +gdb_133230,CN1N=C(F)C=CC1=N,3.17312,1.41145,0.98285,1.9568,73.84,-0.2083,-0.0617,0.1466,1113.4615,0.113124,-458.103867,-458.096191,-458.095247,-458.136159,28.932,-1504.801722504,-1513.316392125,-1521.613316123,-1401.715171493 +gdb_18709,CC1CC=CC2NC12,3.2379,2.14919,1.49214,1.3546,75.98,-0.2242,0.0178,0.242,895.1159,0.167939,-327.920378,-327.913191,-327.912247,-327.951389,28.761,-1823.6101799901,-1835.9871675061,-1846.656703033,-1696.2045176841 +gdb_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_61792,CC(C=O)N(C)CC=O,3.82752,0.74727,0.72002,0.612,76.89,-0.2362,-0.0412,0.195,1600.0318,0.166139,-440.282252,-440.271496,-440.270551,-440.319043,37.001,-1873.4896153821,-1884.514948512,-1895.776225026,-1740.0717893471 +gdb_3985,CC(=NO)CNC=O,5.18166,0.96541,0.82197,3.7818,66.02,-0.2475,-0.0006,0.2469,1317.2049,0.12826,-417.047906,-417.03859,-417.037646,-417.083507,31.524,-1482.0218907861,-1490.395370882,-1499.285918394,-1376.732783185 +gdb_129769,c1c(c2n(n1)C=CC2)N,3.32647,1.65106,1.11258,2.8711,79.92,-0.1882,-0.0086,0.1796,1037.3906,0.127723,-396.948859,-396.941653,-396.940709,-396.980372,28.156,-1640.7684900971,-1650.467269201,-1659.357189204,-1530.67642861 +gdb_31143,Cc1coc(c1NC)C,1.85271,1.80323,0.98118,1.4326,83.14,-0.1926,0.0314,0.224,1253.0207,0.169943,-403.177786,-403.167768,-403.166824,-403.213311,35.628,-1944.6121129511,-1956.1011752321,-1967.363079255,-1810.655884194 +gdb_78686,CC1C2C3C1C2C3(C)C,3.82652,1.1749,1.07836,0.0089,90.39,-0.2771,0.0888,0.3659,1260.5781,0.204789,-351.091595,-351.082754,-351.08181,-351.124242,35.579,-2175.463888925,-2190.3584425491,-2203.399334587,-2020.209377199 +gdb_26022,c1c(nco1)OC(=O)N,5.05955,0.99818,0.98232,2.2385,59.57,-0.2457,-0.0023,0.2434,1179.192,0.089987,-489.944041,-489.936303,-489.935359,-489.97797,27.39,-1377.0070046181,-1383.705035684,-1390.815967672,-1288.027483436 +gdb_102329,CCC(CC)(C#N)C#N,1.83685,1.39274,1.16538,4.2471,79.65,-0.331,-0.0092,0.3218,1226.8488,0.157449,-382.106175,-382.095837,-382.094893,-382.141314,36.613,-1887.7472473711,-1898.1469540281,-1908.815862046,-1760.1821977791 +gdb_94652,CC1COC1COC=N,3.68801,0.88753,0.77334,4.8184,77.64,-0.2459,0.0309,0.2768,1504.8851,0.169926,-440.259751,-440.250035,-440.24909,-440.296042,33.982,-1859.3700353731,-1871.0479778631,-1882.309254377,-1725.638454838 +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_55525,CC(=N)NC(=O)C1CN1,4.4543,0.85796,0.76186,4.071,76.82,-0.2535,-0.0242,0.2294,1499.682,0.148229,-435.284157,-435.274946,-435.274002,-435.318923,32.995,-1714.152530102,-1724.36963164,-1734.445543653,-1592.474769948 +gdb_133122,COc1c(cccn1)F,2.5398,1.64223,1.00364,1.1555,72.34,-0.229,-0.0197,0.2093,1111.1039,0.113247,-461.965711,-461.958116,-461.957172,-461.998026,28.153,-1578.9826989391,-1587.5488242981,-1595.845748296,-1476.2707708011 +gdb_59994,CC(C)OC(C)C1CC1,2.67903,0.93162,0.79248,0.9021,90.02,-0.241,0.0795,0.3204,1607.0491,0.225988,-389.483701,-389.472581,-389.471637,-389.52072,40.883,-2284.495460202,-2299.736398794,-2313.963282842,-2118.35743238 +gdb_95888,OC1CCOC(C1)C=O,2.79774,1.22175,0.97389,3.9375,71.8,-0.2511,-0.0236,0.2275,1229.6145,0.158864,-460.17616,-460.167438,-460.166494,-460.209866,32.592,-1819.1868690491,-1830.600002741,-1841.2689107591,-1690.570741882 +gdb_17907,O=C1C2CNC1CN2,2.9173,2.37081,2.17995,2.5171,63.34,-0.2144,-0.0163,0.1981,737.6831,0.134485,-379.913255,-379.90692,-379.905976,-379.943642,24.903,-1534.20302919,-1544.447741124,-1553.338288636,-1425.898113335 +gdb_9088,OC(COC=N)C#C,6.37429,0.98977,0.89815,4.4598,66.4,-0.2565,0.0159,0.2724,1227.7595,0.116172,-399.74737,-399.738455,-399.737511,-399.781445,31.051,-1442.37963722,-1450.11682319,-1458.414374697,-1343.12653869 +gdb_48886,O=CC12CN3C(CO1)C23,3.37761,1.59622,1.32704,2.7374,67.68,-0.2436,-0.0425,0.201,953.6417,0.124757,-437.836782,-437.829738,-437.828794,-437.868513,27.167,-1594.6384209801,-1604.438856542,-1613.328776545,-1484.7873229491 +gdb_123000,CC1(CC1)CCCOC,4.40068,0.57307,0.55244,0.9462,90.86,-0.2498,0.0839,0.3337,2136.4815,0.227035,-389.474822,-389.463785,-389.462841,-389.511785,39.913,-2278.9238077911,-2294.21682963,-2308.443713678,-2112.750639465 +gdb_12071,CCC1(C)OC2CC12,3.435,1.71744,1.51186,1.5178,74.23,-0.2309,0.0864,0.3174,955.3221,0.175809,-348.9722,-348.963937,-348.962992,-349.004421,32.055,-1868.057269969,-1880.647610545,-1891.909514568,-1734.777495914 +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_90037,OC1CC2(C1)OCC2O,2.68831,1.51981,1.17482,2.7833,71.2,-0.2438,0.0462,0.29,1081.3369,0.158676,-460.124281,-460.115858,-460.114914,-460.157057,32.957,-1786.6323296381,-1798.233088521,-1808.901996539,-1657.4326191011 +gdb_49039,O=CC12CC=CC1CO2,2.47026,1.72952,1.31603,2.5714,73.27,-0.246,-0.0351,0.2108,1000.9736,0.135999,-421.826719,-421.819118,-421.818174,-421.859075,28.828,-1736.9279692571,-1747.268062559,-1756.750978567,-1621.091690384 +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_42389,C1CC1CC(=O)C2CC2,4.97235,0.74822,0.7259,2.4246,84.34,-0.2395,-0.0069,0.2326,1653.7813,0.181699,-387.087743,-387.078387,-387.077442,-387.123307,34.396,-2036.713491408,-2049.5071449,-2061.361417419,-1896.404361535 +gdb_39829,C1C2C1C1(CC1)C1CN21,2.78157,1.74443,1.37303,1.4396,81.65,-0.2257,0.0773,0.3029,1009.3516,0.173002,-365.954761,-365.947577,-365.946632,-365.986011,30.264,-1941.3377709891,-1954.6058212851,-1965.867097799,-1804.9549649291 +gdb_109900,COC1C(O)C2OCC12,2.66372,1.52663,1.25536,2.1079,70.9,-0.2323,0.052,0.2843,1069.4931,0.159479,-460.108524,-460.100203,-460.099259,-460.141515,31.516,-1776.7446703251,-1788.409435126,-1799.078343144,-1647.6798742231 +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_95381,OC1CCC2CCOC12,2.52166,1.7385,1.33388,2.2953,76.85,-0.2358,0.0655,0.3013,1039.7503,0.185897,-424.243649,-424.23586,-424.234915,-424.275773,31.347,-1997.8700567991,-2011.646389385,-2023.500661904,-1855.146272294 +gdb_92924,OC1CC=CC(C1)C#C,2.42793,1.33665,1.01814,1.3794,82.61,-0.2478,0.0152,0.2631,1214.625,0.159255,-385.868769,-385.860044,-385.859099,-385.901983,33.87,-1899.647955556,-1911.060461739,-1921.728742248,-1771.235141305 +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_14722,CCOCC#CC=O,11.2262,0.5859,0.56272,3.9672,74.71,-0.2676,-0.0619,0.2058,1898.4616,0.126977,-383.705202,-383.695644,-383.6947,-383.741101,30.962,-1564.523009052,-1572.745886988,-1581.6364345,-1460.037112971 +gdb_1757,C1CC1(CCO)O,5.3212,1.46681,1.34413,1.9397,60.18,-0.2369,0.0655,0.3023,931.4726,0.146208,-346.828689,-346.820226,-346.819282,-346.861748,30.05,-1545.517643969,-1555.3155694951,-1564.799740521,-1435.005778961 +gdb_58680,CC(O)C1(CC1O)C=O,2.06987,1.47077,1.23252,1.9055,72.75,-0.2587,-0.0328,0.2259,1127.9832,0.157027,-460.158846,-460.149338,-460.148393,-460.192826,35.673,-1808.3221782231,-1819.2420898411,-1829.91037035,-1679.8779885221 +gdb_127520,CN1N=C(O)N(C)C1=N,2.51339,1.67883,1.02118,1.9503,72.56,-0.1834,0.0522,0.2356,1134.7821,0.136007,-451.341583,-451.33205,-451.331106,-451.377315,33.05,-1601.583690592,-1610.709553979,-1620.192469987,-1486.889478099 +gdb_112894,COC1CN(C)CC1=O,2.29595,1.48127,1.13914,1.33,75.53,-0.2062,-0.0303,0.1759,1167.244,0.169831,-440.278971,-440.26956,-440.268616,-440.313531,34.179,-1871.4307583531,-1883.300091088,-1894.561995111,-1736.6129597391 +gdb_110511,CCC1N2C3CC1(O)C23,2.64503,1.44537,1.19095,2.2886,78.06,-0.2324,0.0658,0.2983,1134.9327,0.170859,-403.083878,-403.075528,-403.074584,-403.116649,32.864,-1885.6839977791,-1898.2197450721,-1909.481649095,-1749.999609236 +gdb_18346,CC1=CCC2COC12,3.22676,2.21104,1.50646,1.6307,72.9,-0.2348,0.0203,0.2551,878.8411,0.155179,-347.804386,-347.797216,-347.796272,-347.83575,27.401,-1763.0950945571,-1774.5941969821,-1784.670736504,-1642.6485070611 +gdb_125259,CC1=CC(O)=NNC1=N,3.09079,1.39341,0.96606,1.6935,77.69,-0.1993,-0.0445,0.1547,1162.2842,0.125803,-434.095148,-434.087111,-434.086166,-434.127518,30.986,-1595.890301435,-1605.066993051,-1613.956285545,-1486.0799914891 +gdb_58194,CC(C)C(C)C(C)C#N,2.07335,1.09933,0.99477,3.8128,89.08,-0.3066,0.038,0.3447,1421.4529,0.215378,-368.445844,-368.434535,-368.433591,-368.482665,41.149,-2248.8115334081,-2263.0453200551,-2276.679208098,-2089.1826564431 +gdb_20738,Cc1c(c[nH]n1)CO,3.32584,1.75881,1.16714,1.8482,66.78,-0.2258,0.0348,0.2606,991.057,0.131289,-379.941396,-379.933202,-379.932258,-379.974793,29.013,-1551.861759959,-1560.939932662,-1569.830480174,-1445.445646194 +gdb_98659,CCC(=O)C1CC(C)O1,3.06544,0.9569,0.86518,1.7384,79.16,-0.2325,-0.0136,0.2189,1466.812,0.179829,-424.238831,-424.228677,-424.227733,-424.27582,35.974,-1994.8467184371,-2007.138992238,-2018.993892266,-1855.175765217 +gdb_44951,O=C1CC2CC1COC2,2.51707,1.75155,1.54739,3.3575,73.89,-0.234,-0.0132,0.2208,958.702,0.162384,-423.06457,-423.057529,-423.056585,-423.095864,28.745,-1885.8389925021,-1898.3075963321,-1908.97650435,-1755.9653372991 +gdb_68605,CC12CCC(O1)C21CN1,2.30409,1.86815,1.47395,1.593,78.2,-0.2467,0.0666,0.3133,1003.6916,0.171863,-403.105578,-403.097633,-403.096689,-403.137507,31.915,-1899.300943079,-1912.090831517,-1923.35273554,-1763.0881919581 +gdb_52767,CC#CC1(O)C(O)C1O,2.18846,1.13363,0.98295,2.1421,74.5,-0.2223,0.0254,0.2477,1313.873,0.131942,-458.904892,-458.8946,-458.893656,-458.941059,36.521,-1649.3063775511,-1657.9572166251,-1667.4401326331,-1535.605511805 +gdb_944,c1ccnc(c1)N,5.80255,2.73605,1.86194,1.8847,63.35,-0.2112,-0.0104,0.2008,649.0553,0.105483,-303.566436,-303.560858,-303.559914,-303.595433,21.975,-1357.437508944,-1365.491586959,-1372.603773965,-1271.014459428 +gdb_59003,CC(O)C1=NC2CC2N1,3.85699,1.1539,0.9655,1.8243,76.34,-0.2117,0.0246,0.2364,1246.388,0.159784,-419.204606,-419.195994,-419.195049,-419.237945,33.214,-1812.8377329871,-1824.3198926691,-1834.988173178,-1683.887143523 +gdb_112214,OCC1OC(=N)C11CO1,2.55496,1.33572,0.97573,1.79,67.13,-0.2726,-0.006,0.2666,1184.7344,0.123213,-474.982537,-474.974155,-474.973211,-475.015986,30.656,-1549.425142512,-1558.385343523,-1567.275263526,-1440.396081271 +gdb_117747,CCNC(C)(C=O)C=O,2.4016,1.06464,0.92569,1.907,76.92,-0.2324,-0.058,0.1744,1379.7133,0.166817,-440.292502,-440.281702,-440.280758,-440.328923,37.613,-1879.9215826321,-1890.9193053661,-1902.181209389,-1746.271578267 +gdb_122239,CCCCC1(CO1)C#C,2.72065,0.83537,0.70751,1.6516,85.51,-0.26,0.0263,0.2862,1682.323,0.179341,-387.041911,-387.031567,-387.030623,-387.077987,37.541,-2007.9534989201,-2020.1271735201,-2031.982073548,-1867.9656536551 +gdb_119522,CCCC12CC1N=CO2,4.24585,0.96066,0.87667,1.871,78.89,-0.2413,0.0184,0.2597,1393.0454,0.171333,-403.154702,-403.146127,-403.145183,-403.18838,32.397,-1930.1266951951,-1942.5212529631,-1953.783156986,-1795.0114573151 +gdb_91003,CC1CC2C3CC2C3C1,3.91202,1.27419,1.12539,0.1907,89.5,-0.279,0.0866,0.3656,1189.6637,0.209147,-351.131634,-351.124075,-351.12313,-351.1632,31.792,-2200.5887217761,-2216.2877419381,-2229.328006467,-2044.6558728211 +gdb_5062,Cc1c([nH]cc1N)C,3.21979,1.93413,1.22919,1.733,76.23,-0.1686,0.0581,0.2267,991.8765,0.153798,-344.027315,-344.018149,-344.017205,-344.061059,32.985,-1742.109938579,-1752.3559055311,-1762.432445053,-1622.7966323371 +gdb_61070,CC(C=O)C1CCCO1,2.4281,1.26687,1.07561,2.1065,78.34,-0.2403,-0.0209,0.2194,1246.2927,0.181717,-424.247824,-424.238204,-424.23726,-424.283678,34.285,-2000.4899068741,-2013.117270481,-2024.972170509,-1860.106730939 +gdb_42073,C1COCC=CCC#C1,2.43327,1.63852,1.10202,0.9759,82.82,-0.2306,-0.0014,0.2293,1120.6429,0.160751,-385.841466,-385.83322,-385.832276,-385.873972,31.933,-1882.5150773291,-1894.2281603231,-1904.897068341,-1753.6579867061 +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_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_66642,OC12C3C1C1OC3C2O1,3.53102,1.87355,1.70164,1.4756,61.31,-0.2527,0.0706,0.3233,810.2157,0.114682,-457.722052,-457.716217,-457.715273,-457.751949,24.923,-1534.9152519051,-1544.585793104,-1552.882717102,-1430.650866501 +gdb_58207,CC(O)C(C)C(O)C#C,2.69577,1.08018,0.81709,2.3968,81.15,-0.2498,0.0201,0.2699,1424.8177,0.179092,-424.191454,-424.180749,-424.179805,-424.22693,39.99,-1965.1172245441,-1977.063740886,-1988.918640914,-1824.496850207 +gdb_124832,CC(O)CC1=NON=N1,4.39738,0.95061,0.87098,3.7984,66.64,-0.2841,-0.0671,0.217,1323.4275,0.122641,-471.15231,-471.143704,-471.142759,-471.186472,30.697,-1495.08411813,-1503.9031296161,-1512.7924221101,-1386.1422806401 +gdb_35366,C#CC1OC2C3OC1C23,3.95317,1.49294,1.32634,2.2926,69.44,-0.2247,0.0337,0.2585,951.9217,0.11228,-420.527327,-420.520515,-420.519571,-420.558543,27.194,-1549.3994146431,-1558.457507058,-1566.754431056,-1446.218737282 +gdb_82296,CC1(O)CC2CC2C1O,2.25598,1.65725,1.31459,1.5102,76.99,-0.2484,0.0671,0.3155,1076.2776,0.182319,-424.221634,-424.212692,-424.211747,-424.254532,35.711,-1984.0554461641,-1997.1082608731,-2008.962533392,-1841.817353625 +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_124330,CC(=O)n1cnc(n1)N,4.1403,1.16454,0.91461,2.6117,71.26,-0.23,-0.0451,0.1849,1206.688,0.113726,-450.187313,-450.179086,-450.178142,-450.220393,29.934,-1505.120497076,-1513.288781729,-1521.585705727,-1402.133092487 +gdb_128783,COCc1cc(no1)O,5.02239,0.82918,0.71812,2.1992,68.65,-0.2468,0.0001,0.2469,1517.1512,0.123379,-475.004801,-474.99613,-474.995186,-475.039314,30.574,-1563.3960028881,-1572.1748537981,-1581.064773801,-1455.0346112231 +gdb_112144,OCC1CC(=O)C(=N)N1,3.03802,1.16757,0.92178,4.8387,71.76,-0.2317,-0.0573,0.1744,1243.7586,0.136546,-455.173921,-455.165187,-455.164243,-455.208393,31.887,-1657.2493864731,-1666.8772570601,-1676.3601730681,-1542.1247028061 +gdb_32307,COC1=CN=COC1=N,2.76376,1.57392,1.00928,1.5429,73.68,-0.2206,-0.0423,0.1784,1112.6592,0.113624,-453.961527,-453.953811,-453.952866,-453.99398,28.556,-1524.312859841,-1532.802429102,-1541.098725591,-1421.292197275 +gdb_117683,COCC(C)(O)C1CN1,3.1311,0.96804,0.88441,2.618,79.04,-0.2367,0.0708,0.3076,1435.0054,0.192517,-441.448495,-441.438139,-441.437194,-441.483755,38.113,-1977.4659741551,-1990.5194163731,-2002.966684897,-1829.716470069 +gdb_45580,N=C1OC2COCCC12,2.83227,1.56764,1.2402,2.9956,72.39,-0.2526,0.0277,0.2802,1040.463,0.150492,-439.088186,-439.080805,-439.079861,-439.120656,28.487,-1752.054073702,-1763.420144219,-1773.496056232,-1629.29574305 +gdb_18438,CC1OC2C(C#C)C12,3.12426,2.01405,1.55534,1.7731,70.62,-0.2313,0.0461,0.2774,863.2565,0.128972,-346.52476,-346.517217,-346.516272,-346.556256,28.892,-1587.9698828371,-1597.457818917,-1606.34773892,-1480.977088301 +gdb_10797,C1C(=O)CNC(=O)N1,4.96959,1.58476,1.24703,1.0247,58.02,-0.247,-0.0351,0.2119,900.8022,0.109304,-415.920465,-415.91347,-415.912525,-415.952118,25.687,-1402.394136231,-1410.4469592281,-1418.1508872211,-1307.99858487 +gdb_29194,Cc1c[nH]c(=O)nc1O,3.18369,1.4212,0.98856,4.7996,71.96,-0.2298,-0.0386,0.1912,1125.8851,0.114563,-454.03763,-454.029896,-454.028951,-454.069942,29.122,-1572.068177268,-1580.546451367,-1588.842747856,-1468.9590359331 +gdb_120783,OCCN1CC1C1CC1,3.76976,0.7916,0.72891,3.0464,84.43,-0.2324,0.082,0.3145,1631.6322,0.194056,-404.296063,-404.286566,-404.285622,-404.331383,35.429,-2018.48937503,-2032.082474988,-2044.530371021,-1871.033545156 +gdb_106364,CCC12CC(C1)C(C)=C2,3.12703,1.17886,1.03796,0.1691,91.74,-0.2107,0.0254,0.2361,1304.502,0.205962,-351.139656,-351.130661,-351.129716,-351.172996,35.51,-2205.622598974,-2220.4205162121,-2233.460780741,-2050.8029509851 +gdb_124530,CC(C)c1ccn(n1)C,3.76813,0.95202,0.91569,2.0222,86.78,-0.2291,0.0284,0.2575,1425.135,0.182624,-383.306622,-383.296756,-383.295812,-383.343742,35.218,-2013.18692398,-2025.6599203731,-2037.514820401,-1873.4940079451 +gdb_22774,CCC1CC(=NO)C1C,2.35318,1.07128,0.83681,0.9438,86.61,-0.2385,0.0111,0.2496,1472.2148,0.192165,-404.307592,-404.297343,-404.296399,-404.343035,37.841,-2025.723926291,-2038.8451394811,-2051.293035514,-1878.3452800241 +gdb_12605,CN1C(=N)COC1=N,3.2582,2.27081,1.36112,2.3061,66.05,-0.2372,0.0052,0.2424,864.8333,0.120519,-396.018404,-396.010832,-396.009888,-396.05086,26.934,-1451.580801687,-1460.160104735,-1468.457656242,-1350.95157592 +gdb_32641,CCn1ccc(c1)NC,4.81024,0.84677,0.76809,1.5571,88.72,-0.1643,0.0519,0.2162,1569.6498,0.183152,-383.296372,-383.286602,-383.285658,-383.331954,35.738,-2006.7549567301,-2019.2881939871,-2031.143094015,-1866.096931853 +gdb_76084,CC1C(C#C)C1C1CC1,2.26998,1.23089,0.98954,0.7823,89.75,-0.235,0.0502,0.2852,1317.2594,0.180811,-349.898166,-349.888464,-349.88752,-349.933075,36.477,-2054.428070478,-2067.0052333651,-2078.860133393,-1913.963945882 +gdb_112370,CCC1OC(=O)CC1=O,2.19446,1.45039,0.9224,1.8739,69.21,-0.2599,-0.0493,0.2105,1244.2379,0.134436,-459.033615,-459.024888,-459.023944,-459.068026,31.361,-1730.0812185581,-1739.714109217,-1749.197025225,-1615.278447008 +gdb_96496,OC1COCCC=CC1,2.45023,1.41774,1.01205,0.8784,80.45,-0.2399,0.0197,0.2596,1217.4051,0.183896,-424.219152,-424.210564,-424.20962,-424.251917,33.884,-1982.4979688261,-1995.772921721,-2007.627821749,-1840.17641759 +gdb_19306,C(CN1CC1)C1CO1,7.73956,0.83504,0.79783,2.0761,72.95,-0.2338,0.0921,0.3259,1436.134,0.16496,-365.003101,-364.994793,-364.993849,-365.036889,29.895,-1738.843754234,-1750.5166766521,-1761.186212179,-1612.924660749 +gdb_18594,CC1CC2COCC12,3.21154,2.05352,1.67069,1.5007,73.58,-0.2477,0.0775,0.3252,877.1353,0.179419,-349.004202,-348.99698,-348.996036,-349.035717,28.52,-1888.1388129871,-1901.3823904321,-1912.644921964,-1754.416017578 +gdb_10470,O=CCC1(CO1)C=O,2.85473,1.64402,1.18789,3.6035,59.16,-0.258,-0.0531,0.2049,980.1248,0.103499,-419.666606,-419.65843,-419.657485,-419.700369,27.766,-1403.9704388391,-1411.2828012161,-1418.986729209,-1311.2591216341 +gdb_71949,OC12CN3CC(OC1)C23,2.7542,1.9597,1.46151,1.4981,69.92,-0.2169,0.0571,0.2739,921.2008,0.149008,-439.031647,-439.024427,-439.023483,-439.063113,28.933,-1716.5753423511,-1728.0424418171,-1738.11835383,-1593.186992663 +gdb_72986,OC12CCC1C2(O)C#C,2.71934,1.51648,1.22235,2.0593,75.61,-0.2347,0.0221,0.2568,1055.8641,0.133299,-421.752689,-421.7439,-421.742956,-421.785404,34.254,-1690.473477987,-1700.0680905971,-1709.551006605,-1574.8624748451 +gdb_63622,CC1(C)CC1C1(C)CC1,2.6106,1.12268,1.07116,0.05,92.86,-0.2383,0.0814,0.3197,1350.9052,0.227289,-352.339306,-352.329007,-352.328062,-352.373975,40.176,-2330.5621509101,-2346.3189019001,-2360.545158439,-2163.20550061 +gdb_78222,CC1C2C1C(C)(C)C2C,2.17798,1.44069,1.19063,0.1665,92.77,-0.243,0.0829,0.3259,1249.0928,0.227537,-352.336819,-352.326693,-352.325749,-352.370696,39.785,-2329.001536027,-2344.8668460741,-2359.093730122,-2161.1478985991 +gdb_90121,CC1OC23CC(OC2)C13,3.11852,1.55687,1.41703,1.1163,75.93,-0.2372,0.0422,0.2794,998.7907,0.159914,-422.900408,-422.893101,-422.892157,-422.931769,30.021,-1782.8258600441,-1795.12754648,-1805.796454498,-1652.994247944 +gdb_69491,CC12CC1CC1(O)CC21,2.8975,1.38797,1.27287,1.0576,81.46,-0.2377,0.0804,0.3181,1112.4984,0.1827,-387.073152,-387.064793,-387.063849,-387.105279,34.28,-2027.5575075891,-2040.9767875541,-2052.831687582,-1885.0916292831 +gdb_117383,COCC(=O)CC1CO1,3.19482,0.82775,0.73693,3.2313,72.54,-0.2413,-0.0231,0.2182,1580.9299,0.155907,-460.136168,-460.126132,-460.125188,-460.173218,34.339,-1794.0915291211,-1804.680115987,-1815.349024005,-1667.5737920501 +gdb_52367,C#CC(=O)CCCC=O,6.00386,0.544,0.50935,3.9577,77.63,-0.2527,-0.0639,0.1887,2024.005,0.131355,-421.815608,-421.805383,-421.804439,-421.852846,34.448,-1729.9557167581,-1738.649226444,-1748.132142452,-1617.1829368231 +gdb_59639,CC(C)C1CC(O)CO1,2.77189,1.18021,1.05347,1.7584,81.54,-0.2437,0.072,0.3157,1287.4241,0.205122,-425.438099,-425.428147,-425.427203,-425.472967,37.275,-2119.5465619351,-2133.7426980421,-2146.7835900801,-1965.1737003541 +gdb_9633,CC1(CC1CO)C#N,3.98429,1.18884,1.07895,4.8404,69.92,-0.2786,0.0338,0.3123,1123.6603,0.140968,-363.86084,-363.851962,-363.851018,-363.894367,31.676,-1649.916316299,-1659.4544530991,-1668.937996616,-1537.204404737 +gdb_133422,c1(=O)c(noc(n1)F)F,3.33537,1.43638,1.00401,2.0036,48.51,-0.2985,-0.0975,0.201,984.8523,0.040506,-573.854923,-573.848379,-573.847435,-573.886555,23.274,-991.631764903,-995.52420323,-1000.263151198,-927.8712029221 +gdb_87486,CC1CC11C2CC1C2O,2.91578,1.37762,1.12931,1.7557,83.31,-0.249,0.0848,0.3339,1164.2497,0.182575,-387.02074,-387.012379,-387.011435,-387.053175,33.767,-1994.6685058811,-2008.0865308281,-2019.941430856,-1852.3959003471 +gdb_124188,CC#CCc1ncno1,4.55742,0.81336,0.74602,1.9211,74.48,-0.2606,-0.0256,0.235,1515.1026,0.112091,-416.78679,-416.778055,-416.777111,-416.823227,29.223,-1551.3396724711,-1559.1904375701,-1567.487361568,-1451.075029433 +gdb_70538,CC12CC1CCC(=N)O2,2.55656,1.56972,1.19521,3.2664,80.41,-0.2468,0.0332,0.2801,1110.8708,0.172,-403.164016,-403.155747,-403.154803,-403.196734,32.614,-1935.9713140211,-1948.5578895431,-1959.819793566,-1800.2536675011 +gdb_21991,c1c[nH]c(cc1=NO)N,3.8188,1.11681,0.8659,4.3549,82.17,-0.1658,0.0036,0.1694,1265.5883,0.126258,-434.058691,-434.050463,-434.049519,-434.091064,32.015,-1573.013205822,-1582.070043219,-1590.959963222,-1463.2047784031 +gdb_91436,CC1OC2CC(C=O)C12,2.46744,1.6239,1.16988,2.2133,75.04,-0.2437,-0.027,0.2167,1083.2392,0.158131,-422.999624,-422.991161,-422.990217,-423.033153,31.585,-1845.0847929881,-1856.6610790201,-1867.329987038,-1716.6136204001 +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_74020,CC1=C2COC2C2NC12,2.47203,1.9266,1.26741,2.5497,78.7,-0.2276,0.0019,0.2295,1015.3744,0.148854,-401.881044,-401.873518,-401.872574,-401.912893,29.378,-1758.746457187,-1770.022166408,-1780.098078421,-1635.854467118 +gdb_3742,Cn1cc(cn1)O,7.40863,2.06036,1.62881,0.8201,56.55,-0.2082,0.0243,0.2325,725.2407,0.102836,-340.646339,-340.639599,-340.638655,-340.677607,23.655,-1270.901507808,-1278.225792856,-1285.337979862,-1185.647507559 +gdb_111850,CCC1C2CCOC12C,2.34329,1.36964,1.1096,1.2715,85.56,-0.2275,0.0803,0.3077,1257.2152,0.205811,-388.291537,-388.282122,-388.281178,-388.325551,35.897,-2164.2534406401,-2178.7871765891,-2191.828068627,-2009.6007100451 +gdb_94536,CC(C)(C)C1CCC1O,2.2134,1.399,1.12065,1.5651,88.26,-0.2551,0.066,0.3211,1261.1319,0.227393,-389.485601,-389.475171,-389.474227,-389.519845,40.806,-2285.687727302,-2301.3616471041,-2315.588531152,-2117.808362005 +gdb_61495,CC(CC(O)C=O)C#C,2.90608,0.8566,0.77486,2.0576,79.1,-0.2661,-0.0381,0.228,1525.5877,0.155335,-423.005413,-422.995118,-422.994174,-423.041222,37.027,-1848.717442589,-1859.144132133,-1869.813040151,-1721.676990521 +gdb_19961,O=C1OCC1C1CC1,4.06433,1.48403,1.15598,4.0391,64.7,-0.2652,0.01,0.2752,1012.5895,0.131075,-383.750419,-383.743106,-383.742161,-383.782767,26.622,-1592.8970835051,-1602.528719146,-1611.418639149,-1486.182902965 +gdb_35295,C#CC12CC1C(C2)C#N,3.24547,1.11582,0.96871,3.8831,81.34,-0.2511,0.0122,0.2633,1219.8179,0.123841,-363.566044,-363.557949,-363.557005,-363.598825,30.924,-1698.099594864,-1707.2417734851,-1716.131693488,-1589.419428627 +gdb_131681,C#Cc1c(c[nH]n1)CO,2.25088,1.5026,0.90615,2.3719,76.29,-0.2284,-0.0042,0.2243,1205.564,0.112761,-416.787955,-416.779369,-416.778425,-416.82216,31.048,-1552.070720456,-1560.014984396,-1568.3119083941,-1450.40547733 +gdb_21335,c1nc([nH]n1)CC#N,6.31635,1.41797,1.1663,1.45,58.67,-0.2772,-0.0068,0.2705,927.4431,0.086673,-373.741645,-373.735025,-373.734081,-373.773596,22.944,-1266.326339689,-1272.837373073,-1279.355936565,-1185.384581288 +gdb_66836,CC12C3C4OC1C4C23C,2.66671,1.89827,1.42612,1.9857,78.08,-0.2376,0.0843,0.3219,980.2712,0.158978,-385.817622,-385.809975,-385.80903,-385.84928,30.628,-1867.552752733,-1879.6417136181,-1890.309994127,-1738.1635344781 +gdb_81078,OC1C2CC1(N2)C1CN1,2.78814,1.43114,1.16595,2.4541,76.0,-0.24,0.0644,0.3044,1105.1908,0.160519,-419.100042,-419.091921,-419.090976,-419.133435,31.345,-1747.222881911,-1759.0131485121,-1769.681429021,-1618.306177933 +gdb_24884,N=C1OC(=NC=C1)C#C,3.48379,1.34332,0.96949,1.7722,80.99,-0.2384,-0.079,0.1595,1121.7555,0.089476,-415.603943,-415.596576,-415.595632,-415.635983,27.642,-1436.944154262,-1443.876246185,-1450.987178173,-1347.291315923 +gdb_75566,CC1=CCCCC2CC12,2.25984,1.58642,1.16385,0.3724,91.2,-0.2105,0.0258,0.2363,1190.3237,0.208272,-351.155809,-351.147147,-351.146203,-351.18878,34.527,-2215.758751851,-2230.7656295861,-2243.806521624,-2060.7075530411 +gdb_125967,CC1CN1C1=CNN=C1,3.66867,1.17889,1.04195,2.4053,78.43,-0.1981,0.0246,0.2227,1183.5853,0.149475,-398.115615,-398.10751,-398.106566,-398.148774,30.63,-1745.066760987,-1755.978514988,-1766.054427001,-1622.636617542 +gdb_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_71062,CC12CC3=CCC1C23O,2.3881,1.73141,1.54859,1.368,83.03,-0.2078,-0.036,0.1718,993.2747,0.158382,-385.786966,-385.778841,-385.777897,-385.818903,32.434,-1848.3158368291,-1860.1048484121,-1870.77375643,-1719.1016935851 +gdb_133518,C(=N)NC(=O)C(F)(F)F,3.41193,1.01148,0.90397,4.8081,51.68,-0.2664,-0.0457,0.2206,1213.599,0.073483,-600.325882,-600.317352,-600.316408,-600.361304,28.929,-1189.917706304,-1195.2295699891,-1201.7475059721,-1108.5661845261 +gdb_109044,CN1C2CC2N=C1CO,2.67593,1.46425,1.03195,4.0758,76.97,-0.2106,0.0259,0.2364,1173.235,0.159818,-419.196597,-419.187864,-419.18692,-419.230216,32.43,-1807.812013406,-1819.218244499,-1829.887152517,-1679.037126462 +gdb_109968,CC1OC(C#C)C1CO,2.14222,1.44183,1.02148,0.2757,77.35,-0.2521,0.0123,0.2644,1217.4949,0.157149,-422.967968,-422.958416,-422.957472,-423.002565,35.322,-1825.2203680841,-1836.1132968151,-1846.782204833,-1697.4193751081 +gdb_37509,C1C2C3C1C1OC3CC21,3.2312,2.13942,1.87622,1.4986,76.09,-0.2417,0.0974,0.3391,822.1519,0.164948,-385.885337,-385.879955,-385.879011,-385.914684,24.859,-1910.044524668,-1923.5547934381,-1934.223701456,-1779.2051331141 +gdb_132533,Cc1cnc(c(n1)F)N,3.13691,1.40694,0.97779,1.4618,74.24,-0.2188,-0.036,0.1828,1141.3056,0.113012,-458.16108,-458.153108,-458.152164,-458.193586,30.013,-1540.7033949211,-1549.032321878,-1557.3292458761,-1437.751130836 +gdb_45559,O=C1CC2CCOC2C1,3.48556,1.302,1.11837,3.4813,74.43,-0.2378,-0.0145,0.2233,1120.5454,0.16114,-423.069593,-423.061857,-423.060913,-423.103014,29.445,-1888.9909702091,-1901.0234552841,-1911.692363302,-1760.452026649 +gdb_70936,OC12CC3(C1)COCC23,3.38926,1.47256,1.25944,2.1813,75.31,-0.2434,0.0748,0.3182,1031.0201,0.160868,-422.953157,-422.945744,-422.9448,-422.984722,30.183,-1815.926332285,-1828.161502767,-1838.830410785,-1686.222732021 +gdb_37698,C1N2C3C4C=CCC13C24,3.53972,1.95745,1.49449,2.0057,79.62,-0.2243,0.0111,0.2353,891.3398,0.150749,-364.720289,-364.714242,-364.713298,-364.750225,26.383,-1794.547100655,-1806.7515231961,-1816.827435209,-1670.710709541 +gdb_16592,CC1C2C(O)C(C)N12,2.43508,2.11811,1.91599,1.8527,71.09,-0.2235,0.0594,0.2829,867.2146,0.1652,-365.010752,-365.002479,-365.001535,-365.04275,31.609,-1743.6448255931,-1755.339710826,-1766.009246353,-1616.6024909981 +gdb_44045,N=C1NC23CCC12OC3,2.65977,1.75812,1.60063,4.2982,73.49,-0.2347,0.0244,0.259,927.6951,0.136642,-417.923284,-417.915816,-417.914872,-417.955099,29.379,-1636.648266003,-1647.071190493,-1656.554106501,-1520.112314595 +gdb_114302,OCC1CN2C(C#C)C12,2.36151,1.39533,1.05921,2.4095,77.59,-0.2317,0.0283,0.26,1169.0573,0.146657,-401.852097,-401.843302,-401.842358,-401.885699,33.05,-1740.581954164,-1751.061354464,-1761.137266477,-1618.789987372 +gdb_80760,CC1C2C(CN12)OC=N,4.75703,0.8378,0.81325,4.3612,79.08,-0.2345,0.0213,0.2557,1467.239,0.158596,-419.14987,-419.14092,-419.139976,-419.185757,32.405,-1778.4904003631,-1789.7604620031,-1800.429370021,-1651.1387038311 +gdb_115393,COC1COC(C)CO1,3.12957,1.13712,1.02478,0.9072,75.43,-0.2388,0.0887,0.3275,1283.4495,0.182194,-461.359937,-461.350667,-461.349723,-461.393963,34.36,-1934.1659706281,-1947.012334876,-1958.867234904,-1792.379684569 +gdb_76323,CC1C(O)C(=O)C1(C)C,2.10825,1.4666,1.25395,2.3571,78.39,-0.2433,-0.0239,0.2194,1159.1631,0.179535,-424.240331,-424.230014,-424.22907,-424.274874,38.19,-1995.7879819371,-2007.977971771,-2019.832871799,-1854.582141703 +gdb_130319,c1c(c(no1)N)NC=O,3.18475,1.28424,0.91856,4.6011,66.47,-0.2324,-0.0138,0.2186,1168.8881,0.102271,-470.016929,-470.009052,-470.008108,-470.049772,28.775,-1410.473942115,-1417.973302174,-1425.677230167,-1314.075382026 +gdb_66404,NC12C(OC1=O)C2C#C,2.34308,1.56408,1.29205,3.1639,68.26,-0.251,-0.0121,0.2389,1015.5683,0.099474,-436.633401,-436.625305,-436.624361,-436.666005,30.425,-1467.357632965,-1474.720823571,-1482.424751564,-1371.425312063 +gdb_58331,CC(O)C(C)CNC=O,3.29805,0.79302,0.7006,4.212,79.99,-0.247,0.0345,0.2815,1654.239,0.192042,-441.51598,-441.504925,-441.503981,-441.553129,39.429,-2019.8134190201,-2032.4282324471,-2044.87612848,-1873.2492794351 +gdb_29799,Cc1cc(n(c1)C)C#C,3.20983,1.2067,0.88682,1.7308,92.89,-0.1948,0.0025,0.1973,1308.4744,0.146465,-364.82835,-364.818825,-364.817881,-364.863066,34.389,-1862.356350704,-1872.3782969431,-1882.454208956,-1741.51945261 +gdb_86643,CC1CN(C=N)C(=O)C1,3.33412,1.15673,0.88598,5.4251,79.78,-0.2344,-0.0125,0.2219,1313.587,0.160091,-419.256843,-419.247921,-419.246977,-419.290852,32.572,-1845.61692062,-1856.9045525121,-1867.57346053,-1717.086762186 +gdb_11284,CC1CCC(C1)C#N,4.54087,1.24755,1.06286,4.3003,75.72,-0.3071,0.0381,0.3452,1133.947,0.167206,-327.968826,-327.96073,-327.959786,-328.002383,30.036,-1854.011736022,-1865.8183178571,-1876.487853384,-1728.2037116301 +gdb_114303,OCC1CN2C(C#N)C12,2.39879,1.41762,1.07846,2.7366,72.15,-0.2566,0.0065,0.2631,1133.493,0.136377,-417.958516,-417.950076,-417.949132,-417.991952,30.959,-1658.756663091,-1668.5696488331,-1678.052564841,-1543.237903772 +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_65070,CC1(CN1)C1(CC1)C=O,2.62245,1.30818,1.16021,3.295,79.37,-0.2478,-0.0214,0.2264,1164.0906,0.169512,-403.125453,-403.116222,-403.115278,-403.159428,34.706,-1911.772684454,-1923.7555963181,-1935.017500341,-1776.843816747 +gdb_33374,C1CC(C1)CC#CC#N,5.47016,0.60842,0.56405,5.4634,91.03,-0.2797,-0.0359,0.2438,1897.9522,0.147921,-364.795976,-364.787018,-364.786074,-364.831003,32.157,-1842.041374338,-1852.41911818,-1862.495030193,-1721.399631543 +gdb_29326,C#Cc1c(c(c[nH]1)N)N,3.33545,1.27835,0.92732,1.4106,85.81,-0.1764,0.0135,0.19,1203.2267,0.124584,-396.927373,-396.917973,-396.917029,-396.961119,34.9,-1627.285831723,-1635.6078560811,-1644.497776084,-1518.594997833 +gdb_53890,C(C=O)NC(=O)C(=O)N,4.20245,0.75964,0.67679,2.7234,65.2,-0.2543,-0.0462,0.2081,1568.7074,0.111181,-491.156301,-491.146862,-491.145917,-491.192146,32.367,-1509.859445044,-1517.267188789,-1525.563485278,-1408.711269334 +gdb_21253,Cc1cc(on1)OC,7.16321,1.29339,1.11085,1.9444,65.17,-0.2252,0.0155,0.2407,1052.4341,0.118105,-399.796229,-399.788361,-399.787417,-399.828744,27.654,-1473.0390994511,-1481.4332873441,-1489.730838851,-1372.807086881 +gdb_106946,OCC12CN1C(=N)OC2,3.99928,1.15309,1.02653,3.5294,69.85,-0.2589,0.0255,0.2843,1162.7149,0.136865,-455.125574,-455.117462,-455.116517,-455.1586,30.33,-1626.91120885,-1636.929390035,-1646.411678534,-1510.879147169 +gdb_41191,C1CC23CC(COC2)C13,2.75587,1.74923,1.56647,1.3222,83.04,-0.2313,0.0692,0.3006,974.1577,0.18574,-386.996494,-386.989535,-386.988591,-387.027352,29.775,-1979.453922667,-1993.7517152321,-2005.60661526,-1836.1917354401 +gdb_66861,OC12C3C4OC1CC2C34,2.59481,2.10223,1.85269,1.5289,69.46,-0.2264,0.0616,0.288,837.7313,0.137471,-421.768513,-421.762074,-421.761129,-421.798822,27.457,-1700.403180403,-1711.472439163,-1720.954727662,-1583.282390607 +gdb_87354,CC1NC1(CC=O)C=O,2.12184,1.22854,0.88737,3.2075,74.72,-0.2504,-0.0506,0.1998,1325.8294,0.144568,-439.082725,-439.072991,-439.072046,-439.118429,33.915,-1748.627247053,-1758.5167888931,-1768.592073397,-1627.898280507 +gdb_107251,CCC12OC1C1CC21O,2.47504,1.65215,1.2031,1.1077,74.5,-0.2274,0.06,0.2874,1087.0628,0.157166,-422.947905,-422.939283,-422.938339,-422.980789,33.729,-1812.6306550171,-1824.107167118,-1834.776075136,-1683.754739124 +gdb_66906,CC12C3CC(=CC1=O)C23,2.7397,1.96656,1.34121,3.8318,80.92,-0.2322,-0.0715,0.1607,955.1917,0.135473,-384.621443,-384.614045,-384.613101,-384.652992,29.398,-1744.7912845361,-1755.2593896741,-1764.742305682,-1628.7046295721 +gdb_130425,C(c1nc(no1)CO)N,3.23559,1.05244,0.82896,3.0236,66.85,-0.2561,-0.0253,0.2308,1351.6349,0.124861,-471.192081,-471.183209,-471.182265,-471.226938,30.853,-1520.040778569,-1528.692872661,-1537.582792664,-1411.535059834 +gdb_35195,N#CC1CC11CC2CC12,3.33699,1.19923,1.09963,4.5895,81.18,-0.2587,0.0326,0.2913,1154.9199,0.148466,-364.784845,-364.777053,-364.776109,-364.817292,30.388,-1835.056571659,-1846.1659909951,-1856.241903008,-1712.795855644 +gdb_28600,c1cc([nH]c1C2CC2)O,4.58869,0.97703,0.84608,0.8434,80.1,-0.1749,0.056,0.2308,1355.1791,0.148703,-401.969399,-401.960949,-401.960005,-402.002968,32.229,-1814.1900148821,-1824.885905787,-1834.9618178,-1692.3773402931 +gdb_48190,C#CC(C=O)(C#N)C#N,1.66659,1.53359,1.37859,4.5851,66.85,-0.3059,-0.0856,0.2203,1042.6633,0.061897,-414.370329,-414.361293,-414.360349,-414.404649,30.468,-1290.6918866501,-1294.7995605641,-1300.724500542,-1215.840730603 +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_27332,c1c(=O)c(coc1O)N,3.35396,1.37003,0.97362,4.5408,68.96,-0.212,-0.0227,0.1894,1112.4833,0.101922,-473.87517,-473.86755,-473.866606,-473.906977,29.655,-1482.3940036231,-1490.055261004,-1497.759188997,-1385.705534376 +gdb_105875,CC1OC2C(O)C12CO,2.15613,1.42482,1.25878,0.9214,71.0,-0.2366,0.0596,0.2962,1121.8589,0.157804,-460.108527,-460.099409,-460.098465,-460.142265,34.349,-1776.7465528521,-1787.9111929801,-1798.580100998,-1648.150505973 +gdb_67150,CC12C3CC1C(=O)C2O3,2.47318,1.71858,1.5702,3.7133,71.95,-0.2295,-0.0297,0.1997,951.9443,0.135898,-421.792854,-421.785459,-421.784515,-421.824552,28.877,-1715.677376972,-1726.1467371281,-1735.629653136,-1599.4281971771 +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_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_92665,OC1CC2OCCOC12,2.38862,1.76878,1.44385,1.751,70.77,-0.2321,0.0582,0.2903,989.644,0.16034,-460.129541,-460.12153,-460.120586,-460.162305,30.889,-1789.9330269781,-1801.792319569,-1812.461227587,-1660.725786333 +gdb_33568,C#CC1(CCCN1)C#N,2.24301,1.53318,1.19223,4.6058,77.89,-0.2494,0.0063,0.2557,1098.9378,0.136472,-380.844352,-380.835531,-380.834587,-380.87914,32.152,-1723.7935783781,-1733.3681107001,-1742.851026708,-1609.3792348991 +gdb_13171,CC(C#N)N1CCC1,3.09266,1.65614,1.33501,3.1137,72.13,-0.2356,0.032,0.2676,989.1965,0.154183,-343.976315,-343.968014,-343.96707,-344.00922,30.001,-1710.106979579,-1720.895741816,-1730.972281338,-1590.2671932861 +gdb_104037,COC1(C)CC2CC2O1,2.69741,1.50598,1.30406,0.5582,77.57,-0.2375,0.0898,0.3273,1094.9663,0.181872,-424.219394,-424.210598,-424.209654,-424.25239,34.374,-1982.6498260041,-1995.7942570271,-2007.649157055,-1840.4732293471 +gdb_14151,CC1OC11CCCC1,4.23116,1.48373,1.28385,1.7593,74.76,-0.2502,0.0811,0.3313,1032.4001,0.177608,-349.012883,-349.004907,-349.003963,-349.045444,30.484,-1893.586218616,-1906.356654275,-1917.619185807,-1760.519797621 +gdb_70291,OC12CC1CC(C=O)=C2,4.09105,1.0611,0.93635,3.7653,78.13,-0.2446,-0.0568,0.1879,1235.9631,0.135341,-421.834126,-421.82606,-421.825116,-421.866645,30.986,-1741.5759284201,-1751.624230037,-1761.107146045,-1625.841933514 +gdb_114891,CCC1CC2OCOC12,3.19709,1.19239,1.07157,1.3263,77.26,-0.2504,0.073,0.3234,1227.7241,0.183661,-424.220202,-424.211754,-424.21081,-424.25375,32.053,-1983.156853276,-1996.5196574311,-2008.374557459,-1841.3266415871 +gdb_58595,CC(C)C1(CC#C)CO1,2.34321,1.28601,0.97258,1.2522,83.08,-0.2565,0.0461,0.3026,1293.3946,0.179121,-387.041942,-387.031726,-387.030782,-387.077224,38.134,-2007.9729516991,-2020.2269474511,-2032.081847479,-1867.4868642881 +gdb_33898,C#CC12NC1C1COC21,4.03326,1.31249,1.18466,2.8354,76.92,-0.2265,0.0192,0.2457,1049.946,0.124259,-400.62946,-400.622193,-400.621249,-400.660993,28.974,-1601.217852845,-1610.878981409,-1619.768901412,-1491.4985317041 +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_8211,CC12COCC1(C)N2,2.7156,2.37248,1.59456,3.0855,71.44,-0.2302,0.0711,0.3013,880.7949,0.165652,-365.051274,-365.043277,-365.042332,-365.083017,30.559,-1769.072745291,-1780.940823008,-1791.609731026,-1641.870395901 +gdb_132387,c1c(nc(nc1F)F)N,2.00051,1.83799,0.95811,4.9897,60.04,-0.2512,-0.019,0.2323,1072.2575,0.0781,-518.135614,-518.128579,-518.127635,-518.167185,26.577,-1291.8301879761,-1298.080805125,-1304.5987411081,-1208.178845713 +gdb_131048,C(=O)Nc1[nH]c(=O)on1,5.97572,0.96912,0.83389,7.3727,59.3,-0.2549,-0.0367,0.2182,1240.5587,0.077405,-505.974315,-505.966484,-505.96554,-506.008383,27.149,-1247.40004074,-1253.150533216,-1259.668469199,-1164.885117276 +gdb_117450,CCCC(=O)COC=N,5.88406,0.6085,0.56868,4.8163,79.34,-0.2476,-0.0267,0.2209,1967.4212,0.16786,-440.301244,-440.290643,-440.289699,-440.33866,36.247,-1885.4072663101,-1896.529863335,-1907.791767358,-1752.3816334 +gdb_131523,OC1CCC2=NOC=C12,3.06997,1.54368,1.13511,1.794,69.85,-0.2608,-0.0211,0.2397,1040.5417,0.126402,-437.880672,-437.873456,-437.872512,-437.912496,27.842,-1622.17979099,-1631.872295004,-1640.762215007,-1512.387051296 +gdb_12524,OC1C=CCCC=C1,3.27714,1.83415,1.27089,1.8596,75.0,-0.2433,0.0093,0.2526,970.011,0.155379,-347.804792,-347.797188,-347.796244,-347.837255,29.153,-1763.3498632111,-1774.57662673,-1784.653166252,-1643.5929081061 +gdb_105680,OCC1(CCC1O)C=O,2.2683,1.2613,1.20101,2.9875,72.2,-0.2565,-0.0387,0.2178,1163.6222,0.157687,-460.153033,-460.143692,-460.142748,-460.187132,34.611,-1804.6744684061,-1815.699174027,-1826.368082045,-1676.3049522761 +gdb_79498,CC1C2C3CC2C13C=O,2.30974,1.78891,1.22567,2.7208,80.72,-0.243,-0.03,0.2131,1068.5342,0.158434,-385.826284,-385.818178,-385.817233,-385.85908,30.959,-1872.9882356911,-1884.7891699451,-1895.457450454,-1744.3131226781 +gdb_47945,C1COCCOC(=O)N1,2.35842,1.74013,1.18978,2.9882,68.39,-0.2482,0.0352,0.2833,1051.6049,0.149829,-476.250485,-476.242522,-476.241578,-476.283073,30.367,-1717.2223041301,-1728.2225369,-1738.298448913,-1594.281995868 +gdb_30139,CC1OC1C1=CNC=N1,3.81575,1.0844,1.04569,3.3303,74.88,-0.221,0.0259,0.2469,1200.7864,0.137335,-418.028982,-418.021022,-418.020078,-418.062025,29.751,-1702.9747122851,-1713.088902347,-1722.571818355,-1587.209341929 +gdb_31595,C(c1nc(c(o1)N)O)O,3.22049,1.11261,0.88248,2.0855,66.84,-0.196,-0.0006,0.1953,1268.9233,0.112303,-491.10036,-491.091249,-491.090304,-491.135277,32.045,-1474.7559640751,-1482.3695307721,-1490.665827261,-1373.025460013 +gdb_78775,CC1(O)C2C3C(O)C1N23,2.64297,1.78296,1.34583,2.6456,70.8,-0.245,0.0565,0.3015,981.9259,0.14674,-439.015785,-439.007552,-439.006608,-439.047884,32.446,-1706.6217945931,-1717.4532274421,-1727.529139455,-1583.630658102 +gdb_58986,CC(C)C1=NC(C)CO1,2.98243,1.07746,0.93358,1.1075,83.84,-0.2394,0.0305,0.27,1396.3581,0.193692,-404.387608,-404.377644,-404.3767,-404.423225,36.195,-2075.934686435,-2089.23473969,-2101.682635723,-1928.665226734 +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_34488,N#CC1=C2CCC2CC1,2.82945,1.39585,0.99678,4.9325,87.02,-0.2447,-0.0374,0.2073,1180.2593,0.149834,-364.823711,-364.816025,-364.815081,-364.856078,29.632,-1859.445336453,-1870.6212717431,-1880.697183756,-1737.134419718 +gdb_68283,CC12CC(O1)C2(C)C=O,2.37499,1.50102,1.38776,1.8689,76.38,-0.2397,-0.0324,0.2074,1061.4998,0.156093,-422.973456,-422.964467,-422.963522,-423.006814,33.98,-1828.6641374761,-1839.910353774,-1850.5786342831,-1700.0856608491 +gdb_103761,OCC1(O)CC1(O)CO,3.37661,1.00856,0.8969,0.95,68.59,-0.2376,0.0597,0.2973,1325.1486,0.155855,-497.263155,-497.252788,-497.251844,-497.298085,38.238,-1737.1011617411,-1747.481415619,-1758.150323637,-1608.9970819181 +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_26663,Cc1c(oc(c1O)N)C,2.22917,1.60487,0.94791,0.671,77.76,-0.1712,0.0426,0.2139,1228.4203,0.145701,-439.118219,-439.108098,-439.107154,-439.153018,35.992,-1770.9000514991,-1780.546747356,-1790.622659369,-1649.603189308 +gdb_122751,COCCCC#CCO,7.45759,0.38523,0.37877,1.1991,86.72,-0.2427,0.0363,0.279,2848.7969,0.179216,-424.177276,-424.165667,-424.164723,-424.217127,38.417,-1956.2204019421,-1967.5996501481,-1979.454550176,-1818.3453794801 +gdb_71434,OC12CC3C1C2C3C=O,4.53946,1.07442,0.99673,2.471,73.06,-0.2385,-0.0191,0.2194,1180.1808,0.135226,-421.774519,-421.766836,-421.765892,-421.806793,29.915,-1704.1719994571,-1714.460637021,-1723.943553029,-1588.2842648461 +gdb_45189,O=C1OC2CC3C2NC13,2.96218,1.93477,1.63901,3.8288,67.45,-0.2384,-0.0013,0.237,854.5675,0.127918,-437.876046,-437.869987,-437.869042,-437.906361,25.191,-1619.276934356,-1629.695466283,-1638.584758777,-1508.537283581 +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_108346,COC12COC1C1CC21,2.63512,1.69116,1.33678,2.2447,73.93,-0.2371,0.0619,0.299,1023.0661,0.159004,-422.946043,-422.938143,-422.937198,-422.978337,30.91,-1811.462233259,-1823.391806858,-1834.060087367,-1682.2160870561 +gdb_90102,CN1CC23CC(C12)N3C,4.24891,1.1767,1.1327,0.5339,86.75,-0.2129,0.0624,0.2752,1195.0015,0.181785,-383.094069,-383.085825,-383.084881,-383.126213,33.174,-1879.808003503,-1893.2988194941,-1905.153719522,-1736.992602684 +gdb_4134,CN1CC1C(C)=NO,3.38588,1.37688,1.30346,1.029,72.08,-0.2248,-0.0027,0.2222,1041.1251,0.151588,-381.048755,-381.039631,-381.038686,-381.083215,32.537,-1618.8878787761,-1629.159573597,-1639.23548561,-1499.767845306 +gdb_22399,ON=C1CC(CC=O)C1,6.88542,0.63657,0.60053,1.9554,77.9,-0.2499,-0.0272,0.2228,1757.2969,0.144887,-439.039449,-439.030021,-439.029077,-439.075263,33.397,-1721.471167569,-1731.552727163,-1741.628639176,-1600.811227013 +gdb_73225,CC12NCC1NCC2=O,2.20872,1.90953,1.35452,2.922,74.37,-0.2061,-0.0167,0.1895,1016.4188,0.160548,-419.199372,-419.191031,-419.190087,-419.232208,31.978,-1809.553350881,-1821.205565502,-1831.87447352,-1680.28712439 +gdb_113016,CCC1CN(C=O)C=N1,5.32951,0.84237,0.76617,3.5653,80.84,-0.2439,-0.0228,0.2211,1497.7028,0.160088,-419.253152,-419.244171,-419.243227,-419.2878,32.05,-1843.300784901,-1854.5513937621,-1865.22030178,-1715.171604718 +gdb_45659,O=C1NC=C2C=CCC12,3.29271,1.6019,1.11768,2.9936,79.51,-0.1948,-0.0224,0.1724,1030.784,0.127044,-400.798862,-400.791955,-400.791011,-400.830116,27.518,-1707.519132463,-1717.406164267,-1726.29608427,-1597.624736311 +gdb_19463,O=CC1C2OC1C=C2,5.30569,1.52122,1.49725,2.7196,61.9,-0.2422,-0.0437,0.1984,850.3597,0.107117,-382.48936,-382.483051,-382.482107,-382.520033,24.154,-1429.422831388,-1437.9073805771,-1445.611936079,-1335.0285350451 +gdb_51763,O=CNC1COC1C#C,2.61653,1.16895,0.89458,2.8204,72.41,-0.2611,0.0057,0.2668,1268.4144,0.123087,-437.847902,-437.839077,-437.838133,-437.882612,31.353,-1601.61632106,-1610.299163093,-1619.189083096,-1493.63457234 +gdb_94726,CC12COC1C(O)CO2,2.74285,1.53516,1.27363,1.9556,70.51,-0.2442,0.0504,0.2946,1056.2914,0.158853,-460.143976,-460.135524,-460.13458,-460.17674,32.306,-1798.9911193931,-1810.573680515,-1821.2425885331,-1669.7838787481 +gdb_133100,c1nc(nc(n1)F)CO,2.96248,1.37721,0.94563,1.4971,61.5,-0.2764,-0.0682,0.2082,1118.1419,0.089911,-494.083326,-494.07593,-494.074986,-494.116176,26.199,-1355.578827286,-1362.4914664301,-1369.6023984181,-1265.957364397 +gdb_53261,CC#CC1OC1(C)C=O,3.97285,0.80194,0.73839,4.0865,81.61,-0.2482,-0.0457,0.2025,1566.3205,0.131129,-421.79256,-421.782248,-421.781304,-421.829594,34.795,-1715.4928893261,-1724.131805729,-1733.614721737,-1602.592097555 +gdb_50912,O=CCC(C#C)C1CN1,2.3863,1.10513,0.83497,3.6413,78.46,-0.2501,-0.0323,0.2178,1372.5322,0.145012,-401.88874,-401.879153,-401.878208,-401.924259,34.07,-1763.5757664511,-1773.558179623,-1783.633464127,-1642.9867344121 +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_78725,CN1C2C3C1CC23C#N,3.64945,1.26175,1.2071,4.2128,78.93,-0.2286,0.0192,0.2477,1077.8283,0.136919,-380.815678,-380.808162,-380.807218,-380.847545,29.34,-1705.800385312,-1716.193816879,-1725.676732887,-1589.5530880441 +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_22900,CC1OCC(=O)C1=NO,2.35235,1.56022,1.04015,1.9873,70.17,-0.2389,-0.0789,0.16,1128.9624,0.122599,-474.991084,-474.982442,-474.981498,-475.024775,31.397,-1554.7884619351,-1563.585510606,-1572.475430609,-1445.911257872 +gdb_9057,OC(CCC#C)C#C,5.05243,0.90273,0.79919,1.2488,73.12,-0.2581,0.0268,0.2849,1369.455,0.126788,-346.530817,-346.521513,-346.520569,-346.565041,33.382,-1591.7707048501,-1600.153597581,-1609.044145093,-1486.489754866 +gdb_38678,C1C2CC3CC(CC12)O3,2.56571,1.83097,1.42392,1.4241,80.53,-0.2372,0.0766,0.3138,1003.9497,0.186423,-387.070106,-387.062959,-387.062015,-387.10123,30.018,-2025.6461151751,-2039.8259360481,-2051.680836076,-1882.5508453421 +gdb_70889,OC12CC3(O)CC1C23O,2.5057,1.5957,1.40368,1.0841,68.12,-0.2224,0.058,0.2804,990.9728,0.134357,-458.893198,-458.884927,-458.883983,-458.925244,32.873,-1641.9682873051,-1651.887322068,-1661.3702380761,-1525.6814569701 +gdb_106608,COC12CC(CC1)C2=O,2.52841,1.59411,1.32459,2.4524,74.89,-0.219,-0.0063,0.2128,1052.8829,0.159702,-423.020258,-423.011981,-423.011037,-423.053138,31.501,-1858.0328136941,-1869.7258164001,-1880.394724418,-1729.1543877651 +gdb_9907,CC1(CC1)CCCO,4.53864,0.86551,0.82054,1.3125,78.76,-0.2609,0.0806,0.3415,1477.8756,0.198978,-350.193488,-350.183767,-350.182823,-350.228257,35.572,-2006.5748616471,-2020.0273995891,-2032.475923131,-1861.523018752 +gdb_47871,N=C1OCCOCC1=O,2.32737,1.76758,1.16728,3.9109,67.49,-0.2586,-0.064,0.1946,1040.4515,0.124475,-475.014963,-475.006834,-475.00589,-475.048667,29.306,-1569.7727493461,-1578.8917101341,-1587.7816301371,-1460.9037029 +gdb_93331,OC1COC(=N)C1C#N,2.31771,1.72891,1.13398,4.7982,66.6,-0.28,0.003,0.283,1040.4879,0.113451,-453.96851,-453.960491,-453.959546,-454.001413,29.415,-1528.694755188,-1536.994189222,-1545.290485711,-1425.956471672 +gdb_40629,C1OC1C1C2CC1CC2,3.7967,1.07951,1.05823,1.8107,82.33,-0.2595,0.0914,0.3509,1244.2974,0.185236,-387.055261,-387.047726,-387.046782,-387.087606,30.303,-2016.33074407,-2030.2670914511,-2042.121991479,-1874.001662726 +gdb_126335,CCc1c[nH]ncc1=O,2.89281,1.40034,1.014,4.9452,78.84,-0.2263,-0.0379,0.1884,1164.9416,0.13792,-418.04485,-418.036722,-418.035778,-418.07779,30.398,-1712.932025097,-1722.940793647,-1732.423709655,-1597.102021314 +gdb_16406,O=C1NCC2CC1C2,3.5455,2.20146,1.73705,3.9074,67.83,-0.2361,0.0362,0.2723,793.8521,0.146248,-363.897879,-363.891547,-363.890603,-363.928179,25.482,-1673.15862215,-1684.294396864,-1693.777940381,-1558.421739045 +gdb_51435,N=C1C(OC=O)C2CN12,3.41903,1.07884,0.90769,2.6994,69.0,-0.2644,-0.0192,0.2452,1240.6118,0.111916,-453.909874,-453.901922,-453.900977,-453.943504,28.439,-1491.900137464,-1500.241614601,-1508.53791109,-1389.618052991 +gdb_9836,COC(=O)C1(CC1)O,3.97578,1.55321,1.24084,1.8282,62.4,-0.249,0.0086,0.2576,987.1423,0.128356,-420.892378,-420.883734,-420.88279,-420.925735,30.659,-1545.3017808731,-1554.097574526,-1562.988122038,-1438.964733242 +gdb_10237,CC(=O)C(C#C)C#N,2.204,1.95137,1.33323,2.8679,64.58,-0.2708,-0.0492,0.2216,942.4754,0.091916,-361.451461,-361.44274,-361.441796,-361.485542,29.678,-1393.712549216,-1399.794993953,-1406.90655345,-1308.090201184 +gdb_37958,C1N2C3COCC=C1C23,3.09632,1.82448,1.4394,1.0358,76.47,-0.2369,-0.0194,0.2174,927.7506,0.150161,-401.856324,-401.849525,-401.848581,-401.887132,28.049,-1743.234434707,-1754.9663429711,-1765.042254984,-1619.689207769 +gdb_10071,CCC(CO)CC#N,3.35857,1.2286,0.96135,4.4008,71.99,-0.2676,0.0222,0.2898,1222.1309,0.164265,-365.081067,-365.071532,-365.070588,-365.115711,33.656,-1787.7681209281,-1798.671089803,-1809.34062533,-1662.386175147 +gdb_891,NC1=COC(=N)O1,7.09891,2.27719,1.74028,3.0803,49.51,-0.2198,0.0181,0.2379,662.8337,0.079235,-376.582598,-376.576571,-376.575627,-376.612425,22.003,-1094.5702237901,-1100.564189758,-1106.490384754,-1021.526921172 +gdb_79410,OC1C2C3CC2(O)C13O,2.47485,1.55463,1.47755,1.8528,67.72,-0.2487,0.0598,0.3085,984.3,0.134485,-458.880796,-458.872565,-458.871621,-458.912948,32.362,-1634.1859206871,-1644.13005581,-1653.612971818,-1517.965606306 +gdb_132589,Cc1c(nc(cn1)F)C,3.0467,1.37476,0.95852,2.0737,75.14,-0.2524,-0.0464,0.206,1167.3612,0.123594,-442.101986,-442.093853,-442.092909,-442.134778,30.071,-1652.225549419,-1661.3426276801,-1670.232547683,-1543.075378941 +gdb_24713,c1c2c(ncn1)COC2,3.89404,1.55755,1.12857,1.3408,72.6,-0.2555,-0.046,0.2095,1004.7728,0.116285,-416.859656,-416.852988,-416.852044,-416.891804,24.721,-1597.063743265,-1606.211569467,-1614.508493465,-1494.107714126 +gdb_75079,CC1=NCC(=O)N1C=N,2.2878,1.79869,1.01974,4.1439,74.33,-0.2454,-0.0267,0.2187,1116.5525,0.124538,-434.118582,-434.110212,-434.109268,-434.151981,30.271,-1610.595347341,-1619.56307846,-1628.452998463,-1501.430744156 +gdb_63781,CC1(C)CC2C1OC2=O,3.4407,1.25805,1.16871,4.2052,74.9,-0.2706,0.0092,0.2798,1127.9115,0.158633,-423.048331,-423.039933,-423.038988,-423.081099,32.351,-1875.6488738511,-1887.2659479681,-1897.9342284771,-1746.7001669141 +gdb_48648,O=CC12CC1(CC2)C#N,2.39712,1.42618,1.1247,4.1343,76.76,-0.2648,-0.0493,0.2155,1107.8572,0.12409,-400.75109,-400.742986,-400.742041,-400.784032,29.916,-1677.541772515,-1686.677676046,-1695.56696854,-1568.7066115551 +gdb_6465,CCC1(C)CC(=O)O1,3.70058,1.44453,1.3029,4.2568,67.89,-0.2693,0.0152,0.2845,1017.5859,0.1523,-384.986329,-384.977926,-384.976982,-385.019128,31.137,-1740.5901117811,-1751.3148681001,-1761.391407622,-1620.7879760281 +gdb_22199,C(CO)C(=NO)CC=O,2.14522,0.90923,0.68507,3.3687,72.49,-0.245,-0.0315,0.2135,1605.4877,0.143926,-476.181713,-476.17126,-476.170316,-476.218679,35.903,-1674.0672551821,-1683.5049905421,-1693.5809025551,-1553.874181322 +gdb_11417,CCC1COC(=N)O1,3.74898,1.57791,1.24973,4.2316,65.65,-0.2519,0.0573,0.3093,999.3504,0.143003,-401.029016,-401.02124,-401.020296,-401.061679,28.177,-1618.7724171201,-1629.001441329,-1638.484984846,-1505.2623141101 +gdb_73187,OC12CCC1OC2C#N,2.44764,1.48556,1.36327,3.8321,68.59,-0.2658,-0.0057,0.2601,1016.2586,0.123412,-437.856534,-437.848308,-437.847364,-437.889718,30.33,-1607.0329787481,-1616.091698672,-1624.9816186751,-1498.0936512941 +gdb_25566,c1cnc([nH]1)CCC=O,6.47711,0.69888,0.65293,4.3753,76.34,-0.2242,-0.0205,0.2036,1639.9987,0.136582,-418.058187,-418.049596,-418.048652,-418.093444,30.173,-1721.30111263,-1731.0193445131,-1740.502260521,-1606.9250472001 +gdb_132555,Cc1cnc(nc1F)F,3.20304,1.37571,0.96813,3.5414,62.62,-0.2755,-0.0483,0.2272,1092.53,0.088866,-502.069663,-502.062371,-502.061427,-502.101878,26.462,-1399.049513261,-1406.02804085,-1413.1389728381,-1309.424912827 +gdb_130766,O=C1ON=C2C3CC3N12,3.55671,1.68577,1.26831,6.2563,63.57,-0.2555,-0.02,0.2355,921.8962,0.090423,-452.689949,-452.683647,-452.682703,-452.720851,24.399,-1354.2378405531,-1361.8376020521,-1368.94853404,-1263.6148733 +gdb_31962,CCc1cnc(o1)OC,4.56378,0.93699,0.81974,0.3447,76.23,-0.2114,0.0276,0.2389,1438.6612,0.147631,-439.124175,-439.115138,-439.114194,-439.158606,31.965,-1774.637495103,-1784.9644107161,-1795.040322729,-1653.1097096001 +gdb_6739,CCN=CNC(=O)N,5.80086,0.888,0.77807,2.5429,71.79,-0.2392,0.0108,0.25,1436.2351,0.142014,-397.229904,-397.22084,-397.219896,-397.264029,32.283,-1583.956335273,-1593.376500381,-1602.860043898,-1471.003460255 +gdb_19527,CCN1C2COCC12,3.62228,1.65859,1.58058,0.6698,71.34,-0.2207,0.0873,0.308,926.8253,0.166646,-365.034812,-365.027189,-365.026244,-365.066855,28.74,-1758.742692133,-1770.8454582161,-1781.514366234,-1631.728595443 +gdb_29816,Cn1cc(nc1C=O)O,2.50953,1.41782,0.91119,5.0662,75.16,-0.2185,-0.0581,0.1604,1200.2813,0.112669,-453.990982,-453.982535,-453.98159,-454.025039,29.957,-1542.796137436,-1550.826997618,-1559.123294107,-1440.781999306 +gdb_11550,COC(=O)CC1CO1,5.93697,1.00461,0.96577,2.4207,61.98,-0.2695,0.0122,0.2817,1227.1614,0.128604,-420.883948,-420.875335,-420.874391,-420.918719,29.064,-1540.011880003,-1548.827126435,-1557.717673947,-1434.562130098 +gdb_11400,OCC1CC(O)C=C1,5.02673,1.16443,1.03584,2.2524,69.57,-0.2451,0.0144,0.2595,1136.4471,0.154004,-384.940901,-384.932669,-384.931724,-384.973905,30.579,-1712.0836329291,-1722.9156932871,-1732.9916053,-1592.410136521 +gdb_16835,CC1CC(O)C2CC12,3.43451,1.74567,1.37645,1.4677,73.91,-0.2526,0.0764,0.329,968.3334,0.178359,-349.007255,-348.999443,-348.998499,-349.038938,30.904,-1890.054597964,-1902.927945099,-1914.190476631,-1756.437224067 +gdb_60653,NC(=O)C(O)C1CCO1,2.48006,1.41483,1.13377,3.2499,67.17,-0.2565,0.0166,0.273,1119.8668,0.147758,-476.237801,-476.228951,-476.228007,-476.271909,32.73,-1709.262979974,-1719.706612261,-1729.782524274,-1587.276485392 +gdb_125033,Cc1c(n(nn1)C=O)N,3.4289,1.29408,0.9474,6.6589,72.11,-0.2369,-0.0593,0.1776,1174.2049,0.112188,-450.137121,-450.128425,-450.127481,-450.170801,30.608,-1473.624565348,-1481.49854828,-1489.795472278,-1371.013666159 +gdb_9689,COC1(C)CC1CO,3.4268,1.28172,1.10972,1.0211,72.14,-0.2439,0.0809,0.3248,1157.9907,0.17438,-386.110654,-386.100945,-386.100001,-386.1451,34.814,-1818.2625482921,-1829.9448833451,-1841.207414877,-1686.12295809 +gdb_123570,C1C2CC3=CN=NN3C12,3.97958,1.64424,1.28285,5.3743,73.5,-0.2471,0.0069,0.254,950.2864,0.128493,-396.920351,-396.91415,-396.913206,-396.950891,25.086,-1622.879463525,-1633.2088891741,-1642.098809177,-1512.1768357811 +gdb_90368,CC1NC2C(=N)OC12C,2.38194,1.55368,1.30863,3.7177,77.08,-0.2332,0.0215,0.2547,1084.1916,0.158842,-419.18581,-419.177168,-419.176224,-419.218764,33.174,-1801.043073823,-1812.506408235,-1823.175316253,-1671.8508933941 +gdb_87645,CC1CC11OC(=N)C1O,2.72595,1.28244,1.11252,1.4169,74.53,-0.254,0.0144,0.2684,1173.4794,0.145817,-439.063153,-439.054001,-439.053057,-439.09718,33.544,-1736.3456409051,-1746.6003929831,-1756.6763049961,-1614.564341766 +gdb_104230,CCC1(O)CNC1=NC,2.19622,1.32232,1.06007,2.3162,81.81,-0.2299,0.0291,0.2591,1277.6865,0.180634,-420.399899,-420.389361,-420.388417,-420.435738,37.725,-1935.04322821,-1947.093911046,-1958.948811074,-1794.290449474 +gdb_57774,CC(C)C#CC1(C)CO1,3.40533,0.72251,0.65169,1.9358,89.81,-0.2434,0.0347,0.2781,1822.2115,0.179249,-387.054143,-387.043461,-387.042517,-387.091447,38.198,-2015.6291890081,-2027.5907655661,-2039.445665594,-1876.4119247951 +gdb_122454,CCCCC1CC1C#N,3.46874,0.6627,0.59237,4.1943,88.05,-0.2835,0.0322,0.3158,1929.91,0.193529,-367.229566,-367.219327,-367.218383,-367.266039,36.686,-2113.43776182,-2126.5658776091,-2139.013773642,-1966.9614734951 +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_79488,CN1C2C3OC2C13C#C,2.36201,1.91182,1.24583,1.4425,76.01,-0.2287,0.0139,0.2427,1004.9567,0.121798,-400.586011,-400.578276,-400.577332,-400.617977,30.288,-1573.953214304,-1583.320668656,-1592.210588659,-1464.50560456 +gdb_26909,c1c(=O)[nH]c(c(n1)N)O,3.21902,1.43052,0.99561,4.2777,70.39,-0.2132,-0.0494,0.1638,1094.012,0.10321,-470.066431,-470.058958,-470.058014,-470.09829,28.626,-1441.536892633,-1449.2897663281,-1456.9936943211,-1344.520863688 +gdb_47097,O=C1CNC2CCOC12,2.87946,1.63069,1.21483,4.2729,71.52,-0.2296,-0.0285,0.2011,1032.5279,0.149889,-439.101508,-439.093945,-439.093001,-439.134306,28.822,-1760.4137486001,-1771.6656124791,-1781.741524492,-1637.8612409 +gdb_12286,COC1CC(C)C1C,3.7042,1.34933,1.12875,1.0006,78.75,-0.2419,0.0803,0.3222,1161.7528,0.198923,-350.193001,-350.183566,-350.182622,-350.226862,34.717,-2006.269264764,-2019.90127028,-2032.349793822,-1860.647643697 +gdb_39039,C1C2CC11OC1CC=C2,2.40382,2.19341,1.44987,2.0947,79.33,-0.2432,0.0047,0.248,940.5582,0.161991,-385.845082,-385.838401,-385.837457,-385.875556,28.852,-1884.784149873,-1897.479284452,-1908.14819247,-1754.6519609621 +gdb_56139,CC(=O)CCC(C)(C)O,3.18342,0.75556,0.7066,3.0417,82.85,-0.2383,-0.0031,0.2353,1731.9338,0.200719,-425.461878,-425.450224,-425.44928,-425.499906,41.735,-2134.4680984461,-2147.5962142351,-2160.637106273,-1982.0781653051 +gdb_70075,CC12CC1C=CC1NC21,2.55772,1.78819,1.36109,1.4799,84.02,-0.2244,0.0167,0.2411,1026.1523,0.173389,-365.992097,-365.984538,-365.983594,-366.023539,31.363,-1964.7664470131,-1977.7991814341,-1989.061085457,-1828.5041226811 +gdb_127849,Cc1c(=NC)ccon1,2.55575,1.54719,0.97539,2.3068,82.26,-0.23,-0.0451,0.1848,1183.3111,0.135037,-417.990602,-417.981981,-417.981037,-418.024085,31.51,-1678.8909168651,-1688.5903234781,-1698.073239486,-1563.401650469 +gdb_22123,CC1(CC(C1)=NO)C#N,3.57969,0.93099,0.88273,3.5563,77.57,-0.2599,-0.013,0.247,1342.0257,0.134153,-417.973758,-417.964665,-417.963721,-418.007981,33.511,-1668.321155269,-1677.7243776341,-1687.2072936421,-1553.296245533 +gdb_34067,C#CC12CC3C(C1)C3C2,3.8074,1.37188,1.37178,0.8727,84.04,-0.2539,0.0595,0.3134,1019.0681,0.16177,-348.738239,-348.731215,-348.730271,-348.769221,29.935,-1954.4150585491,-1966.8955850501,-1977.564493068,-1824.8576678821 +gdb_447,N=C1OCCO1,7.9234,3.7995,2.67986,4.2769,43.85,-0.2556,0.0548,0.3105,471.4994,0.08682,-322.44415,-322.439107,-322.438163,-322.472719,17.613,-1060.14508005,-1066.756514874,-1072.683337379,-989.062115548 +gdb_129692,C#Cc1c(c(n[nH]1)O)N,3.44601,1.28828,0.93876,1.4476,76.43,-0.1924,-0.0107,0.1817,1154.4972,0.100822,-432.852534,-432.843682,-432.842738,-432.8857,32.554,-1443.990452823,-1450.878619116,-1458.582547109,-1348.050601813 +gdb_118087,CC1(CN1)C(O)CCO,3.14828,0.87261,0.75882,1.7111,78.7,-0.2468,0.0712,0.318,1559.4085,0.192944,-441.455347,-441.445017,-441.444073,-441.490892,38.284,-1981.7656658231,-1994.835423275,-2007.283319308,-1834.195001802 +gdb_132929,c1c(c(c[nH]c1=O)O)F,3.15193,1.36264,0.95135,4.8923,65.28,-0.2099,-0.0394,0.1704,1102.4367,0.089376,-497.907042,-497.899623,-497.898679,-497.9389,28.223,-1405.8341405691,-1412.732974515,-1419.843906503,-1315.950378918 +gdb_85905,CC1CC(C)(O)C2CC12,2.56073,1.36265,1.18564,1.4367,84.61,-0.2526,0.0749,0.3276,1197.2366,0.205641,-388.301346,-388.292126,-388.291181,-388.334419,37.038,-2170.4086764211,-2185.0647766251,-2198.105041154,-2015.1654598571 +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_90234,OC1CC23COC12CN3,2.71821,1.73564,1.56525,2.0601,70.06,-0.2217,0.0372,0.2589,933.8533,0.148135,-438.981296,-438.973808,-438.972864,-439.012943,30.238,-1684.9796366921,-1696.2785637461,-1706.354475759,-1561.704866133 +gdb_96341,CC1(C)OCCCC1O,2.11594,1.63938,1.3377,1.7693,80.65,-0.244,0.0736,0.3175,1122.1233,0.206191,-425.444546,-425.435269,-425.434325,-425.477585,37.167,-2123.5921124581,-2138.21181714,-2151.252709178,-1968.071536916 +gdb_118377,CCOC(CC#C)C#N,1.70472,1.24703,0.75595,3.0101,79.09,-0.2751,0.0104,0.2856,1491.4658,0.144168,-401.919641,-401.909273,-401.908329,-401.956023,35.963,-1782.9664220601,-1792.458750703,-1802.534662716,-1662.918930288 +gdb_5247,c1cnc([nH]1)CCO,6.56802,1.06047,0.98302,2.3247,66.96,-0.2177,0.0313,0.249,1165.3907,0.132451,-379.956679,-379.948927,-379.947983,-379.989978,27.782,-1561.451980006,-1570.807511687,-1579.698059199,-1454.974370359 +gdb_58010,CC(O)C(=O)NCC=O,3.88814,0.73165,0.66348,2.5352,70.98,-0.2603,-0.0411,0.2192,1658.9672,0.144432,-476.261177,-476.250856,-476.249912,-476.298309,35.527,-1723.931630358,-1733.452196906,-1743.528108919,-1603.8427229921 +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_8484,CC1CC2(C)OC12C,2.99668,1.92294,1.4547,1.8073,75.46,-0.2364,0.0887,0.3252,969.2818,0.174785,-348.992357,-348.983543,-348.982599,-349.024911,33.329,-1880.7059688821,-1892.9505519991,-1904.213083531,-1747.635155324 +gdb_81031,CC1C2CC1(C)CCO2,2.36606,1.69679,1.26355,1.4371,84.59,-0.2311,0.0799,0.311,1117.6024,0.206895,-388.288157,-388.279539,-388.278595,-388.320502,34.924,-2162.1324602201,-2177.1663208421,-2190.20721288,-2006.432417104 +gdb_40668,C1CC1C1CC11CCO1,3.60224,0.98638,0.90186,1.6492,83.87,-0.218,0.0774,0.2954,1386.3987,0.182259,-387.038802,-387.030056,-387.029112,-387.073091,33.142,-2006.002573439,-2019.1790074211,-2031.033907449,-1864.893369591 +gdb_99716,CCC(C(C)=O)C(N)=O,1.80779,1.46962,0.96337,4.806,75.78,-0.244,-0.0124,0.2315,1304.3276,0.167674,-440.347153,-440.33616,-440.335216,-440.384407,38.383,-1914.2155769911,-1925.092190488,-1936.354094511,-1781.0882876231 +gdb_92864,OC1CN=C2OCOC12,2.96656,1.72661,1.28167,2.4258,65.18,-0.2554,0.0154,0.2707,969.0316,0.125907,-475.014788,-475.007461,-475.006517,-475.04662,27.726,-1569.6629352711,-1579.285158277,-1588.17507828,-1459.619191977 +gdb_79838,CC1C2C3OCC1C23O,2.6628,1.68042,1.43613,0.9868,73.75,-0.2192,0.0699,0.2891,993.78,0.159831,-422.989413,-422.981613,-422.980669,-423.021131,31.357,-1838.6772985891,-1850.669623088,-1861.338531106,-1709.0697072021 +gdb_59899,CC(C)OC(=O)CC#N,4.61337,0.74965,0.70025,5.6639,73.83,-0.2914,-0.0051,0.2863,1624.2279,0.144666,-439.144217,-439.134016,-439.133072,-439.18093,35.163,-1787.2140304811,-1796.810525618,-1806.8864376311,-1667.118220516 +gdb_131509,OC1CC2=NNN=C2C1,3.75507,1.36811,1.16007,0.7756,69.86,-0.2557,-0.0121,0.2436,1039.7862,0.127914,-434.07253,-434.065485,-434.064541,-434.104082,27.553,-1581.697302873,-1591.4964834171,-1600.3864034201,-1471.373690565 +gdb_45425,N=C1OC2CCC1OC2,2.53716,1.74075,1.7148,3.508,72.04,-0.2531,0.0245,0.2776,924.5773,0.15144,-439.109341,-439.102372,-439.101428,-439.14068,27.918,-1765.329026597,-1776.953630822,-1787.029542835,-1641.860983266 +gdb_116374,OCC1CCCC=CC1,2.90269,1.08183,0.84121,1.5788,87.37,-0.2313,0.026,0.2572,1421.725,0.207306,-388.301146,-388.291809,-388.290864,-388.335289,35.734,-2170.2831746211,-2184.8658562721,-2197.906120801,-2015.7113926871 +gdb_42040,C1CC2COCCCC12,2.74226,1.43135,1.04082,1.209,84.99,-0.2406,0.0798,0.3203,1217.587,0.209044,-388.288408,-388.280236,-388.279292,-388.321679,32.559,-2162.2899649791,-2177.6036946151,-2190.644586653,-2007.1709951971 +gdb_55498,C(C=O)C#CCC(=O)N,4.37608,0.58545,0.5381,2.0483,75.83,-0.246,-0.0391,0.2069,1942.4884,0.121045,-437.902296,-437.89198,-437.891036,-437.941188,34.366,-1635.749045606,-1643.4962717201,-1652.386191723,-1530.391539524 +gdb_130727,O=C1NN=NC(=C1)C#N,3.81357,1.24479,0.93847,2.6737,67.59,-0.2866,-0.12,0.1666,1104.1795,0.06732,-447.734831,-447.727987,-447.727043,-447.766506,24.783,-1221.869209566,-1227.35112819,-1233.276068168,-1144.742078376 +gdb_60592,CC(C1COC1)N1CC1,2.9774,1.09781,0.85686,1.9056,82.22,-0.2374,0.0779,0.3153,1386.3244,0.19376,-404.291866,-404.282514,-404.28157,-404.326536,34.504,-2015.8557197571,-2029.53980852,-2041.987704553,-1867.992009033 +gdb_35967,C#CC1OCCCCO1,3.13416,1.24564,0.95552,2.458,78.28,-0.2525,0.0398,0.2922,1240.7133,0.159115,-422.982771,-422.974183,-422.973239,-423.016077,32.686,-1834.5093838111,-1846.007231218,-1856.676139236,-1705.898276716 +gdb_7757,CC1NC(=O)NC=C1,3.42716,1.93364,1.35605,3.2921,67.47,-0.2115,0.0134,0.2249,905.1202,0.132604,-379.982595,-379.975029,-379.974084,-380.014951,28.284,-1577.71450325,-1587.186751605,-1596.076671608,-1470.645152616 +gdb_90193,OC1CC23CC4C2C1N34,4.08209,1.55317,1.39679,1.5151,75.58,-0.2297,0.0661,0.2959,952.0788,0.149556,-401.843732,-401.837056,-401.836112,-401.874494,27.919,-1735.3328413791,-1747.1419332501,-1757.217845263,-1611.7587490271 +gdb_107194,OCC12NC1C1C(O)C21,3.82181,1.15279,1.10996,3.9403,71.08,-0.2148,0.0475,0.2623,1142.5501,0.147853,-438.984754,-438.976844,-438.9759,-439.017038,31.473,-1687.1495628141,-1698.18368107,-1708.259593083,-1564.274515488 +gdb_93092,CC1CN=COC(C)C1,2.20449,1.46337,0.92754,2.3455,84.22,-0.2363,0.023,0.2593,1314.1258,0.19461,-404.368099,-404.358745,-404.357801,-404.402314,35.248,-2063.692613354,-2077.375447099,-2089.823343132,-1915.543386035 +gdb_105494,CNC1(COC1)C(=O)N,1.96081,1.56336,1.23194,3.744,71.55,-0.2225,0.0128,0.2353,1126.7293,0.158514,-456.333648,-456.323821,-456.322877,-456.369095,35.096,-1757.136896602,-1767.85600534,-1778.524913358,-1629.253072438 +gdb_27600,C#Cc1cccc(c1)O,3.4167,1.20206,0.88922,0.8274,86.52,-0.2228,-0.0292,0.1936,1227.4571,0.113364,-383.530312,-383.522691,-383.521747,-383.562198,30.05,-1687.948381771,-1696.499446914,-1704.796370912,-1585.444159112 +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_14025,COC1CC11CCO1,3.64163,1.5242,1.30635,1.454,68.62,-0.2146,0.0696,0.2842,1001.8216,0.152355,-384.885285,-384.877071,-384.876127,-384.918272,29.746,-1677.1840923851,-1688.0274479051,-1698.103987427,-1557.4999283241 +gdb_129821,c1c([nH]nc1N2CC2)N,5.26212,1.00984,0.8872,2.7702,77.07,-0.1969,0.0436,0.2405,1293.2933,0.138126,-414.171539,-414.163206,-414.162262,-414.204787,31.126,-1631.555402959,-1641.434904655,-1650.917820663,-1515.558481782 +gdb_40270,C1CCC2(CC2)C=CC1,2.72499,1.3636,1.04708,0.3317,92.41,-0.2235,0.0255,0.249,1245.9483,0.208408,-351.160392,-351.151969,-351.151025,-351.193646,33.943,-2218.634625598,-2233.7914779841,-2246.832370022,-2063.7610118351 +gdb_1349,CC1(O)CCC=C1,4.22727,2.27906,2.16141,1.3288,65.1,-0.2429,0.0236,0.2665,715.7792,0.148216,-309.733888,-309.72668,-309.725736,-309.764755,27.597,-1622.705016023,-1633.291092853,-1642.775263879,-1511.073674959 +gdb_125963,CC1CN1C1=CC=NN1,3.64827,1.19759,1.08774,3.3113,78.8,-0.2073,0.0321,0.2394,1161.6737,0.149614,-398.121253,-398.113173,-398.112228,-398.154309,30.557,-1748.6046567291,-1759.5320984551,-1769.607382959,-1626.109879857 +gdb_36317,C#CCN1C=NC2CC12,3.34871,1.27604,1.11678,2.7758,77.67,-0.2088,0.02,0.2288,1116.5628,0.136398,-380.817823,-380.809813,-380.808869,-380.851102,30.37,-1707.146392117,-1717.2298342381,-1726.712750246,-1591.7851375571 +gdb_97009,CN=C1OC2COCC12,3.54742,1.23811,1.11977,2.3905,74.66,-0.2513,0.0265,0.2777,1151.9857,0.148798,-439.084164,-439.076138,-439.075194,-439.117314,29.498,-1749.530232504,-1760.491559716,-1770.567471729,-1627.198607972 +gdb_66051,OC1(CNC1C#N)C#N,2.51824,1.33866,1.12513,4.6334,67.16,-0.2736,-0.0233,0.2503,1090.6868,0.100311,-432.848139,-432.839562,-432.838618,-432.881621,30.548,-1441.232550768,-1448.293282036,-1455.997210029,-1345.490992602 +gdb_44949,O=C1CC2CC1CCC2,2.39689,1.71406,1.49812,2.8705,80.43,-0.2303,-0.0106,0.2197,1011.7849,0.18642,-387.147394,-387.140098,-387.139154,-387.178823,30.379,-2074.1450307671,-2088.2313527991,-2100.086252827,-1931.241151179 +gdb_95037,CC1OCC2C=CCC12,2.5922,1.69119,1.22031,1.2867,82.76,-0.2364,0.0273,0.2638,1088.619,0.185174,-387.114347,-387.106444,-387.1055,-387.147326,31.188,-2053.4077408441,-2067.113164913,-2078.968064941,-1911.476500206 +gdb_117375,CCOC(=O)CC1CN1,2.64397,0.97733,0.77234,2.2189,76.42,-0.2463,0.0106,0.257,1527.0506,0.169975,-440.295077,-440.28515,-440.284206,-440.331874,34.601,-1881.5374183071,-1893.082956398,-1904.344860421,-1748.123357326 +gdb_6051,CCC(C)(C)C(C)C,2.76644,1.39086,1.20943,0.0842,87.88,-0.2931,0.074,0.367,1213.1848,0.244209,-315.486417,-315.475511,-315.474567,-315.521486,41.328,-2326.381058443,-2342.644836705,-2357.465344267,-2155.031568376 +gdb_73265,CC12CCC1COCC2,2.29565,1.63989,1.32137,1.2603,84.7,-0.241,0.0809,0.3219,1109.071,0.208139,-388.294264,-388.286031,-388.285087,-388.326435,33.646,-2165.9646576831,-2181.2401092701,-2194.281001308,-2010.1554280011 +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_65004,CC1(CN1)C(C#C)C#C,1.96503,1.50019,1.08468,1.678,82.83,-0.2485,0.0339,0.2824,1192.5437,0.144362,-364.71306,-364.70335,-364.702405,-364.74743,36.367,-1790.010838094,-1799.9166951681,-1809.991979672,-1668.956821886 +gdb_123152,CC(C)COCCOC,5.61769,0.48414,0.4606,0.2004,88.15,-0.2502,0.0854,0.3356,2481.0451,0.225477,-426.614478,-426.602446,-426.601502,-426.653334,41.246,-2229.8833519321,-2244.5513748071,-2258.778258855,-2064.642034471 +gdb_26396,CC(O)CC1=CC=CO1,4.31808,0.91977,0.78716,1.7473,78.69,-0.2071,0.0288,0.2359,1453.6016,0.158843,-423.058386,-423.04938,-423.048436,-423.09321,33.324,-1881.9584768461,-1893.1940254911,-1903.862933509,-1754.2999284131 +gdb_107961,CC12NC3C1OC23CO,2.8293,1.36494,1.31149,1.3217,71.7,-0.2357,0.0533,0.289,1069.5506,0.146378,-438.970216,-438.961893,-438.960949,-439.003076,31.834,-1678.026836972,-1688.801794011,-1698.877706024,-1555.51323483 +gdb_91367,OC1CC2CC(O)C1O2,2.19961,1.98725,1.44365,3.2622,68.84,-0.2392,0.0508,0.29,968.5566,0.161997,-460.167296,-460.159795,-460.158851,-460.199115,30.648,-1813.6246292731,-1825.8039514541,-1836.472859472,-1683.8243926231 +gdb_91241,CC1CC2OC(=O)C2N1,2.5909,1.59832,1.42713,3.3552,70.37,-0.2276,0.0064,0.2339,997.3039,0.149548,-439.117372,-439.109636,-439.108692,-439.149608,29.842,-1770.3685513761,-1781.5118561981,-1791.5877682111,-1647.463383618 +gdb_60106,CC(C)OC12CC1OC2,3.57304,1.00894,0.90134,2.2166,79.14,-0.2326,0.0696,0.3022,1377.5088,0.180026,-424.172858,-424.163433,-424.162489,-424.207781,35.328,-1953.4480671801,-1966.197795042,-1978.05269507,-1812.480680366 +gdb_94086,CC1OCC(CO1)C=O,4.45077,0.93849,0.82147,2.4253,73.47,-0.2551,-0.0363,0.2189,1387.8083,0.158604,-460.177472,-460.168677,-460.167733,-460.211527,32.281,-1820.0101608571,-1831.377486392,-1842.04639441,-1691.613034331 +gdb_12283,CCC1CC(O)C1O,3.86468,1.29998,1.1086,1.1447,70.93,-0.2466,0.0569,0.3035,1134.5595,0.176225,-386.130021,-386.120985,-386.120041,-386.163659,33.445,-1830.4155150951,-1842.5201637051,-1853.782695237,-1697.7688976211 +gdb_53348,CC#CC1CN=C(C)O1,3.84063,0.83469,0.75771,1.7118,82.84,-0.2426,0.0255,0.2681,1569.0373,0.146356,-401.951744,-401.94202,-401.941075,-401.988997,33.228,-1803.1113434871,-1813.0077879261,-1823.08307243,-1683.610412054 +gdb_42010,C1CC2OCCNC2=N1,3.15027,1.58304,1.14924,2.1046,77.25,-0.2153,0.0335,0.2487,1074.4347,0.163305,-419.225022,-419.217549,-419.216605,-419.257058,29.366,-1825.6489567311,-1837.845849164,-1848.514757182,-1695.88072304 +gdb_132719,c1c(cnc(n1)C#N)F,6.0424,1.02493,0.87629,5.0032,66.85,-0.2881,-0.0804,0.2077,1155.1585,0.067029,-455.743598,-455.736961,-455.736017,-455.775035,24.179,-1279.414922411,-1285.027362907,-1290.952302885,-1202.533774749 +gdb_36377,N#CCC1OC1C1CO1,3.77877,0.95348,0.86332,5.6781,69.78,-0.2853,0.0285,0.3139,1323.4378,0.123197,-437.848186,-437.839724,-437.83878,-437.882379,30.023,-1601.794533616,-1610.705161416,-1619.595081419,-1493.488362743 +gdb_108719,CNC1=CC(=O)C(C)C1,3.2289,1.05837,0.83786,6.1897,86.51,-0.2118,-0.0043,0.2074,1409.4726,0.170854,-403.203304,-403.193546,-403.192602,-403.238585,35.049,-1960.624887613,-1972.2771022341,-1983.539006257,-1826.51554666 +gdb_105390,CCC1(CC1C)OC=O,1.91551,1.26441,0.9323,4.1477,80.0,-0.2689,0.0063,0.2753,1371.1147,0.17973,-424.244424,-424.234225,-424.233281,-424.279651,36.931,-1998.3563762741,-2010.6204121701,-2022.475312198,-1857.5797521961 +gdb_53272,CC#CC1CC1C(C)=O,2.38867,1.05125,0.8511,2.2663,86.73,-0.231,-0.0126,0.2184,1458.0836,0.156068,-385.880887,-385.870468,-385.869524,-385.91825,35.913,-1907.252109618,-1917.6016155551,-1928.270523573,-1781.4428302081 +gdb_88988,CN1CC1CC1CN1C,3.59881,0.79482,0.77654,1.5755,87.64,-0.2212,0.0831,0.3043,1618.0752,0.204787,-384.399854,-384.389879,-384.388934,-384.435381,36.865,-2071.348223154,-2085.5299265541,-2098.570191083,-1917.28472351 +gdb_29664,CN1C(=N)OC=C1C#N,3.41576,1.35929,0.97843,1.5896,72.92,-0.2169,-0.0471,0.1699,1113.7721,0.101296,-432.900348,-432.891966,-432.891022,-432.934866,29.193,-1473.994168149,-1481.177263672,-1488.881191665,-1378.902709307 +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_19979,OC1COC1C1CO1,3.326,1.99411,1.5604,1.4123,59.93,-0.2559,0.0625,0.3184,841.1191,0.130594,-420.824975,-420.817702,-420.816758,-420.856822,26.95,-1503.0057917461,-1512.661900238,-1521.55244775,-1395.721205525 +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_51743,O=COC1COC11CC1,3.07914,1.07327,0.88292,2.8023,70.65,-0.2449,-0.0014,0.2435,1300.7078,0.134007,-458.941448,-458.932883,-458.931939,-458.975922,30.687,-1672.245596555,-1681.9801436721,-1691.46305968,-1557.4823580721 +gdb_126593,CCCCc1ncon1,5.51646,0.67231,0.64119,1.2395,77.39,-0.2879,-0.0218,0.2661,1773.1009,0.159754,-419.222902,-419.213966,-419.213022,-419.257954,31.636,-1824.318637651,-1835.5974844171,-1846.2663924351,-1696.442971104 +gdb_130068,C(C=O)n1nc(nn1)N,4.71602,0.92066,0.81138,2.3468,65.93,-0.2408,-0.0465,0.1943,1334.1346,0.101127,-466.17526,-466.167032,-466.166088,-466.209509,28.621,-1348.952959755,-1356.231436646,-1363.935364639,-1253.076487154 +gdb_83663,CC1C2CCC2C1C#C,2.23038,1.6235,1.26605,0.6982,87.2,-0.2501,0.0474,0.2975,1113.5786,0.182312,-349.898306,-349.889495,-349.888551,-349.93219,34.359,-2054.515921738,-2067.6521951441,-2079.507095172,-1913.4086004171 +gdb_82384,OC1C2CC2CN2CC12,2.22848,1.99505,1.3146,0.4414,77.62,-0.2195,0.069,0.2885,1020.3265,0.173273,-403.101183,-403.093351,-403.092407,-403.13326,31.485,-1896.5430410241,-1909.403837979,-1920.665742002,-1760.423161235 +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_80576,CN1C2CC(O)CC12C,2.40023,1.44261,1.26824,2.0425,81.95,-0.213,0.0709,0.2839,1145.1258,0.194093,-404.332161,-404.322884,-404.32194,-404.365564,36.045,-2041.141194912,-2054.87234685,-2067.320242883,-1892.482430285 +gdb_24592,c1cc([nH]c1)N2CCC2,4.89847,1.06939,0.91887,2.2251,84.27,-0.168,0.0575,0.2255,1282.1077,0.161938,-382.079226,-382.071222,-382.070278,-382.112546,30.56,-1870.83650733,-1882.700819993,-1893.369728011,-1742.130018867 +gdb_69049,CC12CC1(CC2)OC=O,3.16334,1.08221,0.94854,3.8846,77.55,-0.2571,0.005,0.2621,1294.841,0.157632,-423.024961,-423.015997,-423.015053,-423.058993,33.035,-1860.9839885211,-1872.2458925441,-1882.9148005621,-1732.8284529601 +gdb_46172,C#CC1(CCC1=O)C#C,1.83504,1.65853,1.29663,2.5799,78.85,-0.2415,-0.0365,0.205,1074.4794,0.108703,-383.420288,-383.411271,-383.410327,-383.454294,33.148,-1618.9073315551,-1626.5823941341,-1634.879318132,-1517.7334279761 +gdb_121145,COCC1COC1(C)C,3.09309,0.88809,0.82644,2.1131,82.69,-0.2397,0.0782,0.3178,1545.9853,0.202975,-425.405643,-425.394964,-425.394019,-425.442143,38.264,-2099.1801298311,-2112.920066895,-2125.960331424,-1945.8313629381 +gdb_73455,CC12OCC3CC1C23O,2.2233,1.95589,1.56582,0.975,74.35,-0.2172,0.0646,0.2817,965.666,0.15924,-422.99593,-422.9879,-422.986956,-423.027857,31.884,-1842.7667747421,-1854.6147721711,-1865.283680189,-1713.290332736 +gdb_46356,O=C1CCC1N1CCC1,3.36472,1.15397,0.90176,2.6128,80.76,-0.2158,-0.0197,0.196,1309.6914,0.170629,-403.126439,-403.117805,-403.116861,-403.160624,31.951,-1912.3914083281,-1924.748943065,-1936.010847088,-1777.5943175111 +gdb_60864,CC1(COC1)N(C)C=O,2.84471,1.12256,1.0459,2.7585,75.92,-0.2445,0.0212,0.2656,1244.9191,0.169457,-440.282154,-440.27252,-440.271576,-440.316817,34.741,-1873.4281195,-1885.157517728,-1896.419421751,-1738.674954313 +gdb_131703,C(c1nc(no1)C#N)O,4.29334,1.00968,0.82467,3.7138,62.98,-0.3067,-0.0804,0.2264,1266.6668,0.077547,-468.800801,-468.793001,-468.792057,-468.834073,26.762,-1275.194296877,-1280.964869641,-1287.482805624,-1192.435899921 +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_94115,CC1COC(CC=O)O1,4.75464,0.82038,0.75343,3.884,73.21,-0.2496,-0.0205,0.2291,1519.3971,0.157206,-460.17822,-460.168787,-460.167842,-460.214128,32.808,-1820.4795375891,-1831.4465123821,-1842.114792891,-1693.2451852401 +gdb_27470,c1cncc(nc1=O)O,2.44544,1.78975,1.10427,2.8,70.12,-0.2618,-0.0958,0.166,1016.1422,0.090571,-452.781161,-452.774101,-452.773156,-452.812952,26.475,-1411.474191461,-1418.598301138,-1425.708605617,-1321.409079709 +gdb_4490,Cc1cc(c(o1)C)N,3.51144,1.73335,1.1796,1.3324,73.59,-0.1791,0.0345,0.2136,1023.4238,0.141601,-363.902896,-363.894235,-363.893291,-363.935925,31.2,-1676.306834803,-1685.981141056,-1695.464684573,-1563.282423759 +gdb_80766,CC1C2CC(OC=O)C12,3.26656,1.03224,0.90847,4.1358,77.61,-0.2685,0.0112,0.2797,1325.4796,0.158651,-423.02046,-423.011752,-423.010807,-423.054646,32.076,-1858.1595705121,-1869.5821168391,-1880.250397348,-1730.1006713371 +gdb_23213,ON=C1CC(O)C11CO1,2.58623,1.30075,0.94663,2.3224,70.39,-0.2497,-0.0202,0.2296,1203.1911,0.121887,-474.933071,-474.924407,-474.923463,-474.966569,32.131,-1518.384782318,-1527.168025791,-1536.0579457941,-1409.386469018 +gdb_50000,O=CC1OC11CC2NC12,3.73923,1.20079,1.12772,3.5622,70.8,-0.2443,-0.0385,0.2058,1101.3663,0.12301,-437.813461,-437.805731,-437.804787,-437.846069,28.958,-1580.0042835911,-1589.374247979,-1598.264167982,-1470.703510953 +gdb_89538,OC1CC2(C1)C1CN2C1,4.39997,1.11101,1.02314,1.3234,79.32,-0.23,0.0755,0.3055,1209.0136,0.171943,-403.051743,-403.044028,-403.043083,-403.083892,31.32,-1865.5189960641,-1878.4532115721,-1889.714488086,-1729.4442969231 +gdb_53538,CC#CCC1(COC1)O,3.7925,0.80793,0.78314,2.8882,80.08,-0.2451,0.0391,0.2842,1547.4864,0.156752,-422.980399,-422.970385,-422.969441,-423.016937,35.195,-1833.020932463,-1843.6239520361,-1854.2928600541,-1706.437934456 +gdb_121411,COCC1COCOC1,4.15536,0.84492,0.73669,2.6943,75.59,-0.2565,0.0798,0.3363,1560.7385,0.183225,-461.34877,-461.339668,-461.338724,-461.383199,33.184,-1927.1585776251,-1940.110363385,-1951.965263413,-1785.6251776931 +gdb_58991,CC(C)C1=CC2CC1C2,3.15166,1.16935,1.10223,0.2081,91.36,-0.2124,0.0242,0.2365,1267.6882,0.206683,-351.134119,-351.125356,-351.124412,-351.167538,34.725,-2202.148081641,-2217.0915809671,-2230.132473005,-2047.378006863 +gdb_117160,CCCC(=O)C(O)CO,3.1874,0.74577,0.63368,2.4942,76.21,-0.258,-0.0317,0.2262,1793.5018,0.179745,-461.38346,-461.372701,-461.371756,-461.420687,38.002,-1948.9268648351,-1960.838868182,-1972.6931407011,-1809.149235085 +gdb_7582,CC(O)C1(C)CCC1,2.84375,1.55581,1.51702,1.4199,77.28,-0.2572,0.0676,0.3249,1024.1512,0.199056,-350.200165,-350.190891,-350.189947,-350.2334,35.49,-2010.7647392401,-2024.497773705,-2036.946297247,-1864.750297539 +gdb_89832,CN1CC2(CN2)CC1=O,3.23,1.25501,0.99621,4.429,77.23,-0.2379,0.0337,0.2716,1213.696,0.160508,-419.22734,-419.218791,-419.217847,-419.260793,31.866,-1827.103522593,-1838.625215342,-1849.29412336,-1698.224469155 +gdb_25596,c1c[nH]cc1CCC=O,5.91664,0.67586,0.64054,4.1107,80.12,-0.2091,-0.0154,0.1937,1692.7985,0.147923,-401.994952,-401.986123,-401.985179,-402.030194,31.637,-1830.2247523591,-1840.6828173531,-1850.758729366,-1709.461900327 +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_9742,C1CCC(C1)(C=O)O,4.07553,1.47144,1.41276,2.3884,68.39,-0.2644,-0.0337,0.2308,955.7934,0.15379,-384.970246,-384.962318,-384.961373,-385.003159,29.641,-1730.497884534,-1741.520707628,-1751.596619641,-1610.7672848071 +gdb_121475,CN(C=NCCO)C=O,4.79714,0.63955,0.58538,1.8868,81.4,-0.2528,-0.0233,0.2295,1850.4662,0.158079,-456.368203,-456.358096,-456.357152,-456.404369,35.046,-1778.820470097,-1789.363876315,-1800.032784333,-1651.387824904 +gdb_50051,O=CC1NC1C#CC#N,3.19049,0.78106,0.65548,5.5747,79.56,-0.2703,-0.0634,0.2069,1580.8393,0.088152,-415.566719,-415.55827,-415.557326,-415.601055,29.205,-1413.585759246,-1419.838886431,-1426.949818419,-1325.373681571 +gdb_72107,OC12CC3OC1C2CO3,2.95048,1.74068,1.59387,1.5963,65.89,-0.2269,0.0707,0.2976,897.7007,0.138034,-458.950805,-458.943984,-458.94304,-458.981704,27.946,-1678.1171982681,-1688.946121081,-1698.429037089,-1561.11061511 +gdb_102424,CCC(OC)C#CC#N,2.89055,0.75155,0.61431,4.5512,87.75,-0.2844,-0.0478,0.2366,1773.2811,0.145241,-401.92949,-401.919141,-401.918197,-401.965757,35.481,-1789.1467582011,-1798.6510095151,-1808.726921528,-1669.027102894 +gdb_37134,C1C2N1C13CC21CCC3,3.56543,1.57414,1.47759,1.3732,80.79,-0.1993,0.0687,0.2681,979.905,0.173517,-365.92832,-365.921417,-365.920473,-365.959001,29.702,-1924.74580552,-1938.1901858451,-1949.452089868,-1788.005946839 +gdb_109186,CN=C1CN=C(N1)OC,4.42964,0.9657,0.80483,2.9311,77.62,-0.2212,0.0142,0.2354,1421.2976,0.147273,-435.29174,-435.28217,-435.281226,-435.327013,33.099,-1718.910930849,-1728.902756656,-1738.978668669,-1597.551317758 +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_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_64897,CC1(NC1(C)C#N)C#C,2.02163,1.72831,1.08912,3.0482,80.39,-0.2579,0.0058,0.2637,1135.2674,0.133021,-380.831373,-380.821627,-380.820683,-380.865528,35.582,-1715.649139067,-1724.643225564,-1734.126141572,-1600.837582391 +gdb_107689,OCC12COCCC1N2,3.23797,1.25129,1.05717,2.4839,74.11,-0.2452,0.0785,0.3237,1182.8568,0.17349,-440.260981,-440.252735,-440.251791,-440.293934,31.93,-1860.1418714431,-1872.742252163,-1884.004156186,-1724.315665866 +gdb_81739,CC1C(O)C2NC12C#N,3.14329,1.27657,1.07134,2.0587,74.05,-0.2618,0.004,0.2657,1131.1228,0.136167,-417.978202,-417.969737,-417.968793,-418.011203,31.847,-1671.1098052651,-1680.907103282,-1690.39001929,-1555.318079531 +gdb_130622,c1c2c(on1)CC(=O)C2,4.79704,1.26172,1.01148,1.3672,67.64,-0.2573,-0.0416,0.2157,1074.21,0.102398,-436.703029,-436.69638,-436.695436,-436.734467,25.429,-1511.0498296171,-1519.321025746,-1527.024953739,-1414.3858332211 +gdb_117660,CCOC(C)(C)C(C)O,2.47646,1.01164,0.88254,1.5442,85.55,-0.2481,0.0702,0.3183,1500.6563,0.224562,-426.630743,-426.618796,-426.617852,-426.667885,43.821,-2240.0897858171,-2254.811146957,-2269.038031005,-2073.77291793 +gdb_52465,CC#CC#CC#CC#N,159.6551,0.3771,0.3771,7.3662,130.86,-0.254,-0.0911,0.1628,2674.1664,0.076809,-361.170924,-361.161882,-361.160938,-361.205111,29.965,-1450.8434786121,-1455.8371952341,-1462.355131217,-1369.7875135731 +gdb_51051,C1CC(C1)(C=O)OC=O,2.66268,1.25802,1.01409,5.6879,70.39,-0.2665,-0.0451,0.2214,1196.0471,0.133636,-458.979044,-458.970262,-458.969318,-459.012961,31.486,-1695.8374249191,-1705.4358025831,-1714.918718591,-1580.7246639231 +gdb_1004,Cn1ccoc1=O,4.18683,3.45516,1.91599,4.5793,51.5,-0.2148,0.0208,0.2355,624.5552,0.091043,-360.564233,-360.558066,-360.557121,-360.594356,21.876,-1231.650192349,-1238.44548731,-1244.964050802,-1152.415258428 +gdb_49267,C1CN=C(OC1=O)C=O,2.85791,1.39002,0.96586,4.338,65.74,-0.2755,-0.0869,0.1885,1136.9657,0.100682,-473.873977,-473.866306,-473.865361,-473.906793,27.472,-1481.6453853861,-1489.274639808,-1496.977940292,-1385.5900727201 +gdb_23738,Cc1cnccc1F,3.31435,2.21519,1.33872,1.2461,66.25,-0.2578,-0.0172,0.2406,854.7008,0.108266,-386.754998,-386.748303,-386.747358,-386.785961,24.918,-1487.282298733,-1495.5246294481,-1503.228557441,-1393.105120504 +gdb_14930,C1COC(OC1)C#N,4.7456,1.54047,1.23489,5.6296,61.79,-0.288,0.0139,0.3019,942.9625,0.120373,-399.803871,-399.796991,-399.796046,-399.835015,25.678,-1477.834523229,-1486.848690014,-1495.145614012,-1376.74219582 +gdb_77685,OC1C2(O)COCC12O,2.02127,1.66849,1.62466,2.1994,62.98,-0.2294,0.0454,0.2748,970.1114,0.135146,-496.065175,-496.056759,-496.055815,-496.097452,32.745,-1613.2095498351,-1623.036968284,-1632.519884292,-1496.8116504071 +gdb_34538,N#CC1=CC2CC2OC1,3.99374,1.19646,1.01385,4.6712,78.36,-0.2447,-0.0465,0.1982,1141.7461,0.126138,-400.75088,-400.743533,-400.742589,-400.782757,28.408,-1677.409995625,-1687.0209234691,-1695.910843472,-1567.90653758 +gdb_39492,C1C2CCCCCCC12,2.03193,1.66261,1.16636,0.1576,90.94,-0.2564,0.0737,0.3301,1206.8837,0.233143,-352.348449,-352.339899,-352.338955,-352.381077,35.031,-2336.2994656971,-2353.1537299281,-2367.380613976,-2167.6620695281 +gdb_43898,O=C1CC2(CCN12)C#C,3.13367,1.40222,1.15673,3.4423,75.89,-0.2468,-0.0093,0.2375,1065.2959,0.123439,-400.70291,-400.69503,-400.694086,-400.7353,30.263,-1647.308388895,-1656.584854442,-1665.474774445,-1538.126842967 +gdb_49764,O=CC1C=CC=CC=C1,2.60712,1.40424,1.19781,2.7655,83.33,-0.214,-0.058,0.156,1092.3042,0.137003,-384.711834,-384.703931,-384.702986,-384.744815,29.699,-1801.5124505551,-1811.663663648,-1821.145952147,-1686.3243884791 +gdb_68090,CC12CC(O)(C=C1)C=C2,3.20289,1.51509,1.39964,1.4082,78.79,-0.2229,-0.0067,0.2163,1011.7335,0.158817,-385.878861,-385.87095,-385.870006,-385.910383,32.874,-1905.980776384,-1917.904074893,-1928.572982911,-1776.5062169051 +gdb_12599,CC1C(=N)OCC1=O,3.12575,2.12326,1.32637,1.272,62.53,-0.2596,-0.0415,0.2182,886.1922,0.118476,-399.838822,-399.831235,-399.830291,-399.871263,27.269,-1499.766590288,-1508.33710821,-1516.634659717,-1399.488142052 +gdb_61424,CC(OC(C)=O)C(N)=O,2.59443,1.16443,0.94038,2.5356,69.73,-0.2482,-0.0028,0.2454,1296.1581,0.144996,-476.303116,-476.292848,-476.291904,-476.339527,35.839,-1750.2487303091,-1759.802554834,-1769.878466847,-1629.707388954 +gdb_125261,CC1=CC(O)=NOC1=N,3.05665,1.42247,0.9765,2.366,73.74,-0.23,-0.0646,0.1655,1139.7231,0.112391,-453.944369,-453.936425,-453.935481,-453.976861,30.039,-1513.546060419,-1521.892557628,-1530.189481626,-1410.549870704 +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_97202,CN=C1CN(CCO1)C,3.37254,1.11279,0.87522,2.6543,83.83,-0.2225,0.0259,0.2484,1377.3096,0.182918,-420.40623,-420.396878,-420.395934,-420.44068,34.24,-1939.015987689,-1951.8108961991,-1963.665796227,-1797.391598952 +gdb_43706,O=C1CC2(C1)C1CC2O1,4.6223,1.13998,1.02674,2.4526,72.8,-0.2407,-0.0267,0.2141,1144.0653,0.13454,-421.756549,-421.749143,-421.748199,-421.789136,29.1,-1692.8956627271,-1703.358120284,-1712.841036292,-1577.2043384331 +gdb_129757,NC1=C(ON=N1)C1CO1,3.2025,1.43323,1.05469,3.9035,65.74,-0.2211,-0.0377,0.1834,1065.9456,0.10098,-469.949967,-469.942355,-469.941411,-469.982573,28.012,-1368.454684457,-1376.120334401,-1383.824262394,-1271.907404735 +gdb_68010,CC12CC(C)(C1)C(=O)O2,2.78591,1.60827,1.22694,4.3114,75.49,-0.2575,0.0176,0.2752,1071.6459,0.158797,-423.065098,-423.0568,-423.055856,-423.097409,32.51,-1886.1703172541,-1897.8501422711,-1908.519050289,-1756.9348387041 +gdb_46222,N=C1OCC11CC1C#N,2.78494,1.37108,1.10387,5.5627,71.99,-0.2753,-0.0056,0.2698,1092.3003,0.112991,-416.799267,-416.791396,-416.790452,-416.832059,28.935,-1559.169102264,-1567.562035139,-1575.858959137,-1456.617188921 +gdb_133066,CCc1cncc(n1)F,2.85659,1.26473,0.93032,1.5254,74.52,-0.2612,-0.0542,0.2069,1224.7584,0.124894,-442.094464,-442.086635,-442.085691,-442.127666,28.799,-1647.5054267211,-1656.8132677181,-1665.703187721,-1538.612534933 +gdb_32689,CCN=C1C=CNC=N1,4.55002,0.96121,0.83095,5.5417,88.32,-0.2,-0.0166,0.1834,1402.6578,0.149499,-398.165355,-398.15682,-398.155875,-398.200036,31.37,-1776.279058647,-1786.920983778,-1796.996268282,-1654.8039839001 +gdb_55348,NC(=O)N1CCC1C=O,2.90357,1.19959,0.92453,4.7533,70.1,-0.2366,-0.0256,0.211,1239.7773,0.134883,-455.174575,-455.165167,-455.164223,-455.209778,32.628,-1657.659777359,-1666.86470688,-1676.347622888,-1542.993802771 +gdb_125593,Cc1cc(c(=O)[nH]n1)N,3.21895,1.37884,0.97143,3.1969,78.11,-0.2074,-0.0297,0.1777,1165.965,0.126147,-434.128124,-434.119921,-434.118977,-434.160611,31.25,-1616.583038219,-1625.655563341,-1634.545483344,-1506.846146826 +gdb_22195,C[NH2+]CC(CC#N)=N[O-],1.98831,1.22992,0.84705,8.2679,83.81,-0.1509,0.0072,0.1581,1372.1477,0.145805,-435.173912,-435.16382,-435.162876,-435.209528,35.122,-1644.972800397,-1654.6370665061,-1664.712978519,-1523.8284228931 +gdb_43134,O=C1C2CCC11COC21,2.51555,1.96307,1.63291,3.5308,71.52,-0.2374,-0.0082,0.2292,898.6173,0.13774,-421.772817,-421.766055,-421.765111,-421.803725,27.358,-1703.103979139,-1713.9705524921,-1723.4534685,-1586.3590672341 +gdb_6290,CC(C)CC(C)C=O,3.32253,0.99461,0.94513,2.8416,79.42,-0.2444,-0.0175,0.2269,1368.5875,0.197246,-350.228721,-350.218393,-350.217448,-350.2646,36.632,-2028.6838862441,-2041.7555262231,-2054.203422256,-1884.328578339 +gdb_71117,CC12OC3C(O1)C3C=C2,3.05011,2.00765,1.69963,1.0595,70.95,-0.2299,0.0098,0.2397,860.024,0.137036,-421.825404,-421.818781,-421.817837,-421.855834,28.11,-1736.102794922,-1747.0565920261,-1756.539508034,-1619.057933715 +gdb_128093,Cc1c(n[nH]c1NC)N,3.12622,1.22148,0.89133,3.3062,80.6,-0.1815,0.0593,0.2408,1309.0468,0.160165,-415.405213,-415.39516,-415.394216,-415.440073,36.017,-1777.845321111,-1788.422612815,-1799.091520833,-1649.48898267 +gdb_28024,C#CCc1cc([nH]c1)N,3.84856,0.9359,0.80433,2.0646,81.42,-0.1859,0.0494,0.2352,1408.4475,0.136127,-380.867092,-380.858008,-380.857064,-380.901641,33.753,-1738.063133038,-1747.472630493,-1756.955546501,-1623.498814908 +gdb_53120,CC#CC1C2C3C1CN23,5.59417,0.88542,0.85551,1.8866,84.75,-0.2287,0.0524,0.2812,1407.9053,0.147823,-364.715897,-364.70767,-364.706725,-364.750689,30.294,-1791.791081127,-1802.6275340481,-1812.702818552,-1671.0018737171 +gdb_14052,C1CCC2(C1)COC2,4.21944,1.53281,1.43282,2.0159,73.45,-0.2412,0.0653,0.3065,963.2838,0.179191,-348.998917,-348.991346,-348.990402,-349.031693,28.451,-1884.822427922,-1897.847004726,-1909.109536258,-1751.890921362 +gdb_74628,CC1=CC2C3CC1CC23,3.01137,1.63809,1.47388,0.3522,86.67,-0.2107,0.0333,0.244,1012.0187,0.186306,-349.984876,-349.977761,-349.976817,-350.015883,30.276,-2108.839375868,-2123.0399045381,-2134.894804566,-1965.926711154 +gdb_49349,C1C(=O)N(C(=O)O1)C=O,2.37943,1.86062,1.0511,3.9131,57.04,-0.2893,-0.0632,0.2261,1015.4423,0.077364,-509.852071,-509.84463,-509.843686,-509.884631,25.893,-1331.5659403831,-1337.561788878,-1344.079724861,-1248.464923513 +gdb_108733,OCC1=CC(=O)C2OC12,3.04498,1.24388,0.94318,3.109,68.09,-0.2459,-0.0696,0.1763,1184.6011,0.111975,-457.752604,-457.744763,-457.743819,-457.78534,28.994,-1554.0869068731,-1562.4986650181,-1570.795589016,-1451.6040195201 +gdb_93629,CC1CCC(C#C)C1O,3.19884,1.18085,0.98474,1.0402,84.59,-0.2574,0.0431,0.3005,1268.7784,0.182058,-387.077228,-387.067697,-387.066752,-387.111501,36.246,-2030.1152342731,-2042.7990736901,-2054.653346209,-1888.995990281 +gdb_120903,CC1C2C(CCO)CN12,3.22885,0.88212,0.80175,1.5374,82.09,-0.2239,0.0734,0.2973,1513.7298,0.193907,-404.292076,-404.282418,-404.281474,-404.327135,35.743,-2015.9874966471,-2029.4795676561,-2041.927463689,-1868.3678869241 +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_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_31772,CCc1ncc(n1C)O,2.94622,1.29045,0.97193,2.8719,78.74,-0.1899,0.0457,0.2356,1241.9068,0.159204,-419.249591,-419.23992,-419.238976,-419.284655,34.445,-1841.0662253521,-1851.883853003,-1862.552761021,-1713.198088913 +gdb_90101,CC1OC23CN(C2C)C13,2.86225,1.47315,1.28135,0.4875,80.66,-0.2221,0.0332,0.2553,1093.3448,0.169834,-402.975067,-402.966742,-402.965798,-403.007462,32.99,-1817.4041159801,-1829.955550998,-1841.217455021,-1681.483784053 +gdb_100142,CC(C)(CCC#N)OC,3.00492,0.80793,0.75974,5.2898,83.57,-0.2643,0.0432,0.3075,1607.1872,0.191068,-404.366256,-404.355168,-404.354224,-404.402965,39.561,-2062.5361142671,-2075.130847406,-2087.578743439,-1915.9518943941 +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_117645,C[NH2+]CC(C)(O)C([O-])=O,1.95068,1.42964,1.19659,4.2744,70.68,-0.246,0.0183,0.2643,1181.858,0.169956,-477.456139,-477.446175,-477.44523,-477.491097,36.548,-1845.9294201021,-1857.451112851,-1868.7123893651,-1711.1053463981 +gdb_129586,C1CC1(c2nnon2)N,3.7558,1.29752,1.04922,2.0281,66.97,-0.2661,-0.0716,0.1945,1096.8548,0.112747,-450.05151,-450.043808,-450.042864,-450.084897,28.592,-1419.902892349,-1428.400619227,-1436.697543225,-1317.108133023 +gdb_95526,CC1CCC=CC1C#C,2.16389,1.54533,1.119,0.7155,89.55,-0.2424,0.0198,0.2622,1190.4806,0.182836,-349.944096,-349.935139,-349.934195,-349.977331,35.073,-2083.249558848,-2096.2942159401,-2108.149115968,-1941.7349841861 +gdb_39821,C1NC11C2COCC1O2,2.82489,1.62194,1.54599,1.5724,71.07,-0.2402,0.0687,0.3088,952.9169,0.149569,-439.022905,-439.015801,-439.014857,-439.054213,28.472,-1711.089658673,-1722.6295491831,-1732.705461196,-1587.602162563 +gdb_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_10557,OCCC1(CO1)C#N,3.06349,1.40762,1.07996,2.6959,61.96,-0.2792,0.0001,0.2792,1072.9696,0.117167,-399.777901,-399.769441,-399.768497,-399.811468,29.374,-1461.538114499,-1469.560817064,-1477.858368571,-1361.9662413971 +gdb_3347,C1CC2=CCCC12,5.32607,2.62655,1.94183,0.3901,70.63,-0.2207,0.0257,0.2464,697.5146,0.150774,-272.569586,-272.563644,-272.5627,-272.599063,23.76,-1656.279885068,-1667.6610158011,-1677.145186827,-1544.032330166 +gdb_87071,OC1CC1(C#N)N1CC1,2.52331,1.38306,1.12405,2.5228,74.03,-0.2542,0.0074,0.2616,1130.8654,0.134395,-417.96168,-417.952698,-417.951754,-417.995567,32.801,-1660.742101567,-1670.2149774311,-1679.697893439,-1545.506348807 +gdb_19561,C1NC11C2NC1C=C2,4.09225,2.1247,1.92425,1.457,68.53,-0.2179,0.0006,0.2184,752.9655,0.133124,-342.693726,-342.687714,-342.68677,-342.723463,24.966,-1533.122458692,-1543.5704835421,-1552.461031054,-1424.665685659 +gdb_50122,O=CC1CC2(OC12)C#C,6.14816,0.89643,0.8465,2.996,75.07,-0.2446,-0.0346,0.21,1306.9199,0.109725,-420.555854,-420.547585,-420.54664,-420.589142,30.409,-1567.3003638861,-1575.444175688,-1583.740472177,-1465.419885173 +gdb_36247,N#CCC1C2C3OC1C23,4.53514,1.09686,1.04999,4.9363,71.32,-0.2508,0.0343,0.285,1138.5409,0.12504,-400.691636,-400.684466,-400.683522,-400.723915,27.534,-1640.2338524291,-1649.955849366,-1658.845769369,-1530.982653002 +gdb_236,CC(=O)CC#N,9.67999,2.17217,1.81363,5.6789,47.48,-0.274,-0.037,0.237,640.5669,0.082597,-285.324641,-285.317853,-285.316909,-285.356331,21.969,-1121.827959732,-1127.34501886,-1133.271841365,-1052.959474491 +gdb_45564,O=C1CC2OCCC2N1,3.22512,1.41186,1.21805,3.8996,71.37,-0.2383,0.0334,0.2717,1052.8946,0.150873,-439.143495,-439.136095,-439.135151,-439.175982,28.606,-1786.760968983,-1798.1151168291,-1808.191028842,-1664.013305984 +gdb_127610,Cn1ncc(n1)OC=O,4.91579,0.94137,0.80269,3.9112,66.95,-0.2603,-0.0236,0.2367,1338.448,0.101113,-470.02426,-470.016033,-470.015089,-470.058726,27.658,-1415.0742105941,-1422.353942503,-1430.057870496,-1319.694097612 +gdb_52213,O=COCC1NC1C#N,3.72321,0.81254,0.77423,4.3191,67.73,-0.2839,-0.0085,0.2754,1439.6608,0.111913,-453.942007,-453.933245,-453.932301,-453.977092,29.997,-1512.063884161,-1519.8970790081,-1528.194003006,-1410.6948252831 +gdb_77674,CC1C2(C)CCCC12C,1.75152,1.57219,1.51171,0.062,92.52,-0.2426,0.0809,0.3235,1185.7441,0.228726,-352.37427,-352.364124,-352.36318,-352.408607,38.819,-2352.5023755861,-2368.3551354531,-2382.582019501,-2184.9373922981 +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_68345,OC12CC(C1)C=C2C#N,2.98118,1.52708,1.19706,4.1138,77.02,-0.2527,-0.0543,0.1985,1027.4301,0.125283,-400.735269,-400.727784,-400.72684,-400.767114,29.383,-1667.6139526261,-1677.1382842281,-1686.028204231,-1558.0904142931 +gdb_30057,CN1C=CC=C1C1CO1,3.01842,1.40227,1.01367,1.3042,79.74,-0.2054,0.0298,0.2352,1166.4789,0.148407,-401.956692,-401.948232,-401.947288,-401.990749,30.788,-1806.216258019,-1816.9058738341,-1826.981785847,-1684.709807822 +gdb_79771,CC1C2C3CC4C1N2C34,2.87877,1.94644,1.72942,1.7556,79.63,-0.2107,0.0588,0.2694,904.6604,0.173998,-365.927613,-365.920697,-365.919753,-365.960504,28.181,-1924.3021566571,-1937.7383793651,-1949.000283388,-1788.9490928661 +gdb_123345,C#CCCc1ncno1,7.0685,0.74927,0.70762,1.3974,73.09,-0.2748,-0.0302,0.2446,1517.5032,0.112326,-416.77919,-416.77094,-416.769996,-416.81371,29.006,-1546.5706040711,-1554.7257110351,-1563.022635033,-1445.1030262801 +gdb_88276,CC1CC1C(=O)C1CC1,3.60923,0.9581,0.90383,2.4326,86.02,-0.2399,-0.0134,0.2265,1411.9594,0.181993,-387.095016,-387.08571,-387.084766,-387.129802,34.778,-2041.277364365,-2054.1023933071,-2065.957293335,-1900.48003249 +gdb_105355,COC1(CC2OC12)C=O,2.1866,1.69609,1.19967,0.9945,68.43,-0.2499,-0.0427,0.2073,1065.4001,0.132892,-458.908896,-458.900235,-458.89929,-458.942439,31.474,-1651.8189235871,-1661.49322984,-1670.975518339,-1536.471474225 +gdb_4566,Cc1ccc(nc1)C,5.55465,1.47713,1.18391,1.9275,78.91,-0.2402,-0.0184,0.2218,1028.8444,0.143123,-326.803047,-326.795149,-326.794205,-326.836306,28.329,-1750.326541425,-1760.480264554,-1769.963808071,-1637.702481123 +gdb_8769,CC(C=O)C(O)C#C,3.58963,1.21636,1.149,3.3117,67.11,-0.2467,-0.0263,0.2204,1084.2777,0.126368,-383.707183,-383.697744,-383.6968,-383.741867,32.881,-1565.766104381,-1574.063655888,-1582.9542034,-1460.517784865 +gdb_69204,CC12CN1C(=O)C=CC2,2.61686,1.69244,1.21695,4.429,78.15,-0.2414,-0.0402,0.2012,1051.9244,0.148327,-401.966292,-401.958338,-401.957394,-401.998835,30.774,-1812.240344419,-1823.2474797881,-1833.323391801,-1689.783845596 +gdb_95280,CC12CCC1OCC2O,2.02581,1.82684,1.40515,1.1434,77.02,-0.2406,0.0619,0.3025,1055.1164,0.182858,-424.221133,-424.212427,-424.211483,-424.254233,33.927,-1983.7410641551,-1996.9419709881,-2008.796871016,-1841.6297284341 +gdb_56430,CC(C#N)C(=O)C(N)=N,2.98204,1.08573,0.92874,5.9707,71.88,-0.2675,-0.0755,0.192,1270.0277,0.123059,-434.107077,-434.097381,-434.096437,-434.142222,34.257,-1603.375856296,-1611.511510481,-1620.401430484,-1495.306883825 +gdb_33027,c1cnc(cn1)CCO,4.71581,0.87773,0.78662,1.3934,77.89,-0.2461,-0.0507,0.1954,1421.796,0.137927,-418.050501,-418.042341,-418.041396,-418.084328,29.573,-1716.478078456,-1726.4667667181,-1735.949055217,-1601.2046751561 +gdb_132363,Cc1cc(nc(c1)F)F,1.88875,1.75771,0.91562,3.9277,67.14,-0.2556,-0.0302,0.2254,1160.0251,0.100006,-486.015924,-486.008332,-486.007388,-486.049197,27.795,-1513.931978454,-1521.6114335961,-1529.3153615891,-1418.593908575 +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_102810,CCC(OC=O)C(C)O,1.64686,1.34417,0.87283,3.2234,76.19,-0.274,0.0018,0.2758,1416.0269,0.179186,-461.394708,-461.383879,-461.382934,-461.431331,38.213,-1955.9850860671,-1967.8531637841,-1979.707436303,-1815.8284408811 +gdb_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_70614,CC12CC1OCC21CO1,2.39801,1.86281,1.31179,2.1016,74.29,-0.2299,0.0797,0.3096,1019.0063,0.158896,-422.992224,-422.984161,-422.983216,-423.024483,31.65,-1840.4412263881,-1852.26851602,-1862.9367965291,-1711.17311737 +gdb_58540,CC(C)C1(O)COC1=O,2.10139,1.44067,1.40119,2.9949,70.58,-0.2665,-0.0073,0.2592,1094.9554,0.156976,-460.188174,-460.178511,-460.177567,-460.222601,35.309,-1826.7257621751,-1837.548409898,-1848.2173179161,-1698.562068997 +gdb_15671,COC1OC=NC1C,3.15771,1.98865,1.35672,2.1843,64.99,-0.2553,0.0215,0.2768,928.0273,0.142304,-401.01246,-401.004481,-401.003537,-401.045035,28.622,-1608.383378116,-1618.485017998,-1627.968561515,-1494.818054314 +gdb_57182,NC(=O)C(O)C(=O)C=O,2.18533,1.49527,1.03861,3.6674,60.29,-0.2585,-0.1151,0.1434,1112.5519,0.098173,-511.002386,-510.993305,-510.992361,-511.036768,32.007,-1425.5473358041,-1432.291175027,-1439.99510302,-1330.21867856 +gdb_20366,C1CC1c2n[nH]nn2,6.31099,1.47133,1.3168,1.793,63.34,-0.2627,-0.023,0.2397,908.0222,0.109943,-374.878651,-374.872216,-374.871272,-374.909862,23.567,-1351.956217829,-1360.360445866,-1368.065001368,-1257.179140996 +gdb_73510,CC12CCC=C1C1NC21,3.00484,1.65568,1.3247,2.0234,85.48,-0.2083,0.018,0.2263,1027.9998,0.172464,-365.955418,-365.947836,-365.946892,-365.986813,31.396,-1941.7500444021,-1954.7683461161,-1966.030250139,-1805.4582271471 +gdb_98125,CNC(=N)C(=O)NC=O,3.67304,0.92297,0.75449,5.6119,70.69,-0.2564,-0.0627,0.1937,1450.0864,0.123954,-471.249464,-471.239999,-471.239055,-471.28456,32.595,-1556.049127516,-1564.329108771,-1573.219028774,-1447.693383432 +gdb_97380,CN=COC(C=O)C#N,3.36087,0.8049,0.67026,4.384,71.76,-0.2795,-0.065,0.2144,1611.1093,0.108379,-453.938518,-453.928586,-453.927642,-453.975244,32.456,-1509.87450526,-1516.973514577,-1525.270438575,-1409.535188651 +gdb_63246,CC1(O)C=CCOC1=N,2.30524,1.77373,1.31077,3.196,74.3,-0.2587,-0.0003,0.2585,1027.1644,0.147245,-439.102806,-439.094246,-439.093301,-439.135827,32.85,-1761.2282552821,-1771.854492688,-1781.929777192,-1638.815682089 +gdb_115671,CC(=O)C1OCC1CO,2.34183,1.24417,0.94748,2.5915,71.36,-0.2396,-0.0214,0.2182,1279.8198,0.156567,-460.151231,-460.141284,-460.14034,-460.187505,34.584,-1803.5436971881,-1814.188132355,-1824.857040373,-1676.539013133 +gdb_43218,O=C1C2CCN3CC2C13,2.87357,1.82433,1.62595,3.0407,74.53,-0.2186,-0.0217,0.197,901.3647,0.150787,-401.918442,-401.911906,-401.910962,-401.94912,27.232,-1782.2140387691,-1794.1109819001,-1804.186893913,-1658.5872356611 +gdb_56392,NC(=O)C#CC(O)C#C,3.31686,0.71034,0.63839,3.7183,74.59,-0.2616,-0.0305,0.2311,1693.7268,0.097413,-436.634671,-436.624387,-436.623443,-436.67215,34.752,-1468.1545693951,-1474.144770309,-1481.848698302,-1375.281354868 +gdb_73576,CC12OCCC1C1NC21,2.19458,2.09608,1.54421,2.321,77.41,-0.2173,0.078,0.2953,970.1947,0.172661,-403.110382,-403.102739,-403.101794,-403.142033,31.017,-1902.3154963151,-1915.294892471,-1926.556168985,-1765.9282976921 +gdb_73557,CC12COCC1=CCO2,2.73117,1.68923,1.35485,1.7768,76.72,-0.2377,0.0035,0.2413,1010.4741,0.160121,-423.02481,-423.016916,-423.015972,-423.056987,30.678,-1860.8892346621,-1872.822573315,-1883.491481333,-1731.569669906 +gdb_78514,CC1C2C3(C)CC2(C)C13,2.28965,1.72407,1.14435,0.0328,91.22,-0.2694,0.098,0.3674,1184.2893,0.204494,-351.098883,-351.089711,-351.088767,-351.131881,36.301,-2180.037174517,-2194.7240226621,-2207.7649147,-2025.0029184501 +gdb_68457,CC12CC(CCC1=O)O2,2.35613,1.9701,1.32667,2.593,74.27,-0.2261,-0.0169,0.2092,1007.7233,0.15966,-423.047011,-423.038964,-423.03802,-423.079475,31.35,-1874.8205619711,-1886.6578917471,-1897.3267997651,-1745.6810922981 +gdb_104111,CC1(CO)OCC(=O)O1,2.33815,1.53967,1.31035,2.6477,64.3,-0.2652,0.0048,0.2699,1047.5401,0.134388,-496.143067,-496.134318,-496.133373,-496.176503,32.256,-1662.0874808631,-1671.7059388151,-1681.1882273141,-1546.4168643661 +gdb_14292,OC1C2NC(=O)NC12,3.98177,1.84412,1.7895,3.639,56.67,-0.2332,0.0529,0.2861,771.1828,0.108945,-415.876385,-415.86962,-415.868676,-415.907102,26.122,-1374.7335395111,-1382.930689578,-1390.63524508,-1279.750639726 +gdb_111918,CC1OC(C)=NC1CO,2.1962,1.38882,0.93372,2.5526,76.33,-0.2417,0.0202,0.262,1295.4121,0.170599,-440.314392,-440.304854,-440.30391,-440.349693,34.657,-1893.657754642,-1905.447393734,-1916.709297757,-1759.3049401971 +gdb_56122,CC(=N)OCC(=O)C=O,4.96926,0.70267,0.62036,2.2924,68.8,-0.264,-0.107,0.157,1702.0447,0.119755,-475.029516,-475.019565,-475.018621,-475.066193,33.16,-1578.9048878231,-1586.8805272131,-1595.770447216,-1471.901425634 +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_127755,Cn1nc(nn1)OC=O,7.32308,0.87532,0.79168,4.7441,63.32,-0.2856,-0.0425,0.243,1346.5893,0.089129,-486.06432,-486.056327,-486.055383,-486.098061,26.683,-1291.60804979,-1298.145438552,-1305.25637054,-1202.15036675 +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_64999,C1CC1(C(=O)NC=O)O,3.70501,1.04121,0.87302,5.3629,68.68,-0.247,-0.0315,0.2155,1290.4904,0.122813,-475.055816,-475.046949,-475.046004,-475.089957,32.105,-1595.4083745231,-1604.064233669,-1612.953526163,-1486.8135495101 +gdb_86714,CC1OC(C=O)C2CC12,2.71974,1.41563,1.16611,3.6665,75.71,-0.2442,-0.0193,0.2249,1122.6785,0.158509,-423.029388,-423.020974,-423.02003,-423.062713,31.674,-1863.761970864,-1875.369004837,-1886.037912855,-1735.16278644 +gdb_126276,CCc1c(onn1)C=O,2.48598,1.34115,0.92192,4.261,71.45,-0.2828,-0.0964,0.1864,1226.3838,0.11112,-453.935415,-453.927032,-453.926088,-453.969455,29.211,-1507.927344833,-1515.998365591,-1524.295289589,-1405.90253905 +gdb_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_90074,OC1CC23CC(N2)C13O,2.60298,1.80728,1.52596,2.0527,73.03,-0.2317,0.0715,0.3032,937.875,0.147928,-438.945021,-438.937589,-438.936645,-438.976235,30.903,-1662.2167477171,-1673.550815275,-1683.626727288,-1538.6702657611 +gdb_34670,C#CC1C(C#C)C1C#C,1.68774,1.68764,1.27488,0.6392,83.35,-0.2443,0.0128,0.2571,1096.416,0.108617,-346.233579,-346.224432,-346.223488,-346.26735,34.234,-1638.4216064371,-1646.0157203551,-1654.312644353,-1537.3562619151 +gdb_77237,OC1C(NC1C=O)C=O,3.01372,1.07643,0.89536,2.8984,66.97,-0.2486,-0.0497,0.1989,1263.6859,0.12198,-475.00117,-474.992192,-474.991248,-475.036014,31.389,-1561.1175177091,-1569.7037233561,-1578.593643359,-1452.9638315231 +gdb_93026,OC1CC=CC2CC12O,2.29395,1.84264,1.21929,1.8411,76.14,-0.2288,0.0163,0.2451,1048.9951,0.159861,-423.022116,-423.013918,-423.012974,-423.054232,33.067,-1859.1987254161,-1870.941301333,-1881.610209351,-1729.840882611 +gdb_92978,CC1OC=NC1C1CC1,2.99437,1.29073,0.98363,1.7055,79.0,-0.2433,0.0257,0.269,1229.9948,0.171999,-403.153297,-403.144752,-403.143808,-403.187428,32.104,-1929.24504505,-1941.658428088,-1952.920332111,-1794.414068747 +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_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_34278,N#CC12CN=C3OC1C23,3.83136,1.53512,1.23325,2.096,68.61,-0.2496,-0.0882,0.1614,935.8042,0.088067,-415.474231,-415.467418,-415.466474,-415.505335,26.333,-1355.548706854,-1362.828438763,-1369.939370751,-1265.308520091 +gdb_20652,CC1=CC=NNC1=N,3.38136,2.26776,1.36868,1.3586,72.91,-0.2092,-0.0474,0.1618,863.4343,0.121371,-358.865519,-358.858604,-358.85766,-358.896454,26.425,-1492.319940985,-1501.3121449551,-1509.609696462,-1390.9922977011 +gdb_88288,CC1OC1C(=O)C1CC1,3.74871,0.95306,0.90664,3.4981,78.54,-0.248,-0.0295,0.2184,1374.925,0.157571,-423.013806,-423.004687,-423.003743,-423.048544,33.239,-1853.984125626,-1865.148765754,-1875.817673772,-1726.2716114191 +gdb_123272,C1C2OC3C4NC13C4O2,2.79262,2.09848,1.5948,1.4227,69.88,-0.1951,-0.0043,0.1909,853.7399,0.12701,-437.840369,-437.833949,-437.833005,-437.870718,27.013,-1596.8892957631,-1607.0812969411,-1615.971216944,-1486.1709802941 +gdb_75669,NC1C(=N)N2CC12C#N,2.93215,1.34243,1.10921,4.2974,73.42,-0.2677,-0.0284,0.2393,1089.0737,0.11359,-412.94589,-412.937871,-412.936927,-412.978467,30.074,-1490.301244532,-1498.600678566,-1506.897602564,-1387.254226588 +gdb_71594,CC12CC3C1COC23C,2.07925,1.95311,1.70056,1.3039,82.11,-0.229,0.0929,0.3219,989.6174,0.182831,-387.064679,-387.056552,-387.055608,-387.096645,32.761,-2022.2406238321,-2035.8054858851,-2047.660385913,-1879.6737165771 +gdb_36763,C(CC#CC#N)CC#N,6.87057,0.45629,0.43128,4.5868,85.06,-0.2961,-0.0504,0.2457,2299.5791,0.112011,-379.678937,-379.669533,-379.668589,-379.714737,31.731,-1620.3367970571,-1627.7683861441,-1636.065310142,-1519.928454458 +gdb_43374,C1CC1N2CC=CC2=O,3.09682,1.4341,1.03969,3.8594,78.31,-0.2339,-0.0261,0.2078,1143.2219,0.148915,-401.977447,-401.969512,-401.968568,-402.010501,30.023,-1819.240207314,-1830.259265354,-1840.335177367,-1697.1043655901 +gdb_92735,CC1CC=C(C)CC1=O,2.90965,1.23374,0.92172,2.6796,85.41,-0.2331,-0.0092,0.2238,1323.3772,0.181884,-387.142186,-387.13287,-387.131926,-387.176232,35.066,-2070.876963895,-2083.6957177471,-2095.550617775,-1929.6152753601 +gdb_41819,C1OC2CC1CCCC2,2.17649,1.89281,1.39966,1.5267,83.55,-0.236,0.0717,0.3076,1058.2363,0.21052,-388.317442,-388.309729,-388.308785,-388.349633,31.555,-2180.5090612851,-2196.110817552,-2209.15170959,-2024.712381783 +gdb_87197,NC(=O)CC1(O)CC1O,2.55138,1.33137,1.03312,5.3181,68.69,-0.2369,0.016,0.2529,1179.4146,0.146067,-476.237875,-476.228471,-476.227526,-476.272067,35.505,-1709.30941564,-1719.4054079411,-1729.480692445,-1587.375631814 +gdb_70679,CC12CN=COCC1O2,2.89598,1.61205,1.2132,3.0583,72.64,-0.2427,0.0236,0.2663,1047.9725,0.147903,-439.069457,-439.061268,-439.060324,-439.102194,30.749,-1740.301457641,-1751.160500886,-1761.236412899,-1617.710671892 +gdb_73320,CC12COC34CN(C13)C24,2.98832,2.02346,1.43707,1.117,75.06,-0.2384,0.071,0.3094,925.7745,0.148207,-401.823769,-401.81691,-401.815966,-401.854516,28.516,-1722.8058792121,-1734.500136936,-1744.576048949,-1599.222374225 +gdb_9673,CCC1(C)CC1CO,3.48727,1.14862,1.01473,1.4086,79.08,-0.2557,0.0789,0.3346,1267.5059,0.198589,-350.193179,-350.183295,-350.182351,-350.227658,36.298,-2006.380961366,-2019.7312153411,-2032.179738883,-1861.1471408611 +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_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_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_126620,CCCn1ncc(n1)N,4.54519,0.84256,0.757,1.1066,80.21,-0.2088,0.0109,0.2197,1549.6283,0.161089,-415.401439,-415.392274,-415.39133,-415.436429,33.097,-1775.477102145,-1786.611621841,-1797.280529859,-1647.202339874 +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_51978,C(C#N)C(=O)COC=O,5.40224,0.70798,0.64371,5.8987,64.69,-0.2904,-0.0619,0.2285,1601.8537,0.097741,-473.859659,-473.8504,-473.849456,-473.895504,30.664,-1472.6607115241,-1479.2934816541,-1486.997409647,-1378.506123619 +gdb_130410,[NH3+]CC1=CC(=O)C=N[N-]1,3.78775,1.12505,0.88609,6.7892,76.0,-0.2175,-0.0301,0.1874,1255.3873,0.127443,-434.090173,-434.082321,-434.081377,-434.122828,29.522,-1592.7684441601,-1602.0612249411,-1610.951144944,-1483.1369742791 +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_85333,CC1CC(=O)C=C(C)C1,1.77418,1.64742,0.88855,4.0552,87.65,-0.2301,-0.0406,0.1895,1342.7169,0.182419,-387.149199,-387.14007,-387.139126,-387.182832,34.794,-2075.2776845121,-2088.213782547,-2100.068682575,-1933.7568347601 +gdb_128133,CNc1c(nnn1C)N,2.0973,1.7582,1.01692,4.9136,76.22,-0.1988,0.0095,0.2083,1173.3457,0.148447,-431.430947,-431.421438,-431.420494,-431.465377,33.937,-1645.389466373,-1655.41894272,-1665.494854733,-1523.140673029 +gdb_56348,C1CC(C1)N=C(C#N)N,4.4964,0.83327,0.75383,4.9818,82.64,-0.2557,-0.0398,0.2159,1500.205,0.147676,-398.130285,-398.121138,-398.120194,-398.164977,33.404,-1754.272318017,-1764.53020764,-1774.606119653,-1632.804145869 +gdb_109832,CC1C(CO)N1CC=O,2.15478,1.37016,0.97134,3.8806,76.73,-0.2362,-0.0428,0.1933,1263.163,0.169052,-440.251162,-440.241376,-440.240432,-440.285948,35.441,-1853.9803605721,-1865.614377432,-1876.876281455,-1719.3043789921 +gdb_15070,CCC(C=O)C1CO1,3.04264,1.51606,1.13713,2.6258,67.95,-0.2523,-0.0273,0.225,1083.7481,0.151402,-384.926168,-384.917284,-384.916339,-384.960347,31.087,-1702.8385428321,-1713.261467322,-1723.337379335,-1583.9023694991 +gdb_63785,CC1(C)NC2C1OC2=O,3.52903,1.27276,1.18673,5.0078,71.52,-0.2394,0.0027,0.242,1101.7722,0.146935,-439.085192,-439.076884,-439.075939,-439.117784,31.944,-1750.1753117561,-1760.9596814301,-1771.034965934,-1627.493537202 +gdb_46374,N=C1OCC1CC1CN1,3.41338,1.08348,0.88541,3.3794,76.66,-0.2309,0.0191,0.25,1312.697,0.160785,-419.175022,-419.166641,-419.165697,-419.208619,31.23,-1794.2735067311,-1805.900620992,-1816.56952901,-1665.484814589 +gdb_125193,Cc1c2c(nc[nH]2)n[nH]1,3.50575,1.6337,1.12218,5.8021,74.24,-0.2077,0.0004,0.2081,1020.9514,0.11625,-413.019648,-413.012231,-413.011287,-413.052338,27.517,-1536.585053354,-1545.262247806,-1553.559171804,-1433.608943927 +gdb_98625,COC(=O)C1C2CCC12,4.08701,1.0591,0.97202,1.4373,77.11,-0.2534,0.0139,0.2673,1281.1477,0.159428,-423.02935,-423.020681,-423.019737,-423.063514,31.756,-1863.7381255221,-1875.1851447,-1885.854052718,-1735.665421149 +gdb_75037,CC1=CC=CNC(=O)N1,2.27562,1.74002,1.0191,2.1257,80.23,-0.1915,-0.0242,0.1673,1140.5114,0.138262,-418.070782,-418.06263,-418.061686,-418.103558,31.061,-1729.2045884851,-1739.1982968191,-1748.6812128271,-1613.2716732261 +gdb_103810,CCC1(C)NC1C(N)=O,2.64778,1.10417,0.92455,4.635,80.72,-0.2382,0.022,0.2601,1368.8755,0.181136,-420.425235,-420.414709,-420.413765,-420.461002,38.24,-1950.941796234,-1963.0000091781,-1974.8549092061,-1810.1438368501 +gdb_126371,CCc1nc(nn1C)N,2.7541,1.27354,0.94145,2.3066,79.36,-0.2025,0.0242,0.2267,1287.1097,0.160805,-415.430938,-415.42146,-415.420516,-415.465774,34.053,-1793.987990136,-1804.9260995151,-1815.595007533,-1665.616591479 +gdb_261,CCCC(=O)C,8.36053,1.7817,1.52355,2.5426,57.31,-0.2415,-0.0071,0.2345,817.4605,0.140374,-271.666055,-271.658117,-271.657173,-271.699054,26.57,-1483.987248974,-1493.226063981,-1502.117866511,-1382.820875503 +gdb_44988,O=C1CC2CC2(O1)C#C,3.36466,1.32033,1.09542,4.154,72.48,-0.2567,0.0026,0.2593,1087.9528,0.111764,-420.621201,-420.613628,-420.612684,-420.653312,29.338,-1608.3061945091,-1616.8867525751,-1625.183676573,-1505.6871377031 +gdb_38955,C1C2CC3COCC3C12,2.99436,1.5823,1.30939,1.7225,79.66,-0.2433,0.0717,0.315,1040.9237,0.18688,-387.093576,-387.086435,-387.085491,-387.125089,29.42,-2040.373751405,-2054.5573373321,-2066.41223736,-1897.5225825731 +gdb_24521,c1cnc2c(n1)nco2,4.09123,1.84007,1.26922,1.1792,67.76,-0.2642,-0.072,0.1922,874.4741,0.082304,-431.737427,-431.73202,-431.731075,-431.767217,21.351,-1372.102394274,-1379.375223584,-1385.892532058,-1287.415034652 +gdb_29924,Cn1ccc(c1C#N)N,2.04086,1.93967,1.00179,4.3231,81.85,-0.1995,-0.0081,0.1914,1130.6978,0.125838,-396.983314,-396.974491,-396.973547,-397.017456,31.816,-1662.389312692,-1671.073409743,-1679.963329746,-1553.946972366 +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_101319,CC(CO)C1OC1CO,2.79455,0.83717,0.72224,2.2565,75.04,-0.2613,0.0618,0.3231,1610.7712,0.180144,-461.329463,-461.318856,-461.317912,-461.366179,37.736,-1915.0432613621,-1927.0506460771,-1938.905546105,-1774.9449745131 +gdb_124223,CC(=N)OC1=CNN=C1,4.80031,0.95036,0.93466,2.743,71.58,-0.2491,0.008,0.2572,1286.831,0.125237,-434.086749,-434.07841,-434.077466,-434.121606,29.88,-1590.619853344,-1599.607037242,-1608.496957245,-1482.370158281 +gdb_51549,O=CCC1NC11COC1,5.08344,0.75213,0.72164,1.9948,73.92,-0.2452,-0.026,0.2193,1545.892,0.146154,-439.036441,-439.027556,-439.026612,-439.071438,31.396,-1719.5836204971,-1730.005917478,-1740.081829491,-1598.411005088 +gdb_125456,Cc1c(=O)[nH]nc(n1)O,3.10939,1.47145,1.0049,1.6113,68.2,-0.2341,-0.0749,0.1592,1094.3135,0.101859,-470.050872,-470.043157,-470.042213,-470.083194,28.763,-1431.773480102,-1439.374496619,-1447.078424612,-1335.047987824 +gdb_48842,O=CC12CC1CCOC2,2.84402,1.37283,1.13811,3.0815,76.3,-0.2479,-0.0199,0.2281,1122.6389,0.160622,-423.032608,-423.024663,-423.023719,-423.065154,30.639,-1865.7825498441,-1877.6838855381,-1888.352793556,-1736.6945359091 +gdb_55988,NC(=O)CC1OCC1=O,3.61241,0.98655,0.80656,3.912,67.02,-0.2451,-0.0459,0.1992,1341.4068,0.122959,-475.050451,-475.041648,-475.040703,-475.085104,31.443,-1592.0417887381,-1600.7378084601,-1609.627100954,-1483.768248333 +gdb_65867,CC1(CNC(=O)C1)C=O,2.60243,1.27436,1.15814,3.8015,72.39,-0.2455,-0.0342,0.2113,1143.2494,0.147246,-439.146514,-439.137695,-439.136751,-439.180434,32.469,-1788.6554186541,-1799.119131229,-1809.195043242,-1666.806976052 +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_16404,O=C1CNC2CC1C2,3.43203,2.2032,1.72077,2.8072,67.27,-0.217,-0.0094,0.2076,798.1467,0.145049,-363.862988,-363.856391,-363.855447,-363.893975,25.996,-1651.264205631,-1662.23369046,-1671.717233977,-1536.958421209 +gdb_58048,CC(C)C(C#N)C1CO1,2.11284,1.41753,0.93859,3.8824,79.11,-0.2797,0.0305,0.3102,1292.2627,0.169199,-403.145285,-403.135389,-403.134445,-403.180639,35.614,-1924.217442942,-1935.783061321,-1947.044965344,-1790.1539101461 +gdb_117339,CCNC(=O)CC(C)O,4.42222,0.68547,0.62844,4.8501,81.62,-0.2464,0.0219,0.2683,1862.3243,0.192729,-441.533708,-441.522887,-441.521942,-441.571349,38.621,-2030.937898572,-2043.699549105,-2056.146817629,-1884.682493415 +gdb_100055,CC(O)(CO)C1CCO1,3.08429,1.12208,1.00545,3.0747,74.13,-0.2518,0.0658,0.3176,1270.2473,0.181458,-461.344313,-461.334722,-461.333778,-461.378532,36.17,-1924.3617700121,-1937.006703871,-1948.861603899,-1782.69659319 +gdb_113454,CCC1CC11CC2OC12,3.86658,0.95514,0.92879,1.7478,83.25,-0.2459,0.0916,0.3375,1382.7178,0.181588,-387.037332,-387.02856,-387.027616,-387.070986,33.702,-2005.0801352091,-2018.2402539571,-2030.095153985,-1863.5724631461 +gdb_14932,C1COCC(=C1)C=O,4.51292,1.48874,1.16447,3.6583,69.71,-0.2504,-0.0568,0.1936,993.1445,0.131352,-383.76104,-383.753876,-383.752932,-383.792604,26.529,-1599.561856594,-1609.286991076,-1618.177538588,-1492.3557089981 +gdb_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_72013,CC12OC3CC1C(=O)C23,2.62609,1.90514,1.45501,1.5855,71.2,-0.2341,-0.016,0.2181,933.1037,0.136506,-421.805117,-421.798044,-421.7971,-421.836368,28.51,-1723.3725198391,-1734.043937893,-1743.526853901,-1606.8428435211 +gdb_13938,CC1OCC11CCO1,3.47131,1.78426,1.47334,2.3469,67.35,-0.2452,0.0694,0.3147,918.0321,0.153247,-384.905903,-384.898104,-384.89716,-384.938378,28.709,-1690.1220729471,-1701.225844702,-1711.302384224,-1570.116624278 +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_14424,CC1C2CC3N1C23C,3.88661,1.89419,1.6811,1.6097,75.01,-0.229,0.097,0.326,876.7714,0.166025,-327.872379,-327.864954,-327.86401,-327.903526,29.194,-1793.4903754991,-1805.7180158731,-1816.3875514,-1666.1700544171 +gdb_16303,CC1CN2CC12C=O,3.54505,1.69811,1.40273,3.8306,69.53,-0.2439,-0.0403,0.2035,931.7016,0.141422,-363.827027,-363.819278,-363.818334,-363.859045,28.652,-1628.698354482,-1638.944948943,-1648.42849246,-1515.039531839 +gdb_131321,c1c(nn2c1NCC2)O,4.83707,1.25886,1.01759,3.3451,72.16,-0.1945,0.0453,0.2397,1114.2544,0.12847,-434.084889,-434.077824,-434.07688,-434.116283,27.735,-1589.452686604,-1599.2393169681,-1608.129236971,-1479.029927874 +gdb_97522,CCC#CC(=O)OC=N,3.68999,0.65251,0.55829,2.2243,81.58,-0.2767,-0.0551,0.2216,1938.0647,0.121809,-437.890088,-437.880112,-437.879168,-437.927937,33.059,-1628.0884157341,-1636.0489949081,-1644.938914911,-1522.076417765 +gdb_56623,CC(C#N)N(C=N)C=O,1.98944,1.36239,1.0102,3.4064,73.24,-0.2764,-0.0401,0.2363,1212.9387,0.123484,-434.104233,-434.094898,-434.093954,-434.139114,32.454,-1601.5912207,-1609.953405634,-1618.843325637,-1493.356585853 +gdb_104895,C1COCC1(CO)CO,2.46817,1.25715,1.12929,3.1866,73.73,-0.2474,0.0559,0.3033,1199.0364,0.18334,-461.356319,-461.347048,-461.346104,-461.390512,34.848,-1931.8956430661,-1944.741379805,-1956.5962798331,-1790.21415101 +gdb_88149,OC1CC11OCOC1=N,2.65693,1.58955,1.18073,2.2898,66.73,-0.2453,0.0115,0.2568,1037.7332,0.124129,-475.008216,-475.000241,-474.999297,-475.04086,29.948,-1565.5389461231,-1574.7545432971,-1583.6444633001,-1456.004740137 +gdb_71317,OC12CC3C1C(C#N)C23,3.45188,1.48065,1.1945,4.9337,73.62,-0.2735,0.03,0.3035,1015.9158,0.124519,-400.686381,-400.679006,-400.678062,-400.718095,28.839,-1636.936292634,-1646.5296502261,-1655.419570229,-1527.330550622 +gdb_65437,CC1(CC1CC=O)C#N,3.86708,0.79476,0.74363,1.9505,78.6,-0.2619,-0.0364,0.2255,1519.8462,0.145239,-401.963234,-401.953518,-401.952574,-401.998995,34.085,-1810.3214218971,-1820.2228864081,-1830.298798421,-1689.8842470361 +gdb_130632,c1c2c([nH]n1)CC(=O)O2,5.11817,1.3103,1.05004,3.5419,64.04,-0.2347,-0.0193,0.2154,1028.102,0.09239,-452.785261,-452.778876,-452.777932,-452.816172,24.559,-1414.0469783611,-1421.5946566131,-1428.7055886011,-1323.429658689 +gdb_78764,CC1C2C3C2(C)OC13C,2.48108,1.62591,1.32568,1.448,82.44,-0.2223,0.0896,0.3119,1098.8465,0.180501,-387.04855,-387.039609,-387.038665,-387.081353,35.095,-2012.119531171,-2025.1736008981,-2037.028500926,-1870.0778489491 +gdb_102950,COC(COC=O)C#N,2.25183,1.1036,0.93781,5.9244,66.93,-0.2858,-0.0021,0.2837,1303.3296,0.121562,-475.033708,-475.023957,-475.023013,-475.069578,32.518,-1581.5354055511,-1589.636546741,-1598.5264667441,-1474.025543599 +gdb_55658,CC(=N)OC(C=O)C#N,2.72111,1.07145,0.84709,4.2193,68.35,-0.2931,-0.0657,0.2275,1334.0349,0.108856,-453.955885,-453.9462,-453.945256,-453.991794,32.483,-1520.7724540631,-1528.026458103,-1536.323382101,-1419.920462601 +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_36693,N#CCCC1CC2CN12,4.67863,0.7915,0.74762,4.3973,79.65,-0.2449,0.0385,0.2834,1517.1928,0.160251,-382.040358,-382.031855,-382.03091,-382.074393,31.538,-1846.4464875181,-1857.9976731901,-1868.665953699,-1718.18866799 +gdb_118430,CCCC([NH2+]C)C([O-])=O,2.06733,0.98829,0.75039,5.2019,79.14,-0.2436,0.0245,0.2681,1607.8595,0.193264,-441.522766,-441.512102,-441.511158,-441.559526,37.75,-2024.0716950941,-2036.9318645401,-2049.379760573,-1877.263454508 +gdb_102376,CCC(CC)(CO)C#C,1.67737,1.47589,1.0444,1.1956,87.37,-0.2599,0.0502,0.3101,1324.845,0.202275,-388.25986,-388.248346,-388.247402,-388.29648,41.938,-2144.3758380471,-2157.5924326051,-2170.633324643,-1991.358395906 +gdb_68772,OC12CC1(O)C(=N)OC2,2.53652,1.77045,1.2829,1.0653,66.25,-0.2497,0.0107,0.2604,981.3363,0.123541,-475.016221,-475.007941,-475.006996,-475.048732,31.523,-1570.5621556681,-1579.5863625971,-1588.4756550911,-1460.944490985 +gdb_27464,OC1=NC(=N)C=NC=C1,2.4642,1.78098,1.11705,2.4315,75.39,-0.2469,-0.0773,0.1695,1026.9496,0.103089,-432.891698,-432.88453,-432.883586,-432.92352,27.291,-1468.566215299,-1476.511106748,-1484.215034741,-1371.782992193 +gdb_90911,OC1CC2C3OC12C=C3,3.5285,1.54942,1.44,3.2511,72.84,-0.2286,-0.0096,0.219,944.2601,0.135271,-421.676535,-421.669449,-421.668505,-421.707503,29.478,-1642.6861576011,-1653.349418038,-1662.832334046,-1525.978896236 +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_12339,CC1CC=CCC1=O,2.99522,2.0876,1.33068,2.5983,72.89,-0.2357,-0.0109,0.2248,940.2492,0.154202,-347.846738,-347.838984,-347.83804,-347.878838,29.253,-1789.6713557251,-1800.803992894,-1810.880532416,-1669.686614853 +gdb_51811,O=COC1OCC2OC12,4.37733,1.04505,0.92854,5.6576,62.91,-0.2789,0.0007,0.2795,1214.7349,0.111848,-494.895434,-494.887675,-494.88673,-494.928966,27.357,-1507.0381645801,-1515.5007509541,-1523.7970474431,-1404.798750719 +gdb_102082,COC(C=O)C(O)C=O,2.18151,1.23781,0.91205,2.7891,66.75,-0.2522,-0.0525,0.1998,1283.842,0.130895,-496.093038,-496.082825,-496.081881,-496.129263,34.476,-1630.6938331021,-1639.393617878,-1648.876533886,-1516.773339206 +gdb_126988,CCOc1c(nn[nH]1)N,2.72755,1.32765,1.01448,4.9949,71.3,-0.203,0.0077,0.2107,1187.4715,0.136529,-451.307159,-451.298208,-451.297263,-451.341553,32.309,-1579.9823207761,-1589.473394401,-1598.9556829,-1464.4485012411 +gdb_40109,C1NC11CN=C2OCC12,3.16777,1.56976,1.20281,3.9254,72.24,-0.2492,0.0122,0.2614,1019.7271,0.13817,-417.946832,-417.939782,-417.938838,-417.978276,27.912,-1651.424847935,-1662.110071187,-1671.592987195,-1534.656090688 +gdb_116459,COC1CCCCC1C,1.91773,1.5699,1.04495,0.9836,88.77,-0.2459,0.0763,0.3222,1301.9611,0.230171,-389.513372,-389.503651,-389.502707,-389.547642,37.399,-2303.1142797411,-2319.2331034241,-2333.459987472,-2135.2512296781 +gdb_114259,C1C(CC12COC2)CO,4.87562,0.79115,0.77829,2.8488,78.88,-0.2413,0.0711,0.3124,1523.1803,0.182005,-424.184161,-424.17495,-424.174006,-424.219182,33.78,-1960.5408014071,-1973.4248161951,-1985.279716223,-1819.634910475 +gdb_74471,CC1=CC2(CC2)C2CC12,2.94925,1.39844,1.09731,0.2385,90.71,-0.2064,0.0284,0.2348,1190.3611,0.183283,-349.948665,-349.940468,-349.939524,-349.98097,33.157,-2086.116647469,-2099.6382114011,-2111.493111429,-1944.0184894371 +gdb_82204,CC1C2CN2C2CC12C,2.36723,1.77867,1.33051,1.5239,84.26,-0.2237,0.0787,0.3024,1075.6822,0.195215,-367.180414,-367.172038,-367.171094,-367.21262,34.016,-2082.594439452,-2096.891604508,-2109.339500541,-1933.4405702241 +gdb_46790,O=C1CCC2CC(C2)N1,2.77459,1.57243,1.23757,3.7612,78.4,-0.2339,0.0247,0.2586,1063.9569,0.174791,-403.181226,-403.173766,-403.172822,-403.213046,30.406,-1946.770743911,-1959.864974214,-1971.126878237,-1810.4895943091 +gdb_45035,O=C1CC2NC2C(=O)N1,2.44546,1.77763,1.14681,4.0716,66.86,-0.2566,-0.0305,0.2261,1018.4059,0.115313,-453.999283,-453.992152,-453.991208,-454.031185,27.303,-1548.0050896451,-1556.8617516711,-1565.158675669,-1444.63866962 +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_75226,NC1=NCC2(CN12)C#N,3.84918,1.24243,1.11098,4.031,71.74,-0.246,0.0001,0.246,1080.5037,0.114833,-412.993109,-412.98555,-412.984606,-413.024986,29.06,-1519.931592003,-1528.519680177,-1536.816604175,-1416.445317759 +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_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_70950,CC12CC3(C1)NC(=O)C23,3.37133,1.38066,1.1797,3.5133,78.12,-0.2462,0.0028,0.249,1082.5513,0.147728,-401.856925,-401.849392,-401.848448,-401.888549,30.481,-1743.611567616,-1754.8828842741,-1764.958796287,-1620.5783880221 +gdb_74142,CC1(C(=CC(=O)O1)N)C,2.48459,1.4954,1.17253,6.8,75.72,-0.2314,-0.0078,0.2236,1106.7044,0.146806,-439.15615,-439.147143,-439.146198,-439.18919,34.539,-1794.7020953781,-1805.047836261,-1815.1231207651,-1672.301444856 +gdb_56740,CC(C#C)C12CC(C1)C2,2.78616,1.31173,1.07556,0.531,88.24,-0.2566,0.0563,0.3128,1209.5256,0.181955,-349.877142,-349.868309,-349.867365,-349.910699,34.57,-2041.235321262,-2054.3577894701,-2066.212689498,-1899.9228044981 +gdb_97789,CCC#CC1CC1C=O,3.24769,0.69694,0.60305,3.2214,88.28,-0.2374,-0.0189,0.2185,1868.321,0.15709,-385.868493,-385.858506,-385.857562,-385.905253,34.976,-1899.4747630721,-1910.0953528971,-1920.764260915,-1773.2870957351 +gdb_95153,OC1COC2CC1C=C2,2.66627,1.75702,1.48126,0.6124,74.28,-0.2409,0.0048,0.2457,959.1995,0.162313,-423.026327,-423.019143,-423.018199,-423.057454,29.776,-1861.841165815,-1874.220035858,-1884.888943876,-1731.862716609 +gdb_43736,C1CC2(CC(=O)C2)OC1,4.24525,1.05635,1.01026,3.4611,75.65,-0.233,-0.0183,0.2146,1226.5336,0.1589,-423.045061,-423.036924,-423.03598,-423.078471,31.198,-1873.596919421,-1885.377773387,-1896.046681405,-1745.051073262 +gdb_36176,N#CCC12NC3C1NC23,3.71776,1.23925,1.13462,3.8216,72.72,-0.2405,0.0277,0.2682,1082.5009,0.125758,-396.824009,-396.81676,-396.815816,-396.856255,27.754,-1562.423991447,-1572.095787664,-1580.985707667,-1452.791894057 +gdb_35467,N#CC1OC2CC1C=C2,3.30923,1.53944,1.4395,4.5558,72.05,-0.265,-0.0119,0.2531,940.8449,0.126856,-400.754443,-400.747735,-400.74679,-400.785547,26.885,-1679.645810192,-1689.657716287,-1698.547008781,-1569.65728769 +gdb_79518,CC1C2C3CC2C3C1C,2.87772,1.53871,1.24976,0.2032,88.84,-0.2834,0.0835,0.3668,1123.249,0.207859,-351.128172,-351.120143,-351.119198,-351.160291,32.975,-2198.4162856181,-2213.8203765501,-2226.860641079,-2042.83044914 +gdb_43499,N=C1CC(=O)CC(=O)N1,1.91569,1.86878,0.99563,2.0801,69.75,-0.2583,-0.0385,0.2197,1119.7309,0.113594,-454.018536,-454.01076,-454.009816,-454.051607,28.827,-1560.086520422,-1568.538439143,-1576.835363141,-1457.453658418 +gdb_72188,OC12CC3CC4C(C14)C23,2.97231,1.98727,1.57175,1.274,77.12,-0.2261,0.0794,0.3054,900.6564,0.161789,-385.85508,-385.848532,-385.847588,-385.885385,28.685,-1891.057984855,-1903.836578131,-1914.505486149,-1760.819746923 +gdb_21826,c1c(con1)NC=O,5.97405,1.45882,1.1725,4.2847,58.01,-0.2402,-0.022,0.2182,918.9683,0.08516,-414.669791,-414.663297,-414.662353,-414.700942,23.301,-1245.436565079,-1252.0266645971,-1258.545228089,-1164.096965972 +gdb_55262,CC1=CN(CC1)C(=O)C,3.49535,1.06282,0.83175,3.529,87.64,-0.1981,0.0069,0.205,1403.5404,0.170458,-403.207038,-403.197447,-403.196503,-403.242043,34.465,-1962.968006219,-1974.725014843,-1985.986918866,-1828.6854727821 +gdb_99060,CNC(=O)CC(C)C#N,4.10564,0.7457,0.69763,5.1317,78.05,-0.2641,0.0144,0.2785,1643.7532,0.157868,-419.264801,-419.254215,-419.25327,-419.301801,36.256,-1850.610637242,-1860.854094158,-1871.522374667,-1723.957358227 +gdb_25235,c1c[nH]c2c1C(=O)NC2,3.33669,1.6241,1.10044,5.9788,73.2,-0.2187,0.0088,0.2275,1021.6163,0.116532,-416.880824,-416.873818,-416.872874,-416.91227,27.094,-1610.3468537771,-1619.282581937,-1627.579505935,-1506.95031332 +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_97910,CN(CC#CCO)C=O,4.12211,0.58362,0.56937,4.0317,79.73,-0.2472,0.0187,0.2659,1953.6778,0.14511,-439.064073,-439.053376,-439.052432,-439.102158,35.608,-1736.9229491851,-1746.2081998581,-1756.284111871,-1617.688081568 +gdb_124140,CC#Cc1c[nH]nc1O,3.70637,0.95656,0.76395,1.9048,81.12,-0.2056,0.0086,0.2142,1438.341,0.11311,-416.812816,-416.804039,-416.803095,-416.847957,31.133,-1567.671221705,-1575.495631426,-1583.792555424,-1466.5933270031 +gdb_69519,CC12CN1C1(C)CC21C,2.21958,1.70477,1.34437,1.4707,86.3,-0.2078,0.0827,0.2905,1110.571,0.192415,-367.14618,-367.136857,-367.135912,-367.179299,36.716,-2061.112296346,-2074.8152103791,-2087.262478903,-1912.531342835 +gdb_50022,O=CC1CC11OCC1=O,3.10119,1.09387,1.0133,2.7836,69.83,-0.2553,-0.0565,0.1989,1193.7416,0.109867,-457.747987,-457.739757,-457.738813,-457.781529,29.523,-1551.1896978201,-1559.3573549641,-1567.654278962,-1449.212582721 +gdb_35351,N#CC1OC23CN(C2)C13,3.93416,1.39085,1.25613,3.8434,71.18,-0.2503,-0.014,0.2363,985.8436,0.11272,-416.630435,-416.623563,-416.622619,-416.661646,27.184,-1453.225502776,-1462.245317142,-1470.54224114,-1349.681497704 +gdb_81488,CC1(C#C)C2CC1C2O,2.2137,1.94207,1.18805,1.8287,82.31,-0.2492,0.034,0.2833,1066.4506,0.158116,-385.799784,-385.791322,-385.790378,-385.832145,34.101,-1856.3592471911,-1867.9367882411,-1878.605696259,-1727.4111677631 +gdb_29107,NC1=COC(=O)C(=N)O1,3.11995,1.49207,1.01485,5.3747,64.58,-0.2434,-0.0615,0.1819,1071.1211,0.088948,-489.905277,-489.89733,-489.896385,-489.939009,28.508,-1352.6822457421,-1359.249127427,-1366.359431906,-1263.579105287 +gdb_99037,CN=C(N)NC(=O)CO,5.25322,0.74499,0.65861,1.9202,75.08,-0.231,-0.0132,0.2178,1666.3935,0.146523,-472.445339,-472.435202,-472.434258,-472.480991,35.879,-1678.619832977,-1688.255233672,-1698.331145685,-1557.242022125 +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_119072,CCC1(CCC1)CCO,2.08645,1.09184,0.85253,1.379,88.53,-0.2615,0.0765,0.338,1501.6225,0.22827,-389.480377,-389.469821,-389.468877,-389.515971,39.514,-2282.409620286,-2298.0044739541,-2312.231358002,-2115.377392139 +gdb_111058,CCC1C2CC1(CO)C2,3.00804,1.04255,0.90707,1.4608,86.8,-0.2629,0.0745,0.3374,1408.759,0.205701,-388.238913,-388.229389,-388.228445,-388.273535,36.121,-2131.2314070241,-2145.6967444921,-2158.73763653,-1976.9602019011 +gdb_56770,NC(C#N)C12CC1CO2,2.93413,1.33043,1.06643,3.6041,72.21,-0.2545,0.0152,0.2697,1133.8322,0.136279,-417.962513,-417.954043,-417.953099,-417.995945,31.438,-1661.264816564,-1671.058977036,-1680.541893044,-1545.743547209 +gdb_26754,c1c2n(c(c1N)O)CC2,3.17236,1.47536,1.03442,1.4672,78.35,-0.1681,0.0434,0.2116,1124.279,0.137443,-417.993185,-417.984911,-417.983967,-418.025719,31.431,-1680.511772612,-1690.428924848,-1699.911840856,-1564.427000175 +gdb_28154,CC1=Cc2c(ocn2)C1,5.05551,1.22687,0.99948,2.3183,77.72,-0.2028,-0.0118,0.191,1147.676,0.125983,-400.785241,-400.778012,-400.777068,-400.816844,27.71,-1698.9718323741,-1708.6568062801,-1717.546726283,-1589.2964368631 +gdb_98607,CNC(=O)C1C2CN1C2,3.77019,1.12689,1.00759,2.2762,77.36,-0.2414,0.0301,0.2716,1240.7602,0.160664,-419.153946,-419.14546,-419.144516,-419.187762,31.263,-1781.0481270471,-1792.609352863,-1803.278260881,-1652.396859376 +gdb_31257,CNc1c(ocn1)CO,1.99378,1.67623,0.95185,1.3252,72.88,-0.1912,0.0046,0.1958,1209.9882,0.136863,-455.161378,-455.152466,-455.151521,-455.195643,31.672,-1649.3785410861,-1658.894715071,-1668.37700357,-1534.123963056 +gdb_62321,CC1(C#N)C2C3NC3C12,3.90029,1.30942,1.14358,5.3448,76.46,-0.231,0.0185,0.2495,1071.6267,0.135841,-380.786433,-380.778527,-380.777583,-380.818729,30.624,-1687.448884607,-1697.5975876641,-1707.080503672,-1571.4707887001 +gdb_78267,CC1C2C3C(C)C3(C)N12,3.13905,1.35033,1.15175,1.5546,86.74,-0.2184,0.0895,0.3079,1182.5791,0.193506,-367.159712,-367.150628,-367.149684,-367.192705,35.598,-2069.6037481341,-2083.4566368181,-2095.904532851,-1920.9437284891 +gdb_123652,C1C2NC3=C(C=NN3)C12,4.11133,1.56309,1.23561,3.1489,74.04,-0.1895,0.0384,0.228,973.1515,0.129165,-396.918447,-396.912043,-396.911099,-396.948956,26.448,-1621.6846863891,-1631.886727711,-1640.776647714,-1510.9626058661 +gdb_6916,CC1(O)CC1CC#N,4.87133,1.06349,0.99686,4.6603,69.25,-0.2668,0.0345,0.3014,1180.6518,0.140486,-363.864858,-363.856173,-363.855229,-363.898147,31.784,-1652.4376474611,-1662.096893498,-1671.580437015,-1539.576388757 +gdb_93489,OC1COC(=O)NC1=O,3.14399,1.40985,1.00364,1.3121,59.36,-0.2892,-0.037,0.2522,1081.5246,0.102242,-511.038344,-511.030813,-511.029869,-511.070633,27.982,-1448.1113044261,-1455.827782599,-1463.531710592,-1351.469270845 +gdb_96989,CN=C1NC2CCC12O,2.8224,1.34014,1.11857,2.5921,79.26,-0.2259,0.025,0.2509,1170.8817,0.158788,-419.180813,-419.171753,-419.170809,-419.2146,33.64,-1797.90741135,-1809.1084470001,-1819.777355018,-1669.237945918 +gdb_49355,O=CC1C(C#N)C1C#N,1.85343,1.50259,1.11824,5.567,68.34,-0.285,-0.0647,0.2203,1106.8643,0.088032,-415.619665,-415.611265,-415.610321,-415.653504,28.974,-1446.80985076,-1453.093725886,-1460.204657874,-1358.2859011121 +gdb_39777,C1NC11C2OC1C1NC21,3.05893,1.86552,1.50894,1.8381,71.05,-0.2334,0.0676,0.301,901.6942,0.138117,-417.892858,-417.886368,-417.885423,-417.923392,27.304,-1617.555677169,-1628.592305461,-1638.07459396,-1500.215886732 +gdb_11694,N=C1OC2(CC12)C=O,4.26142,1.69527,1.37461,3.3457,62.28,-0.2669,-0.0482,0.2187,864.9625,0.094604,-398.573437,-398.566688,-398.565743,-398.604602,24.912,-1333.577734237,-1340.896999213,-1348.007931201,-1245.869546289 +gdb_87746,OC1CC11CC(C1)C#C,4.5807,0.8744,0.82461,1.9274,83.67,-0.2467,0.051,0.2977,1420.59,0.157435,-385.824105,-385.815076,-385.814132,-385.857911,34.694,-1871.62089358,-1882.842637027,-1893.511545045,-1743.579564657 +gdb_54970,CC(=O)N1CC1(C)C=O,3.30498,1.04398,0.9606,4.33,75.02,-0.2532,-0.035,0.2182,1285.4601,0.143717,-439.103661,-439.093692,-439.092748,-439.13907,34.785,-1761.764775477,-1771.506852702,-1781.582764715,-1640.850693776 +gdb_3588,C1C2NC2C2NC12,4.8259,3.20972,2.52976,2.5578,59.65,-0.2224,0.0672,0.2895,582.766,0.128436,-304.643392,-304.638143,-304.637199,-304.672049,21.623,-1405.385471634,-1415.423105598,-1423.721284614,-1305.378107286 +gdb_20626,Cc1c(onn1)C=O,3.5219,1.91991,1.2522,4.1637,60.07,-0.2841,-0.0973,0.1868,885.1792,0.082387,-414.647139,-414.639993,-414.639048,-414.679071,24.45,-1231.222231211,-1237.403194861,-1243.921130844,-1150.3727166331 +gdb_50970,N=COC(CC=O)C#C,1.95939,1.08376,0.72191,3.852,74.61,-0.2571,-0.0352,0.2219,1490.4443,0.120021,-437.845133,-437.835102,-437.834157,-437.882023,33.749,-1599.878748639,-1607.8048148181,-1616.694107312,-1493.264969539 +gdb_100666,COC(C)C(C)(C)C=O,2.57544,1.09425,0.95871,2.9554,82.74,-0.248,-0.0205,0.2275,1369.5396,0.200955,-425.434672,-425.423137,-425.422192,-425.471466,41.03,-2117.396088592,-2130.5988779521,-2143.639142481,-1964.231809345 +gdb_65100,CC1(CO1)C12CC1CO2,2.98779,1.37154,1.27221,1.0295,74.81,-0.2351,0.0727,0.3077,1088.1483,0.157722,-422.96176,-422.953305,-422.952361,-422.994947,32.253,-1821.3247922121,-1832.906098316,-1843.575006334,-1692.6390115461 +gdb_1412,CC(CC=O)C#N,6.26198,1.36444,1.19241,2.3599,58.72,-0.2714,-0.0443,0.2271,940.0741,0.111437,-324.603558,-324.595663,-324.594719,-324.636362,26.519,-1392.6602166231,-1400.1489090291,-1407.85409204,-1301.9926962311 +gdb_89214,OC1CC2(O)C1NC2=O,2.49017,1.60503,1.26041,5.3808,65.17,-0.2396,0.0205,0.2601,1013.2438,0.123608,-475.01338,-475.005111,-475.004167,-475.046102,31.361,-1568.7794025991,-1577.810512127,-1586.7004321301,-1459.2941423151 +gdb_44484,O=C1CN2C3CC2C1C3,3.65196,1.60372,1.47724,2.6275,74.28,-0.2227,-0.0142,0.2086,929.8762,0.151391,-401.947397,-401.94111,-401.940166,-401.977854,26.666,-1800.383561864,-1812.436754736,-1822.512666749,-1676.618079267 +gdb_5075,Cc1c(c[nH]c1O)O,3.25844,1.99711,1.24791,2.0232,63.51,-0.1695,0.0469,0.2164,916.6712,0.117221,-399.828273,-399.81922,-399.818276,-399.86267,31.31,-1493.1469978471,-1500.797587575,-1509.0951390821,-1394.095957215 +gdb_6889,CC1(O)C(O)C1CO,3.20076,1.46503,1.35558,1.1825,64.13,-0.2359,0.0559,0.2918,995.586,0.151767,-422.048248,-422.039263,-422.038319,-422.081183,33.722,-1642.7689887891,-1653.127907361,-1663.204446883,-1522.7961705881 +gdb_44964,O=C1NC2CC1OCC2,2.55564,1.79885,1.58634,4.2841,70.53,-0.2304,0.0155,0.2459,929.2883,0.151728,-439.129284,-439.12239,-439.121446,-439.160325,28.237,-1777.843438584,-1789.515105984,-1799.591017997,-1654.188397571 +gdb_24671,C1OC1C1=NC=CN=C1,4.5291,1.17547,0.99469,1.6741,74.86,-0.2496,-0.0527,0.1969,1145.5227,0.11486,-416.827652,-416.820678,-416.819734,-416.859671,25.979,-1576.980945229,-1585.936753677,-1594.233677675,-1473.943967429 +gdb_79657,CN1C2C3CC3C12C#C,2.67533,1.52708,1.20255,1.3946,84.24,-0.2148,0.0235,0.2384,1088.2664,0.145625,-364.67527,-364.6669,-364.665956,-364.707771,32.988,-1766.297272984,-1777.043992118,-1787.119904131,-1644.070442455 +gdb_10559,CCCC1(CN1)C=O,2.82462,1.44776,1.08721,2.8792,72.47,-0.247,-0.0236,0.2234,1147.8451,0.164154,-365.053996,-365.045054,-365.04411,-365.08784,32.133,-1770.780824789,-1782.0559065011,-1792.725442028,-1644.8968718081 +gdb_51395,O=COC1C2NC(=O)C12,2.88232,1.33623,1.08561,4.9466,62.64,-0.2657,-0.0191,0.2466,1080.4466,0.100236,-473.822519,-473.814809,-473.813865,-473.85579,27.609,-1449.3550272641,-1456.9598088351,-1464.6637368281,-1353.585231193 +gdb_75843,OC1C(=O)CC2CC12O,2.51339,1.68266,1.2131,1.5518,67.51,-0.2579,-0.0339,0.224,1025.2437,0.135103,-458.972506,-458.964372,-458.963427,-459.004892,31.803,-1691.7347710771,-1701.739774573,-1711.222063072,-1575.661293802 +gdb_82757,CC1C2OC3C2NC13C,2.20089,2.17257,1.52482,1.5524,77.35,-0.2278,0.0759,0.3037,966.1479,0.172157,-403.101693,-403.09405,-403.093106,-403.133215,31.27,-1896.8630706141,-1909.84246677,-1921.104370793,-1760.39492333 +gdb_23153,C1CC1C(=NO)CCO,2.01442,1.06837,0.74644,0.5547,79.58,-0.2317,0.0152,0.2469,1530.966,0.169253,-440.223828,-440.213744,-440.2128,-440.259542,36.531,-1836.8280295661,-1848.275048744,-1859.536952767,-1702.7343763381 +gdb_58916,CC(C)C12CC3C1OC23,2.77486,1.54593,1.19906,1.8214,81.67,-0.2275,0.0783,0.3057,1114.6214,0.181478,-387.00379,-386.995311,-386.994367,-387.036859,33.312,-1984.032228331,-1997.3762072161,-2009.231107244,-1842.1574635031 +gdb_132429,Cc1cnc(c(=O)o1)F,3.22483,1.41993,0.99192,4.3732,65.93,-0.2503,-0.0777,0.1725,1091.4203,0.088061,-497.902522,-497.895017,-497.894073,-497.934786,27.425,-1402.997799889,-1409.8426680611,-1416.9536000491,-1313.368806892 +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_49500,O=CC1C2CC1(O2)C=O,2.16454,1.56455,1.08356,3.3558,67.48,-0.2546,-0.0621,0.1925,1096.4779,0.109553,-457.693982,-457.685768,-457.684824,-457.728084,29.091,-1517.3010742751,-1525.4787715631,-1533.775695561,-1415.6753642161 +gdb_109488,CCN1C(=O)COC1=O,2.1235,1.81298,1.06097,1.1782,66.17,-0.2768,-0.0195,0.2573,1105.4296,0.124909,-475.117259,-475.108909,-475.107965,-475.151123,29.65,-1633.96441001,-1642.944691309,-1651.834611312,-1525.195765004 +gdb_45415,O=C1NC2CCC1C=C2,2.64496,1.71755,1.69398,3.8906,74.71,-0.2273,-0.0006,0.2267,922.1125,0.151756,-402.001532,-401.994564,-401.99362,-402.032731,28.561,-1834.353761579,-1845.9796208221,-1856.055532835,-1711.05389066 +gdb_21488,c1(n[nH]nn1)C(=N)N,5.28872,1.68988,1.28268,1.1237,58.09,-0.2443,-0.0397,0.2046,861.3532,0.086707,-407.009417,-407.002806,-407.001862,-407.040507,24.083,-1136.804717035,-1143.320142982,-1149.838706474,-1054.706459547 +gdb_56814,CC(C#N)C1C(C)N1C,2.32136,1.26922,0.95265,4.4744,83.2,-0.2292,0.0318,0.261,1310.172,0.18073,-383.256856,-383.246435,-383.245491,-383.292379,37.368,-1981.9583110861,-1994.0830399841,-2005.937940012,-1841.263263178 +gdb_82075,CC1C2CN2C1C(N)=O,2.41225,1.65744,1.17715,2.2488,74.31,-0.2363,0.0265,0.2627,1084.546,0.159629,-419.196097,-419.187266,-419.186321,-419.229575,33.486,-1807.4982589061,-1818.8429941171,-1829.5112746261,-1678.6348931931 +gdb_73107,CC12CCC1OC(=N)O2,2.76266,1.59511,1.29163,4.3804,72.72,-0.2493,0.0595,0.3088,1038.5643,0.148047,-439.108557,-439.10059,-439.099646,-439.141867,30.433,-1764.8370595411,-1775.8354097841,-1785.9113217971,-1642.605836449 +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_34256,C#CC12OC3COC1C23,4.3423,1.3625,1.24103,2.2361,72.86,-0.2186,0.0107,0.2293,999.5353,0.112232,-420.537095,-420.53017,-420.529225,-420.568291,27.629,-1555.5289225551,-1564.516106453,-1572.812402942,-1452.335695014 +gdb_14391,CC1(C)C2C3CN3C12,4.04368,1.86338,1.57991,1.665,74.79,-0.2166,0.0645,0.2812,884.0899,0.165248,-327.829445,-327.821944,-327.820999,-327.860581,30.08,-1766.5489040931,-1778.728853783,-1789.397761801,-1639.2216804121 +gdb_36095,C#CCC12CC1C1CN21,4.6535,1.1015,1.01998,1.2082,80.56,-0.2221,0.0507,0.2728,1192.4561,0.146546,-364.688251,-364.680203,-364.679259,-364.720902,31.804,-1774.442967313,-1785.3917443451,-1795.467656358,-1652.3102631341 +gdb_35564,C#CC1CC2CCCC12,2.71608,1.44322,1.21339,0.7425,86.96,-0.253,0.051,0.304,1123.0551,0.184299,-349.931689,-349.923578,-349.922634,-349.96437,32.65,-2075.464054685,-2089.0395843911,-2100.894484419,-1933.601840037 +gdb_41984,C1OC2CCOC3C1C23,2.49267,2.07331,1.63085,1.2487,73.02,-0.229,0.0724,0.3014,907.6421,0.162861,-423.01356,-423.006644,-423.0057,-423.044997,27.807,-1853.829758412,-1866.376800867,-1877.045708885,-1724.045836996 +gdb_45045,O=C1CC2CC2C11CC1,2.49938,1.79347,1.25227,2.8037,79.53,-0.2392,-0.0147,0.2245,1041.5677,0.160379,-385.903592,-385.895963,-385.895019,-385.935678,30.591,-1921.4997014631,-1933.5999575101,-1944.268865528,-1792.37905706 +gdb_16765,CCC1CC2OC2C1,3.8686,1.50388,1.40857,1.7814,73.65,-0.2546,0.0898,0.3444,996.7336,0.17825,-349.007592,-348.999901,-348.998957,-349.039506,29.773,-1890.266068497,-1903.2153442211,-1914.477875753,-1756.7936491791 +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_98212,COC(=O)C(O)C#CC,2.25544,0.99098,0.76227,3.0141,74.05,-0.252,-0.0016,0.2504,1533.8309,0.1323,-458.96303,-458.952224,-458.95128,-459.00238,35.55,-1685.7884957931,-1694.116795241,-1703.599711249,-1574.084991194 +gdb_88372,CC1CN1C(C)(C)C#C,2.08019,1.47332,1.14262,1.1616,88.47,-0.2191,0.0521,0.2712,1222.074,0.190311,-367.145783,-367.13522,-367.134275,-367.181013,39.985,-2060.863175273,-2073.7879781461,-2086.23524667,-1913.606893261 +gdb_88101,CC1CC11OCC=C1C,2.36175,1.53992,1.11071,1.5387,86.72,-0.2036,0.0243,0.2279,1192.7839,0.1813,-387.091595,-387.08232,-387.081375,-387.125545,34.942,-2039.130656076,-2051.975137797,-2063.829410316,-1897.808726677 +gdb_89108,CC1CC1CCOC=O,3.99889,0.60289,0.57347,4.3351,81.06,-0.2747,0.0104,0.2852,1959.9998,0.180807,-424.239063,-424.22888,-424.227936,-424.276154,35.634,-1994.9923005251,-2007.2663765651,-2019.121276593,-1855.3853532231 +gdb_73620,CC12OCOC1C2C=O,2.44378,1.46416,1.17089,3.9219,69.74,-0.2376,-0.0203,0.2173,1097.6352,0.13442,-458.948928,-458.940526,-458.939581,-458.982176,30.666,-1676.9393638751,-1686.776194959,-1696.258483458,-1561.406799358 +gdb_118560,COCC(CO)NC=O,1.93508,1.19005,0.86324,2.8282,73.37,-0.2476,0.0317,0.2793,1404.259,0.169955,-477.43395,-477.423678,-477.422734,-477.470217,35.835,-1832.0056229011,-1843.3340428781,-1854.595946901,-1698.002958478 +gdb_7463,CC#CC1(COC1)C,4.10803,1.1228,1.02406,2.0287,76.86,-0.2469,0.0489,0.2958,1223.1487,0.151823,-347.762146,-347.752932,-347.751987,-347.798246,31.784,-1736.589114397,-1746.8055884261,-1756.881500439,-1619.1144095251 +gdb_94096,CC1COC(CC=O)=N1,3.53864,0.92828,0.77983,3.7363,74.26,-0.2506,-0.0221,0.2285,1455.6314,0.146363,-439.118904,-439.109685,-439.108741,-439.154886,31.919,-1771.3298951641,-1781.5426041391,-1791.618516152,-1650.77537612 +gdb_78355,CC1C2C1C1(CN1)C2O,2.73484,1.36542,1.11576,2.8877,79.56,-0.2441,0.0759,0.32,1176.1809,0.17111,-403.091858,-403.083322,-403.082378,-403.1247,33.418,-1890.6915195991,-1903.1105502181,-1914.372454241,-1755.0516841951 +gdb_111527,COC1C2CC3(CC3)C12,3.2012,1.23186,1.11249,1.1688,83.45,-0.2381,0.0908,0.329,1209.5477,0.182037,-387.029807,-387.02113,-387.020186,-387.063167,33.462,-2000.3581299841,-2013.5778620871,-2025.432762115,-1858.6659702751 +gdb_103498,COC1(C)C2COCC12,2.53018,1.51635,1.27255,2.2633,78.45,-0.2297,0.0772,0.3069,1112.2189,0.18195,-424.204465,-424.195318,-424.194374,-424.238109,34.095,-1973.2817441431,-1986.205919507,-1998.060819535,-1831.5117733181 +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_115869,CC12NC1COC2CO,2.49678,1.43489,1.08419,3.8511,74.81,-0.2338,0.0681,0.3019,1172.7592,0.17149,-440.262584,-440.253806,-440.252862,-440.29591,33.443,-1861.14776837,-1873.414314302,-1884.676218325,-1725.55562365 +gdb_35726,N#CC1OCC1C1CC1,2.40353,1.34032,0.95905,4.2825,75.8,-0.2776,0.002,0.2796,1234.807,0.147918,-401.921632,-401.913092,-401.912148,-401.955906,30.939,-1784.215792479,-1794.855207574,-1804.931119587,-1662.845511735 +gdb_106893,CCC12CN1C(=N)C2O,2.88252,1.27797,1.04961,4.6039,77.69,-0.2444,0.0011,0.2455,1204.6428,0.158295,-419.164223,-419.155036,-419.154092,-419.198336,34.048,-1787.49703704,-1798.618379047,-1809.287287065,-1659.032139542 +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_105491,C[NH2+]C1(CCC1)C([O-])=O,1.98525,1.67894,1.1991,4.8059,74.47,-0.2443,0.0185,0.2628,1132.4927,0.17136,-440.305454,-440.296389,-440.295445,-440.33924,34.068,-1888.0490792001,-1900.1355300491,-1911.397434072,-1752.7455886201 +gdb_83812,CC12C=CCOC1C2O,2.19511,1.77462,1.3988,2.1349,76.74,-0.2214,0.0084,0.2299,1031.1337,0.159274,-423.007778,-422.999476,-422.998532,-423.040145,32.582,-1850.201501374,-1861.8788163551,-1872.5477243731,-1721.0011633281 +gdb_50459,O=CC1OCC(=O)C=C1,4.45147,1.04569,0.87776,1.6742,69.77,-0.2474,-0.0685,0.179,1234.4901,0.111263,-457.785382,-457.777409,-457.776464,-457.818599,28.736,-1574.6553968751,-1582.984323832,-1591.280620321,-1472.474341351 +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_102693,CCC(CCC=O)OC,3.12441,0.69232,0.59692,2.9394,84.45,-0.2454,-0.0166,0.2288,1895.7468,0.201924,-425.432609,-425.421102,-425.420158,-425.470834,39.384,-2116.1015375251,-2129.3218971371,-2142.3627891751,-1963.8352236571 +gdb_114368,OCC1OC2C(O)CC12,2.83543,1.23472,1.14179,2.2938,70.38,-0.2515,0.0436,0.2951,1154.3327,0.15967,-460.117132,-460.108764,-460.10782,-460.15071,32.047,-1782.1462677971,-1793.7815396751,-1804.450447693,-1653.449819478 +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_51494,O=COC1C=CC2CC12,4.14793,1.03077,0.91256,4.2526,75.47,-0.2477,-0.0076,0.2402,1264.2791,0.136316,-421.840028,-421.832233,-421.831289,-421.873497,29.068,-1745.2794865381,-1755.497843094,-1764.980759102,-1630.141625182 +gdb_1453,COC(=O)CC=O,7.58711,1.33223,1.21832,2.9146,51.96,-0.2593,-0.0321,0.2272,939.3653,0.099054,-381.630205,-381.622324,-381.621379,-381.663568,25.402,-1284.976534678,-1291.584831957,-1298.696391454,-1201.141332278 +gdb_126306,CCc1cc(no1)NC,4.52359,0.88012,0.78073,3.0781,80.51,-0.2127,0.0091,0.2217,1517.0068,0.159356,-419.210276,-419.200875,-419.19993,-419.245419,33.573,-1816.3957090171,-1827.3827640981,-1838.051044607,-1688.5771457891 +gdb_36587,C#CCNC1(CC1)C#N,2.57926,1.16543,0.99064,4.4368,78.13,-0.2435,0.0192,0.2627,1242.356,0.13446,-380.816922,-380.807658,-380.806714,-380.851687,34.041,-1706.581006508,-1715.8775523431,-1725.360468351,-1592.1522303221 +gdb_25656,CC#Cc1ccc([nH]1)O,5.61971,0.75267,0.66653,1.0843,89.94,-0.1746,0.0172,0.1918,1640.6198,0.123896,-400.768046,-400.758826,-400.757881,-400.804339,32.793,-1688.1818151191,-1696.6174186061,-1705.5067111,-1581.4494368181 +gdb_103826,CC(C)N1CC1(C)CO,3.05132,0.92476,0.86203,1.6903,86.41,-0.2256,0.0714,0.297,1503.7422,0.214505,-405.525712,-405.514693,-405.513749,-405.561386,41.018,-2162.253569457,-2176.6687062051,-2190.302594248,-2001.6489159971 +gdb_107881,CCC12NC3C1N(C)C23,3.3085,1.26617,1.08696,1.16,83.26,-0.2121,0.0687,0.2808,1217.47,0.182145,-383.155608,-383.147003,-383.146059,-383.18874,33.413,-1918.424279854,-1931.688565096,-1943.543465124,-1776.228857927 +gdb_102701,COC(CO)CNC=O,2.56224,0.88028,0.72874,4.443,73.59,-0.248,0.0334,0.2814,1578.1813,0.169375,-477.43097,-477.4204,-477.419456,-477.468159,36.477,-1830.1356460811,-1841.277068376,-1852.538972399,-1696.7115449561 +gdb_116208,CCC1COCC11CO1,2.2249,1.43991,0.97363,2.3117,77.78,-0.2459,0.072,0.3179,1268.8736,0.182474,-424.210149,-424.201205,-424.200261,-424.244435,33.526,-1976.8485052991,-1989.9000649901,-2001.7549650181,-1835.481395252 +gdb_129238,N=C1NN=NN1CC#C,3.06513,1.28644,1.03191,1.4576,70.11,-0.2221,-0.0213,0.2008,1126.2466,0.100584,-428.974015,-428.965665,-428.964721,-429.008117,29.838,-1359.345763813,-1366.548312115,-1374.252240108,-1263.633071061 +gdb_24980,N=C1OC2=C(OCC2)O1,4.72902,1.32809,1.05296,3.9608,64.76,-0.1986,0.0384,0.237,1062.9345,0.102408,-473.813863,-473.806877,-473.805933,-473.845642,26.116,-1443.9233093601,-1451.982407447,-1459.68633544,-1347.217269861 +gdb_121846,CCOCC(C)(O)CO,2.9529,0.77845,0.72815,2.8815,79.19,-0.2564,0.0635,0.3198,1698.9148,0.202107,-462.556869,-462.545428,-462.544484,-462.593797,41.172,-2057.3999531021,-2070.661100799,-2083.701992837,-1904.0637363891 +gdb_1165,CC(C)(C=O)C=O,3.06241,2.40041,1.92733,3.471,57.71,-0.2517,-0.0369,0.2149,745.2339,0.120988,-345.676743,-345.668356,-345.667412,-345.709618,28.519,-1450.512781369,-1458.5812920911,-1466.879471107,-1353.256416477 +gdb_12125,CC12CC1C1(C)OC21,3.96624,1.684,1.6577,1.9328,71.59,-0.221,0.0729,0.294,898.1747,0.152031,-347.739567,-347.731892,-347.730948,-347.770868,30.16,-1722.4205886861,-1733.6027990661,-1743.679338588,-1601.9344681231 +gdb_43698,O=C1CC(CCC#N)N1,5.85107,0.64544,0.62281,3.1497,74.62,-0.2615,0.0197,0.2812,1711.6904,0.136005,-418.048325,-418.039438,-418.038493,-418.083076,31.658,-1715.112618872,-1724.6451080911,-1734.12739659,-1600.4190338881 +gdb_121271,COCC1OCC2CC12,3.83858,0.97335,0.86085,0.7962,79.24,-0.2488,0.0871,0.3359,1415.5048,0.183004,-424.205959,-424.197134,-424.19619,-424.240049,32.839,-1974.2192425891,-1987.3454758511,-1999.200375879,-1832.7291407781 +gdb_119437,CCCC12CC1C(=O)C2,4.38092,0.80718,0.75598,3.6152,84.63,-0.2372,-0.0045,0.2328,1576.1273,0.181556,-387.093693,-387.084462,-387.083518,-387.128259,34.596,-2040.447169958,-2053.3192620751,-2065.174162103,-1899.5117861031 +gdb_127457,Cn1c(nc(n1)CN)O,3.44062,1.11073,0.88855,3.3848,71.43,-0.2285,0.0263,0.2548,1302.0311,0.137776,-451.352876,-451.343734,-451.342789,-451.387672,32.204,-1608.670149729,-1618.041369135,-1627.523657634,-1493.388588812 +gdb_87457,CC1NC11C2CC1(O)C2,2.80725,1.36502,1.24069,1.9916,80.05,-0.2336,0.07,0.3036,1126.6051,0.170682,-403.072454,-403.063928,-403.062984,-403.10513,33.612,-1878.515334963,-1890.940640672,-1902.202544695,-1742.771333065 +gdb_85587,CC1OC(=O)COC1=O,2.82961,1.45922,1.12911,2.3005,61.71,-0.2841,-0.0169,0.2672,1056.6774,0.112206,-494.964342,-494.956279,-494.955335,-494.997425,29.057,-1550.2785547521,-1558.55037839,-1566.847302388,-1447.7573893501 +gdb_88002,CC1CC11OCC11CC1,2.82468,1.3031,1.14113,1.5766,83.41,-0.2188,0.0756,0.2944,1199.8213,0.181172,-387.04199,-387.033022,-387.032078,-387.075647,34.372,-2008.003072131,-2021.0401991151,-2032.895099143,-1866.497282595 +gdb_70590,OC12CC1OCC1NC21,2.57424,1.76775,1.41638,3.0762,70.93,-0.2351,0.0658,0.3009,970.306,0.148815,-439.033385,-439.025953,-439.025009,-439.064747,30.389,-1717.6659529931,-1729.0000205511,-1739.075932564,-1594.2123423691 +gdb_109884,CC1C(CO)C2COC12,2.58762,1.37228,1.12474,1.7048,77.58,-0.2395,0.0676,0.3071,1168.3989,0.182558,-424.182757,-424.173744,-424.1728,-424.216729,33.883,-1959.6597787711,-1972.668040341,-1984.522940369,-1818.095630898 +gdb_112658,CC1OC(CO)OC1=O,2.33735,1.49322,1.31346,2.1165,64.42,-0.2684,0.0004,0.2688,1055.592,0.13509,-496.140455,-496.131756,-496.130812,-496.174227,31.551,-1660.4484273551,-1670.098260757,-1679.581176765,-1544.988653882 +gdb_77017,CC1C(C#N)N1CC#N,2.3809,1.25021,0.9809,5.6552,74.16,-0.2743,-0.007,0.2673,1219.2379,0.12331,-396.918984,-396.909894,-396.908949,-396.953632,31.928,-1622.021658722,-1630.53821087,-1639.427503364,-1513.8968379501 +gdb_19824,CC1OC2C3OC3C12,3.67037,2.26612,1.92943,2.6737,63.15,-0.2458,0.0543,0.3,752.2733,0.130369,-383.664251,-383.657757,-383.656813,-383.694585,25.672,-1538.825887993,-1548.971453505,-1557.862001017,-1430.847904327 +gdb_133428,FC1=NNC(=N)C(F)=N1,3.1703,1.44521,0.99269,0.7434,58.09,-0.2377,-0.0859,0.1518,1025.2148,0.066134,-534.118513,-534.111755,-534.110811,-534.150089,25.182,-1132.494985223,-1138.030242112,-1143.95518209,-1055.224154472 +gdb_82474,CC1C2OC3(C)C2NC13,2.64476,1.74249,1.51425,1.2509,77.84,-0.2281,0.0779,0.3059,993.9801,0.172233,-403.105624,-403.097958,-403.097014,-403.137219,31.238,-1899.329808493,-1912.294771942,-1923.556675965,-1762.907469366 +gdb_97763,CC1CC(O1)C#CCO,6.63574,0.56654,0.55578,1.899,82.65,-0.2494,0.0236,0.2729,2016.8781,0.157263,-422.973683,-422.963627,-422.962683,-423.010986,34.893,-1828.8065820191,-1839.383246214,-1850.0521542321,-1702.703628397 +gdb_32259,Cc1cccnc1OC,2.5004,1.64232,1.00359,0.6559,83.4,-0.2218,-0.0104,0.2114,1174.4793,0.148805,-402.019828,-402.011372,-402.010428,-402.052949,31.237,-1845.834666243,-1856.526792094,-1866.602704107,-1723.740867622 +gdb_62164,CC(COC=N)NC=O,3.43543,0.74616,0.68376,2.9808,76.61,-0.2536,0.0096,0.2632,1660.8636,0.157744,-456.369232,-456.358827,-456.357883,-456.407205,35.157,-1779.4661768581,-1789.8225853941,-1800.4914934121,-1653.1674404281 +gdb_85435,CC1CC(=O)CC11CC1,2.46328,1.41589,1.11227,2.8364,81.93,-0.2341,-0.0132,0.221,1181.6726,0.182244,-387.118192,-387.109491,-387.108547,-387.151502,34.08,-2055.8205129491,-2069.025184836,-2080.880084864,-1914.09697779 +gdb_37362,C1C2CCOC1C1NC21,2.82332,1.8319,1.59605,1.9322,76.35,-0.2276,0.0799,0.3075,930.4973,0.176142,-403.134954,-403.128429,-403.127485,-403.165372,28.273,-1917.7346474631,-1931.415598681,-1942.677502704,-1780.573730243 +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_15221,CC1C(C=O)C1C=O,2.60251,1.50129,1.13539,3.46,68.18,-0.2543,-0.042,0.2123,1065.3428,0.128125,-383.745281,-383.736842,-383.735898,-383.77866,29.68,-1589.672942263,-1598.5980027701,-1607.488550282,-1483.605723502 +gdb_114913,CNC1CN=C(N)C1=O,3.02615,1.29148,0.94314,0.6142,75.22,-0.2238,-0.0559,0.1679,1235.2239,0.14867,-435.289221,-435.280212,-435.279268,-435.323244,33.26,-1717.330235678,-1727.674094034,-1737.750006047,-1595.186236337 +gdb_110904,COC1C2CC(C2)C1C,2.66476,1.44625,1.17022,0.9319,85.53,-0.2402,0.084,0.3242,1178.4329,0.207144,-388.273643,-388.264889,-388.263944,-388.306816,34.276,-2153.024794594,-2167.973313992,-2181.013578521,-1997.8443289301 +gdb_26705,c1(c(c([nH]c1O)N)O)N,2.28016,1.59474,0.94796,2.4263,68.31,-0.1629,0.0449,0.2078,1170.7568,0.124647,-471.212353,-471.202808,-471.201863,-471.245893,35.456,-1532.761641017,-1540.991421552,-1549.880714046,-1423.429492929 +gdb_45854,O=C1CC=CCC11CN1,2.54027,1.73449,1.1649,2.5313,77.43,-0.2516,-0.0265,0.2251,1061.7393,0.149163,-401.959362,-401.951553,-401.950609,-401.992182,30.062,-1807.8917070491,-1818.989831223,-1829.065743236,-1685.609028219 +gdb_82337,CC1C2CC2NC1C#N,2.2757,1.68387,1.3328,4.8647,77.69,-0.2316,0.0256,0.2572,1045.2896,0.16138,-382.068762,-382.060639,-382.059695,-382.101209,31.744,-1864.270253154,-1876.059892246,-1886.728800264,-1735.015949334 +gdb_127663,CN1N=CN=C(O)C1=N,2.59115,1.86052,1.09027,1.4386,73.3,-0.2135,-0.0512,0.1623,1037.2349,0.114805,-450.146004,-450.138319,-450.137375,-450.178249,28.843,-1479.198727795,-1487.707122326,-1496.004046324,-1375.687353191 +gdb_112392,[NH3+]CC1[N-]C(=O)NC1=O,2.24606,1.47696,0.94832,3.4878,66.41,-0.2582,-0.0059,0.2523,1189.91,0.126724,-471.28692,-471.278575,-471.277631,-471.320309,30.705,-1579.5531046201,-1588.535895955,-1597.425815958,-1470.1262026731 +gdb_52015,O=CCNC(C#C)C#N,2.74997,0.83593,0.66242,2.5995,72.82,-0.2671,-0.0442,0.223,1578.6893,0.109453,-416.763285,-416.753555,-416.752611,-416.799322,33.03,-1536.590073426,-1543.81646707,-1552.113391068,-1436.074426788 +gdb_76006,CC1(C#N)C(O)C1C#N,2.67375,1.20293,1.08394,2.4576,71.9,-0.2973,-0.0181,0.2791,1143.75,0.110884,-416.817796,-416.808549,-416.807604,-416.851797,32.676,-1570.796216525,-1578.3256970161,-1586.621993505,-1469.002961563 +gdb_103181,CN1CC(O)C1(C)CO,2.09748,1.43158,1.13997,2.5497,78.32,-0.2147,0.0678,0.2825,1204.4077,0.192085,-441.451746,-441.441338,-441.440393,-441.486781,38.651,-1979.5060059141,-1992.526817664,-2004.974086188,-1831.615312303 +gdb_77070,CC1(C)OC(C#C)C1O,2.70601,1.28965,1.18557,0.5607,77.25,-0.2564,0.0159,0.2722,1151.9049,0.155541,-422.980905,-422.971097,-422.970153,-423.015122,36.793,-1833.3384520171,-1844.070738444,-1854.739646462,-1705.2990056211 +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_115747,CCC1CCN1CC#N,2.44544,1.07213,0.79857,4.5187,84.31,-0.2367,0.0239,0.2606,1464.7943,0.182312,-383.264802,-383.255175,-383.25423,-383.300085,34.861,-1986.9444976,-1999.5674686441,-2011.421741163,-1846.0988475321 +gdb_8562,N=C1CN2CC(C2)O1,4.15233,2.08974,1.76322,2.8245,65.35,-0.2288,0.0199,0.2486,772.9295,0.133466,-379.894578,-379.888448,-379.887504,-379.924815,24.659,-1522.483043597,-1532.856394876,-1541.746942388,-1414.084001392 +gdb_12079,COC1(C)CN2CC12,3.54138,1.75387,1.54078,1.6455,70.91,-0.2296,0.0782,0.3078,920.4676,0.164557,-365.005163,-364.997048,-364.996104,-365.037262,30.857,-1740.137677792,-1751.931709447,-1762.601244974,-1613.158721606 +gdb_8365,COCC12CN(C1)C2,5.43905,1.17723,1.15016,2.6434,72.72,-0.2257,0.0802,0.3059,1121.6822,0.165846,-364.966417,-364.958539,-364.957595,-364.999293,28.961,-1715.824214078,-1727.766965366,-1738.436500893,-1589.332832385 +gdb_99312,COC(=O)NCC1CN1,5.54305,0.66187,0.61754,1.4509,74.51,-0.2525,0.0571,0.3096,1808.1165,0.159074,-456.353123,-456.343152,-456.342208,-456.390109,34.135,-1769.357634377,-1779.986381819,-1790.6552898371,-1642.439546564 +gdb_100727,CCC([NH3+])C(O)C([O-])=O,2.83884,1.02905,0.80403,5.2945,71.96,-0.2671,0.0172,0.2843,1434.2999,0.170313,-477.465441,-477.455694,-477.45475,-477.5002,36.204,-1851.7665088201,-1863.4243710221,-1874.6862750451,-1716.8175608251 +gdb_52781,CC#CC1(C)CC(=O)N1,2.92527,0.93446,0.80195,4.1485,82.51,-0.2439,0.029,0.2729,1483.5221,0.145115,-401.954492,-401.944557,-401.943613,-401.991155,35.201,-1804.8357382191,-1814.5997782591,-1824.675690272,-1684.9645764761 +gdb_39523,C1N=C2NCCN3C1C23,3.02418,2.01159,1.56849,1.0314,75.4,-0.2177,0.0021,0.2198,885.9421,0.152563,-398.084921,-398.078558,-398.077613,-398.115239,26.865,-1725.805999741,-1737.81087442,-1747.886158924,-1601.593103227 +gdb_67223,CC12C3CC1C(C3)C2=O,2.52103,1.98128,1.44585,3.0694,78.78,-0.229,-0.0008,0.2282,963.173,0.160989,-385.883575,-385.876225,-385.875281,-385.915039,29.714,-1908.9388538101,-1921.2141848681,-1931.883092886,-1779.4278988091 +gdb_48660,O=CC12CC1(CC2)C=O,2.21724,1.5789,1.14437,3.6024,76.41,-0.2519,-0.0586,0.1933,1097.054,0.134473,-421.825584,-421.817162,-421.816218,-421.858894,30.807,-1736.2157465421,-1746.0406549551,-1755.523570963,-1620.9781112551 +gdb_89381,CC1CC2(C)OC2(C)C1,2.45675,1.50512,1.16856,1.8146,85.19,-0.2453,0.0846,0.3299,1195.5879,0.204673,-388.313905,-388.304362,-388.303418,-388.347366,37.215,-2178.289561952,-2192.7429767491,-2205.783868787,-2023.2898188801 +gdb_26156,CC(O)C1=C(C)NC=N1,2.5146,1.32871,1.02837,4.9068,78.42,-0.2175,0.0254,0.2429,1225.461,0.159593,-419.257196,-419.247838,-419.246894,-419.292118,34.238,-1845.8384312971,-1856.852469265,-1867.521377283,-1717.8811885801 +gdb_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_1783,CC1(CO)CC1O,4.95676,1.72855,1.56012,1.1297,60.4,-0.2527,0.0677,0.3205,835.1956,0.146501,-346.830523,-346.822237,-346.821293,-346.862654,30.218,-1546.6684954751,-1556.577490094,-1566.06166112,-1435.5743021151 +gdb_86383,CC1CC(O)C2(C)CN12,2.47209,1.48062,1.12131,2.0159,81.74,-0.2259,0.0682,0.2941,1189.7062,0.193966,-404.340336,-404.33105,-404.330106,-404.373668,36.226,-2046.271080987,-2059.996585344,-2072.444481377,-1897.567763221 +gdb_100759,CCC(C)C(O)C(C)O,2.79958,0.8852,0.80503,2.2263,85.56,-0.2553,0.062,0.3174,1609.6524,0.226158,-426.636503,-426.624828,-426.623884,-426.673397,43.032,-2243.7042376571,-2258.596281245,-2272.823165293,-2077.2317475381 +gdb_87123,CC1NC1(C)C(C)(C)O,2.42268,1.22449,1.14349,2.624,85.24,-0.2301,0.0597,0.2898,1282.4799,0.214135,-405.5391,-405.527897,-405.526953,-405.574574,42.3,-2170.6546599491,-2184.9543350411,-2198.588223084,-2009.924504689 +gdb_129166,N=C1NC(NC=O)=NO1,5.83407,0.97093,0.83745,5.7075,64.75,-0.2295,-0.0306,0.1989,1263.1408,0.089263,-486.06828,-486.060213,-486.059269,-486.102249,28.441,-1294.09298543,-1300.583938526,-1307.694870514,-1204.778374442 +gdb_79033,OC1C2C3C4CC4C2C13,4.64318,1.31643,1.25783,1.6742,77.68,-0.2459,0.0752,0.3211,1038.7658,0.161753,-385.823394,-385.816677,-385.815733,-385.854048,28.756,-1871.1747346811,-1883.8472789361,-1894.516186954,-1741.15549739 +gdb_75810,OC1C(=N)OC11CCC1,3.1591,1.3198,1.1051,1.7374,73.6,-0.2661,0.0136,0.2798,1133.8346,0.147152,-439.07239,-439.063805,-439.06286,-439.105993,31.905,-1742.141941538,-1752.752491219,-1762.827775723,-1620.0945785831 +gdb_103834,CCC1(C)OC1C(C)C,2.50761,0.94573,0.91882,1.661,89.58,-0.2531,0.0859,0.339,1537.1597,0.225684,-389.495569,-389.484208,-389.483264,-389.532144,41.695,-2291.942737014,-2307.0324459371,-2321.259329985,-2125.5260951961 +gdb_61520,CC(CC1(O)CC1)C#N,3.28978,0.89088,0.8572,5.3574,79.53,-0.2541,0.0413,0.2953,1433.4494,0.168741,-403.151001,-403.14088,-403.139936,-403.18645,36.893,-1927.8042843861,-1939.22871324,-1950.490617263,-1793.800364945 +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_77724,CC1C23CCOC12CO3,2.20831,1.99758,1.56418,1.0566,73.83,-0.2244,0.0513,0.2757,964.3397,0.159668,-422.96324,-422.955446,-422.954502,-422.995193,30.639,-1822.2535055321,-1834.2495950851,-1844.918503103,-1692.79337876 +gdb_30182,CC1OC2=C(O1)N=CO2,4.75896,1.36881,1.10661,1.9282,63.46,-0.1941,-0.0004,0.1937,1033.8994,0.101269,-473.811091,-473.803926,-473.802981,-473.842985,26.676,-1442.1838544121,-1450.1306283881,-1457.833928872,-1345.5499784481 +gdb_124025,C1OC11CN2N=CC=C12,4.51261,1.33383,1.11444,2.4631,73.23,-0.2438,0.0145,0.2583,1047.7272,0.114697,-416.759355,-416.752589,-416.751645,-416.790809,25.856,-1534.1239630561,-1543.210293376,-1551.507217374,-1430.732442671 +gdb_58924,CC(O)C12CC3C1OC23,2.88112,1.59492,1.22437,2.8774,74.53,-0.2442,0.0618,0.306,1054.8577,0.158325,-422.931476,-422.9234,-422.922456,-422.964238,31.692,-1802.321309656,-1814.1404416711,-1824.809349689,-1673.3688376651 +gdb_9632,CC1(CC1CO)C#C,3.96961,1.18075,1.07203,1.7304,75.5,-0.2403,0.052,0.2923,1152.162,0.15107,-347.752343,-347.743084,-347.74214,-347.786046,33.895,-1730.43764367,-1740.6258797941,-1750.702419316,-1611.4587997251 +gdb_128006,CN=C1ON=NC(C)=N1,3.9166,1.20672,0.94007,1.7656,76.25,-0.2551,-0.1072,0.1478,1217.9757,0.109521,-450.078222,-450.069378,-450.068434,-450.112569,30.791,-1436.664912757,-1444.446024357,-1452.742948355,-1334.472562071 +gdb_19749,O=C1C2C3CC1CN23,3.7288,2.34078,2.21623,2.5413,63.15,-0.24,-0.0214,0.2187,692.5573,0.122369,-362.670115,-362.664623,-362.663679,-362.699523,22.566,-1530.5772821881,-1540.463058974,-1548.760610481,-1428.6516228271 +gdb_26293,CC(C)C1=CNC(=N)O1,3.3163,1.06046,0.97411,3.4342,80.19,-0.1871,0.0358,0.2229,1308.2062,0.158787,-419.244937,-419.235498,-419.234554,-419.279562,34.633,-1838.145798466,-1849.1090082051,-1859.777916223,-1710.0021855761 +gdb_10849,CC1=CCC(O)CC1,4.47939,1.36175,1.0985,1.266,77.49,-0.2306,0.0311,0.2617,1110.8757,0.177836,-349.031285,-349.023064,-349.02212,-349.063445,31.788,-1905.1336392341,-1917.750335188,-1929.01286672,-1771.8155871301 +gdb_95275,OC1CCC2CC=CC12,2.54979,1.68133,1.21186,1.3996,82.18,-0.2314,0.0333,0.2647,1085.1122,0.185398,-387.116442,-387.108508,-387.107563,-387.149223,31.662,-2054.7223721991,-2068.4083434891,-2080.262616008,-1912.6668847791 +gdb_25579,c1coc(n1)OCC=O,7.43275,0.76632,0.69772,2.5438,64.51,-0.235,-0.0415,0.1935,1492.8578,0.099931,-473.847642,-473.839562,-473.838617,-473.882211,27.505,-1465.1199358711,-1472.492539112,-1480.195839596,-1370.164646482 +gdb_14274,C1C2CC1OCCO2,2.86855,2.6736,1.85421,0.4518,66.91,-0.2398,0.0754,0.3153,779.5799,0.156436,-384.91429,-384.907952,-384.907008,-384.944292,26.301,-1695.3849909301,-1707.4055533341,-1717.482092856,-1573.8277125041 +gdb_93404,CC1CNC(=O)C=C1N,2.85232,1.33374,0.93935,5.753,81.12,-0.2139,-0.0051,0.2088,1234.5345,0.161622,-419.266297,-419.257684,-419.25674,-419.29918,33.663,-1851.549390706,-1863.030922879,-1873.699830897,-1722.312657138 +gdb_6492,CC1(CC(N)=O)CO1,3.71832,1.44805,1.28724,3.0977,64.35,-0.2408,0.0288,0.2696,992.1864,0.140893,-401.021833,-401.013239,-401.012295,-401.055464,31.408,-1614.265019973,-1623.98074182,-1633.464285337,-1501.362345675 +gdb_28135,c1[nH]c2c(n1)[nH]c(n2)N,5.39345,1.32937,1.06875,1.6822,71.17,-0.1777,0.0261,0.2037,1038.914,0.105692,-429.09517,-429.088196,-429.087252,-429.126202,27.225,-1435.371616708,-1443.437617394,-1451.141545387,-1337.732471326 +gdb_39496,C1C2CCCOCCN12,2.32585,1.67965,1.16584,1.0019,82.0,-0.2169,0.0866,0.3035,1127.8139,0.196911,-404.306495,-404.298366,-404.297421,-404.338909,32.592,-2025.0355489181,-2039.4870811881,-2051.934349712,-1875.7561778901 +gdb_19298,OCC1C(O)C2CN12,3.19592,1.82251,1.40785,3.3647,63.43,-0.244,0.0514,0.2955,907.715,0.142254,-400.934199,-400.926334,-400.92539,-400.966416,29.405,-1559.273896267,-1569.447072175,-1578.930615692,-1445.483924243 +gdb_101786,CCC(O)CCC(C)=O,4.39458,0.6,0.56513,1.2548,83.47,-0.2417,-0.0064,0.2353,2047.8773,0.201817,-425.459088,-425.447532,-425.446587,-425.497345,40.49,-2132.7173483361,-2145.9069600071,-2158.947224536,-1980.471114756 +gdb_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_8208,CC12CC1(O)CCO2,2.71938,2.41114,1.66298,2.1437,67.34,-0.2226,0.0748,0.2974,846.523,0.153356,-384.930845,-384.923088,-384.922144,-384.962224,30.352,-1705.773402425,-1716.9035295581,-1726.98006908,-1585.080203892 +gdb_76090,CC1C(C#N)C1C1CO1,2.008,1.70054,1.2671,5.0218,76.15,-0.2738,0.031,0.3048,1079.8279,0.147097,-401.926242,-401.917397,-401.916453,-401.959967,32.276,-1787.108608969,-1797.5566338191,-1807.632545832,-1665.393825784 +gdb_10552,C#CC1(CC1)CCO,2.91297,1.38038,1.05642,1.1132,74.26,-0.242,0.0527,0.2947,1142.9584,0.151696,-347.75242,-347.743397,-347.742453,-347.786101,33.131,-1730.485961863,-1740.8222901111,-1750.898829633,-1611.49331272 +gdb_47697,N=C1NCCNC(=O)N1,2.29509,1.69163,1.0175,3.9327,72.64,-0.2284,0.0248,0.2532,1127.6673,0.140275,-451.379732,-451.371585,-451.370641,-451.413189,30.491,-1625.522531433,-1635.518122294,-1645.001038302,-1509.400735965 +gdb_85391,CC1OC(=N)NC(=O)O1,1.9975,1.97915,1.02406,1.647,64.83,-0.2707,-0.0029,0.2679,1101.0663,0.113599,-491.150578,-491.14278,-491.141836,-491.183132,29.039,-1506.268211037,-1514.705697051,-1523.002621049,-1403.0549032081 +gdb_81061,[NH3+]C1C2CC1(C2)C([O-])=O,2.51237,1.60729,1.17311,6.0112,72.3,-0.2458,0.0164,0.2621,1067.4714,0.149607,-439.066232,-439.058363,-439.057419,-439.098721,30.786,-1738.2777411161,-1749.3375872411,-1759.413499254,-1615.5313331351 +gdb_81755,CC1C2OC2(C#N)C1N,3.26564,1.25733,1.06692,3.3689,74.64,-0.2508,-0.0039,0.2469,1146.8351,0.135618,-417.976966,-417.968287,-417.967343,-418.010171,32.321,-1670.3342041411,-1679.997215232,-1689.4801312401,-1554.670490243 +gdb_120427,CCCC1OC(=O)C=C1,3.6787,0.88919,0.76698,4.6433,78.86,-0.267,-0.0427,0.2243,1514.8912,0.159213,-423.086269,-423.077478,-423.076533,-423.120501,32.225,-1899.4553102931,-1910.825773373,-1921.494053882,-1771.425276532 +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_34000,N#CC12CC1OC=NC2,3.40865,1.38912,1.16918,3.1217,70.3,-0.2687,0.0001,0.2688,1028.3689,0.114502,-416.814439,-416.807127,-416.806183,-416.846431,27.525,-1568.689668812,-1577.433379218,-1585.730303216,-1465.635748269 +gdb_74976,CC1=CC2COC1OC2,2.65245,1.62843,1.61398,2.0706,75.65,-0.2332,0.0146,0.2478,978.9209,0.161535,-423.036303,-423.028855,-423.027911,-423.067895,29.697,-1868.101195599,-1880.3144032661,-1890.9833112841,-1738.4145380781 +gdb_110651,OCC1C2C3CC3C12O,2.43271,1.36917,1.05852,2.1709,75.04,-0.2087,0.0725,0.2811,1184.2832,0.157823,-422.926755,-422.918049,-422.917104,-422.960065,33.83,-1799.3588396671,-1810.782641012,-1821.450921521,-1670.7502426081 +gdb_82693,OC1C2NC3C2C13C#N,2.95743,1.58313,1.2521,5.5458,70.2,-0.2517,0.0106,0.2624,981.6078,0.11456,-416.748236,-416.741305,-416.740361,-416.779569,27.436,-1527.1466904851,-1536.12948182,-1544.426405818,-1423.679241511 +gdb_7642,CC(O)C1CC(C)C1,4.3081,1.10258,0.96151,1.5227,78.72,-0.2544,0.0738,0.3282,1294.8346,0.199002,-350.20368,-350.194272,-350.193328,-350.23766,35.208,-2012.9704333751,-2026.619381634,-2039.067905176,-1867.423485879 +gdb_1717,CC1(CCC1)CO,3.87176,2.11158,1.84366,1.3245,67.08,-0.2629,0.0738,0.3367,798.4342,0.171027,-310.908453,-310.90048,-310.899536,-310.940089,29.89,-1731.903504694,-1743.7866426271,-1754.456805663,-1607.383756279 +gdb_125006,CC1=C(N)C(=N)N=NO1,2.39457,1.87543,1.05986,3.5609,77.76,-0.2121,-0.0683,0.1438,1065.8064,0.111818,-450.08753,-450.079165,-450.07822,-450.120491,31.125,-1442.505766529,-1450.58745494,-1458.883751429,-1339.4436883691 +gdb_22608,ON=C1C2CC2(O)C1O,3.10258,1.2696,1.07141,1.6465,69.61,-0.2322,0.0022,0.2344,1121.0254,0.122253,-474.936118,-474.927499,-474.926555,-474.969057,32.897,-1520.2968022411,-1529.108283619,-1537.998203622,-1410.9477114101 +gdb_123617,C1C2N1CC1=C2NN=C1,4.12817,1.54579,1.22665,1.7805,74.09,-0.2176,0.0172,0.2348,976.6393,0.129173,-396.913763,-396.907452,-396.906508,-396.944307,25.655,-1618.7454342331,-1629.005833892,-1637.895753895,-1508.045316525 +gdb_123746,c1ncn(n1)C2CCC2,5.00031,1.01585,0.97487,3.4927,77.29,-0.257,0.0088,0.2658,1251.6045,0.151228,-398.143329,-398.135868,-398.134924,-398.176582,27.839,-1762.457545413,-1773.7734152101,-1783.849327223,-1640.086387814 +gdb_118826,COCC1(C)NC1C=O,2.81026,0.95339,0.86404,2.8954,77.6,-0.2498,-0.0299,0.22,1423.025,0.168109,-440.256532,-440.246288,-440.245344,-440.292488,36.082,-1857.350083902,-1868.69670164,-1879.958605663,-1723.408287852 +gdb_104543,CCC1(CC#CC)CO1,2.54593,0.88668,0.75551,2.0432,86.7,-0.245,0.054,0.299,1619.5787,0.179563,-387.055487,-387.044741,-387.043797,-387.093117,37.619,-2016.4725611041,-2028.3939770861,-2040.248877114,-1877.4598648251 +gdb_3490,C1C2C3CC1CC23,3.81637,3.55354,3.55294,0.0041,65.65,-0.2602,0.0952,0.3554,562.2173,0.153086,-272.599303,-272.594418,-272.593474,-272.627483,21.364,-1674.927570021,-1686.9719777671,-1696.456148793,-1561.866135946 +gdb_30760,c1c(c(c(o1)CO)N)N,2.93178,1.2959,0.93384,1.8356,72.95,-0.1883,0.0266,0.2149,1217.6185,0.13722,-455.153706,-455.144707,-455.143763,-455.187299,33.683,-1644.564292038,-1654.02587274,-1663.508788748,-1528.88802796 +gdb_25676,CC#Cc1ncccn1,5.86962,0.86607,0.75827,0.7566,89.27,-0.2455,-0.0453,0.2003,1467.5559,0.113784,-379.701939,-379.693811,-379.692867,-379.736652,28.431,-1634.770759075,-1643.003049646,-1651.299973644,-1533.680314193 +gdb_48684,O=CC12CNC(=O)C1O2,3.85255,1.20484,1.06678,1.6459,63.84,-0.2592,-0.057,0.2022,1084.9629,0.100788,-473.846365,-473.838811,-473.837866,-473.878721,27.711,-1464.318606878,-1472.0212798531,-1479.7245803371,-1367.974640072 +gdb_23940,C#CC#Cc1cc[nH]c1,9.06553,0.66961,0.62355,3.7118,100.31,-0.2044,-0.0194,0.185,1675.9153,0.101507,-362.401915,-362.393917,-362.392973,-362.434749,30.119,-1595.449790117,-1602.8757316231,-1610.579659616,-1500.1738436291 +gdb_123577,C1C2CC3=NNC=C3N12,3.96853,1.62268,1.25704,1.0815,74.17,-0.2139,0.0192,0.2331,960.4199,0.128769,-396.916825,-396.910489,-396.909545,-396.947299,26.015,-1620.666866791,-1630.911578725,-1639.801498728,-1509.922823453 +gdb_66009,OC1(CNC1=O)C1CN1,2.84881,1.32149,1.16991,2.2543,68.98,-0.2423,0.0129,0.2553,1099.4327,0.136285,-455.127097,-455.118489,-455.117545,-455.160664,31.704,-1627.866905057,-1637.5738417781,-1647.056757786,-1512.174325745 +gdb_130542,C#CC(=O)c1c[nH]nc1,3.65972,1.21316,0.91113,2.0266,73.53,-0.261,-0.0666,0.1944,1167.9801,0.090255,-415.607158,-415.599574,-415.59863,-415.639841,27.524,-1438.9615956971,-1445.7575181671,-1452.868450155,-1349.712245645 +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_34842,N#CC1C2OC1C2C#N,3.74855,1.16426,0.98208,2.723,67.71,-0.2951,-0.0159,0.2791,1125.0901,0.089279,-415.551442,-415.544195,-415.543251,-415.583516,26.662,-1403.999304253,-1411.006697256,-1418.117629244,-1314.36780122 +gdb_116215,COC1CCCC11CO1,2.18342,1.55572,1.02064,1.9429,78.65,-0.2447,0.0671,0.3118,1229.2876,0.182346,-424.209484,-424.200539,-424.199594,-424.243757,33.588,-1976.431211814,-1989.482143996,-2001.336416515,-1835.05594415 +gdb_18226,O=CC1CCC2NC12,4.32372,1.54626,1.29724,3.5441,68.53,-0.2331,-0.0155,0.2176,947.1662,0.143918,-363.860254,-363.853187,-363.852243,-363.891926,26.759,-1649.5485960251,-1660.2231516241,-1669.706695141,-1535.6726552681 +gdb_102302,CCC(CC(C)O)C#C,2.35915,0.9008,0.74252,2.0712,88.83,-0.2523,0.0566,0.309,1651.8357,0.202085,-388.266399,-388.254928,-388.253984,-388.303874,41.556,-2148.479119398,-2161.7226968431,-2174.763588881,-1995.9981974521 +gdb_78736,CC1C2CC3(C=O)C2N13,3.35531,1.26476,1.22192,3.4713,77.24,-0.2487,-0.0274,0.2213,1098.3658,0.147332,-401.895793,-401.887916,-401.886972,-401.92823,30.204,-1768.0015874281,-1779.0570409901,-1789.132953003,-1645.4785726511 +gdb_105779,CCC1(CCCC1)C=O,2.05213,1.38082,1.10632,2.5466,85.17,-0.2455,-0.0192,0.2263,1266.7812,0.205828,-388.323862,-388.314201,-388.313257,-388.359186,36.013,-2184.5376690651,-2198.9170378001,-2211.957929838,-2030.7069752601 +gdb_89201,CC1NC2(C)C1OC2=N,2.53652,1.57335,1.22214,3.377,76.96,-0.2331,0.0264,0.2595,1098.7601,0.158893,-419.185045,-419.176371,-419.175426,-419.218039,33.142,-1800.563029438,-1812.0062835621,-1822.674564071,-1671.395949369 +gdb_33031,c1cnc(cn1)CCO,4.71583,0.87773,0.78662,1.3934,77.89,-0.2461,-0.0507,0.1954,1421.7967,0.137927,-418.050501,-418.042341,-418.041396,-418.084328,29.573,-1716.478078456,-1726.4667667181,-1735.949055217,-1601.2046751561 +gdb_33806,N#CC12NC(C=C1)C=C2,3.59181,1.5387,1.3721,4.6978,72.63,-0.2361,-0.0361,0.1999,938.1174,0.114973,-379.64559,-379.639019,-379.638074,-379.676298,27.019,-1599.411254434,-1608.620576518,-1616.916873007,-1495.807636007 +gdb_20532,CC(=O)n1ncnn1,5.10186,1.78039,1.33061,1.2169,57.47,-0.2942,-0.0813,0.2129,843.6757,0.084104,-410.844782,-410.837984,-410.837039,-410.876413,23.331,-1194.369882659,-1200.768591932,-1207.286527915,-1112.971297706 +gdb_84462,CC1C=CC2(NC12)C#N,4.08647,1.19203,1.0449,3.6721,79.35,-0.2563,-0.0175,0.2388,1154.8932,0.137228,-380.868839,-380.860968,-380.860024,-380.901064,30.344,-1739.159391261,-1749.3300571331,-1758.812973141,-1623.1367422151 +gdb_112369,CCC1OC(=N)NC1=O,2.27813,1.46999,0.94132,1.0607,71.85,-0.2633,-0.0111,0.2522,1228.9726,0.136567,-455.210729,-455.202204,-455.20126,-455.244422,31.278,-1680.3467377451,-1690.105757713,-1699.588673721,-1564.7332245671 +gdb_110362,CCC1C2C1C1CC2C1,4.23739,1.02203,0.99204,0.0833,89.61,-0.245,0.0991,0.3441,1341.9383,0.20838,-351.122854,-351.114885,-351.113941,-351.155356,32.675,-2195.0791927561,-2210.5209342281,-2223.561826266,-2039.733692225 +gdb_32794,CCNc1c([nH]cn1)C,3.15863,1.02953,0.79468,3.1524,84.81,-0.1703,0.0406,0.2109,1473.5947,0.171661,-399.371085,-399.361307,-399.360363,-399.406876,34.909,-1905.033865303,-1916.6729022351,-1927.934806258,-1770.8843637741 +gdb_19015,CC1OC2C3OC2C13,4.88983,1.90789,1.71807,1.6373,63.24,-0.2353,0.0693,0.3046,789.3548,0.131039,-383.672461,-383.666244,-383.6653,-383.702597,24.935,-1543.9777368831,-1554.297122388,-1563.1876699,-1435.875506435 +gdb_106366,COC12CC(C1)C(C)=C2,3.32221,1.22072,1.08215,1.2388,84.6,-0.2168,0.0212,0.2381,1226.5642,0.182084,-387.056236,-387.047489,-387.046544,-387.089401,33.926,-2016.9425653451,-2030.118371818,-2041.972644337,-1875.128041381 +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_61342,CC(CC(=O)C#N)C#N,3.44822,0.83295,0.72973,1.7247,71.39,-0.3162,-0.1056,0.2106,1479.0288,0.110406,-416.844443,-416.83495,-416.834006,-416.879874,32.33,-1587.5174488481,-1594.892562125,-1603.189486123,-1486.621531756 +gdb_123032,COCCCC1CC1C,5.01869,0.5102,0.48802,1.0205,91.37,-0.2493,0.0898,0.3391,2352.7809,0.227121,-389.473177,-389.461958,-389.461014,-389.510843,39.702,-2277.8915554861,-2293.0703706871,-2307.297254735,-2112.1595259871 +gdb_30626,COC(=O)c1c[nH]cn1,4.7061,1.05964,0.86962,3.5474,70.22,-0.2402,-0.0143,0.2259,1269.4931,0.114113,-454.014868,-454.006784,-454.005839,-454.048282,28.543,-1557.7848174101,-1566.043463359,-1574.339759848,-1455.367190993 +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_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_96335,CC1COCOC(C)C1,2.15971,1.4625,0.95421,0.9815,82.46,-0.2446,0.0874,0.332,1314.9989,0.206262,-425.439898,-425.430562,-425.429618,-425.473492,35.99,-2120.6754506261,-2135.258132277,-2148.299024315,-1965.503142579 +gdb_85060,CC1OC(=N)C(O)C1O,2.37711,1.59596,1.21834,0.819,68.73,-0.2658,0.0061,0.2719,1066.6038,0.147713,-476.239886,-476.231041,-476.230097,-476.273268,33.412,-1710.5713362391,-1721.018106071,-1731.094018084,-1588.129270123 +gdb_37295,C1CN2C1C1C3NC3C21,3.11263,1.78999,1.69015,2.6068,77.46,-0.1958,0.0658,0.2615,901.2484,0.16232,-381.946537,-381.940051,-381.939107,-381.97699,27.765,-1787.572965629,-1800.389836954,-1811.058744972,-1657.067408863 +gdb_43613,C1C(=O)OC1(C#N)C#N,2.43326,1.45914,1.05938,2.8557,61.18,-0.3263,-0.0681,0.2581,1060.339,0.064639,-451.569056,-451.561389,-451.560445,-451.601787,26.95,-1278.7190149301,-1283.6851211561,-1289.6100611341,-1202.61472341 +gdb_46544,C1CC2(C1)CCC(=O)N2,3.82578,1.12257,1.0306,3.854,79.52,-0.2358,0.0356,0.2714,1223.1791,0.173124,-403.195105,-403.18709,-403.186146,-403.227795,31.608,-1955.4799413221,-1968.2259041301,-1979.487808153,-1819.7447245501 +gdb_71830,CC12OC3C=CC1(C)C23,2.45118,2.08755,1.38687,1.5321,80.16,-0.2161,0.0048,0.2209,983.7315,0.158605,-385.856991,-385.849043,-385.848098,-385.888806,31.92,-1892.257154554,-1904.15723523,-1914.825515739,-1762.966455212 +gdb_68877,CC12CC1(C)C1CCC21,2.24531,1.74072,1.35051,0.2051,89.39,-0.2362,0.0862,0.3225,1105.6091,0.20614,-351.129752,-351.120951,-351.120007,-351.162565,35.123,-2199.407749838,-2214.3274038221,-2227.36829586,-2044.257404606 +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_73147,CC12CCN1CC21CO1,2.61755,1.58277,1.38277,2.2932,78.21,-0.2166,0.0686,0.2852,1044.2361,0.17028,-403.085392,-403.077039,-403.076095,-403.11842,32.385,-1886.6340464051,-1899.1679111711,-1910.429815194,-1751.1109276751 +gdb_27755,Cc1cc(n2c1CC2)O,2.23349,1.78386,1.016,0.7815,81.43,-0.173,0.0588,0.2318,1162.5097,0.148183,-401.950916,-401.942321,-401.941377,-401.984213,31.894,-1802.591766035,-1813.1966681351,-1823.272580148,-1680.6084089981 +gdb_129504,c1nn(c(=O)o1)C(=O)N,3.00838,1.64906,1.06518,5.7454,57.31,-0.2671,-0.0268,0.2403,1004.616,0.077944,-506.010745,-506.002991,-506.002047,-506.043901,27.137,-1270.26019361,-1276.059004279,-1282.576940262,-1187.172981938 +gdb_70583,CC12OC1COC1CC21,2.59333,1.84381,1.326,2.5417,74.57,-0.2502,0.0848,0.335,1009.3939,0.159728,-422.999374,-422.991708,-422.990764,-423.031034,30.83,-1844.927915738,-1857.004326443,-1867.673234461,-1715.2839288291 +gdb_63179,CC1(C)C2CCCCC12,2.70704,1.2647,1.16781,0.1422,92.33,-0.2471,0.0773,0.3243,1255.1957,0.230905,-352.37048,-352.361258,-352.360314,-352.403634,36.958,-2350.124116476,-2366.5566946591,-2380.783578707,-2181.8167900411 +gdb_76944,CC1C(C=O)C1(O)C=O,2.28182,1.20249,0.97351,3.0791,73.53,-0.2507,-0.0564,0.1943,1251.6989,0.132411,-458.970501,-458.960999,-458.960055,-459.00511,33.9,-1690.4766155321,-1699.623186716,-1709.1061027241,-1575.798090764 +gdb_54944,CC(=O)C1CC1(C)C#C,2.94152,1.06485,0.96043,2.0789,84.85,-0.243,-0.0236,0.2194,1314.786,0.155607,-385.874536,-385.864554,-385.86361,-385.909346,36.783,-1903.266799959,-1913.890527329,-1924.559435347,-1775.855490072 +gdb_132141,c1c(=O)oc(c(n1)F)O,3.13942,1.47044,1.0014,2.0755,60.88,-0.2345,-0.0872,0.1473,1028.5983,0.064291,-533.824229,-533.817196,-533.816251,-533.855893,26.197,-1217.535004903,-1222.898324326,-1228.822636795,-1140.6444446061 +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_127970,CN=C1OC=NOC1=N,2.76312,1.58459,1.01334,2.9886,70.95,-0.2666,-0.0552,0.2113,1100.2803,0.099662,-469.964681,-469.956418,-469.955474,-469.998954,28.661,-1377.687851883,-1384.944993468,-1392.648921461,-1282.186629664 +gdb_90919,CC1OC2C3CC12OC3,3.4698,1.48995,1.42876,2.2643,75.99,-0.2286,0.0555,0.2841,1003.0844,0.159676,-422.913073,-422.905824,-422.90488,-422.944269,29.927,-1790.7732615291,-1803.1113434871,-1813.780251505,-1660.8381104441 +gdb_112063,CNC1C=CCC1C#N,2.13911,1.52263,1.02476,4.0755,81.33,-0.2269,0.0034,0.2302,1212.608,0.160589,-382.083577,-382.074738,-382.073794,-382.117433,32.641,-1873.566798989,-1884.9071416371,-1895.576049655,-1745.19665535 +gdb_3620,C1OC2C3OC1C23,4.75686,3.8272,3.02601,2.1074,51.73,-0.2181,0.074,0.2921,507.0227,0.10356,-344.39515,-344.390394,-344.38945,-344.423409,19.179,-1274.153259446,-1282.723149859,-1289.835336865,-1187.371274782 +gdb_88184,CC1NC11CCCC=C1,3.32182,1.16933,1.01379,1.2006,90.52,-0.2199,0.0188,0.2387,1282.2915,0.196175,-367.216916,-367.208308,-367.207364,-367.249943,34.018,-2105.49977297,-2119.651355938,-2132.099251971,-1956.861088631 +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_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_24791,N=C1C=C(OC=N1)C#N,3.8756,1.23783,0.93818,2.5683,73.29,-0.2661,-0.0871,0.179,1125.1136,0.079481,-431.698997,-431.691996,-431.691052,-431.730888,25.48,-1347.9872234041,-1354.259803368,-1360.777739351,-1264.618260191 +gdb_22086,CC1(O)CCC(C1)=NO,3.52392,0.99099,0.94099,1.1093,78.15,-0.2394,0.0108,0.2502,1319.5406,0.169454,-440.266455,-440.25713,-440.256186,-440.300159,36.089,-1863.5768557091,-1875.5001542181,-1886.762058241,-1728.2219093911 +gdb_11162,N=C1CC(CO1)C#N,3.86961,1.57237,1.41265,4.2676,62.79,-0.2755,0.0012,0.2767,893.2892,0.109047,-378.754559,-378.747606,-378.746662,-378.786247,25.224,-1434.96248084,-1443.0422867241,-1450.746842226,-1340.844915966 +gdb_60101,CC(C)CC12CC1CC2,3.40259,0.9167,0.86341,0.2443,93.11,-0.2407,0.0806,0.3213,1522.1298,0.228664,-352.340062,-352.330206,-352.329262,-352.374864,38.025,-2331.036547714,-2347.0712851911,-2361.298169239,-2163.7633561111 +gdb_19624,C1NC11C2C3C1CN23,4.80091,2.00556,1.8587,2.757,67.68,-0.2332,0.0743,0.3076,757.6332,0.132633,-342.677785,-342.671859,-342.670915,-342.707506,24.35,-1523.119337723,-1533.621328347,-1542.511875859,-1414.652524546 +gdb_84121,CC1C=C(C)C2OCC12,2.3274,1.65792,1.12432,1.6776,84.06,-0.2352,0.0187,0.2539,1163.2993,0.183268,-387.092523,-387.083928,-387.082984,-387.125543,33.058,-2039.7129844281,-2052.9841722691,-2064.839072297,-1897.8074716591 +gdb_43965,O=C1NC23CC12C=CC3,3.26138,1.61663,1.45412,3.8034,73.43,-0.238,0.0007,0.2387,932.2719,0.1264,-400.737195,-400.730492,-400.729548,-400.768008,27.374,-1668.82253496,-1678.8375786,-1687.727498603,-1558.651407339 +gdb_26856,Cc1c(ccc(=O)[nH]1)N,2.98148,1.38562,0.95409,4.9679,81.79,-0.1896,-0.0319,0.1577,1189.2148,0.137581,-418.082125,-418.073609,-418.072665,-418.11516,32.089,-1736.3224230721,-1746.08771813,-1755.570634138,-1620.5520326441 +gdb_31952,CCc1ccc([nH]1)OC,4.39146,0.88213,0.77578,1.0333,84.82,-0.1734,0.0593,0.2327,1532.8548,0.17094,-403.182736,-403.173146,-403.172202,-403.217685,34.956,-1947.718282501,-1959.475918634,-1970.737822657,-1813.4006085601 +gdb_98163,CC(C)(C#N)C(=O)NC,2.14329,1.36268,1.02342,0.8966,77.48,-0.2626,0.0165,0.2792,1252.7977,0.157171,-419.265489,-419.254819,-419.253875,-419.3018,37.295,-1851.042363434,-1861.233109594,-1871.902017612,-1723.956730718 +gdb_22831,ON=C1COCCC1O,2.22599,1.53594,0.96651,1.0443,71.75,-0.252,-0.0061,0.2458,1191.4053,0.14778,-476.180574,-476.172005,-476.171061,-476.213677,32.602,-1673.352522431,-1683.972484747,-1694.04839676,-1550.735381304 +gdb_132870,c1c(coc(=O)c1N)F,3.19126,1.36679,0.95747,3.0154,67.08,-0.2077,-0.0477,0.16,1094.2014,0.089123,-497.900601,-497.893259,-497.892314,-497.932294,28.378,-1401.7923551,-1408.7395072391,-1415.849811718,-1311.805054464 +gdb_54396,CC(=O)C12CC(O1)C=C2,3.34072,1.43609,1.2364,2.1167,72.39,-0.2424,-0.0248,0.2176,1041.3897,0.134474,-421.794512,-421.786529,-421.785585,-421.827673,30.324,-1716.7177868941,-1726.818171758,-1736.3010877661,-1601.3866527661 +gdb_27523,Cc1cc(c[nH]1)C2CC2,5.2651,0.89365,0.81739,1.7624,88.46,-0.1853,0.0458,0.2312,1466.8237,0.171916,-366.043605,-366.034663,-366.033719,-366.078744,33.501,-1997.0881805851,-2009.2530700591,-2020.514974082,-1863.145757026 +gdb_43720,O=C1CC2(O1)C1CCC21,4.99975,1.06958,1.02965,4.3073,72.74,-0.2674,0.0108,0.2782,1176.9752,0.136303,-421.817792,-421.810441,-421.809497,-421.849743,28.685,-1731.3261964141,-1741.8231669661,-1751.3060829741,-1615.235776396 +gdb_26950,CC1=C(N=CO1)C1CO1,3.10692,1.39507,1.03111,1.2846,71.36,-0.2313,0.0013,0.2326,1123.4603,0.124667,-437.899496,-437.891597,-437.890653,-437.93254,28.737,-1633.992020406,-1643.255935773,-1652.145855776,-1524.964841692 +gdb_52993,CC#CC12CC1CC2C,3.00781,0.94798,0.83325,0.2626,94.78,-0.2162,0.0475,0.2638,1513.9168,0.18129,-349.914055,-349.904248,-349.903303,-349.95055,35.856,-2064.3985609791,-2076.9098354211,-2088.76410794,-1924.9296656571 +gdb_21200,CNc1ncn(n1)C,6.7668,1.31733,1.12543,1.9283,68.95,-0.1972,0.0223,0.2195,1058.0209,0.132545,-376.126867,-376.118825,-376.117881,-376.159596,28.028,-1507.371371859,-1516.544298421,-1525.434845933,-1400.175891916 +gdb_12880,CC12OCCC1C2O,2.58764,2.37176,1.79702,1.8781,66.9,-0.2334,0.0774,0.3108,838.0361,0.154254,-384.92912,-384.921582,-384.920638,-384.960478,29.321,-1704.6909494001,-1715.958501004,-1726.035040526,-1583.984573178 +gdb_43646,N=C1OC(CC#N)C=C1,3.65816,1.07304,0.8696,4.6816,74.46,-0.264,-0.0494,0.2145,1260.5585,0.113616,-416.844473,-416.836672,-416.835727,-416.87758,28.552,-1587.536274118,-1595.973132623,-1604.269429112,-1485.18202611 +gdb_29896,CN1C=NC(=O)OC1=N,3.35423,1.49403,1.04034,5.1981,68.1,-0.2682,-0.0589,0.2093,1066.2587,0.102236,-470.068671,-470.060965,-470.060021,-470.101418,27.707,-1442.942512793,-1450.549176891,-1458.253104884,-1346.48371184 +gdb_88650,CN1CC1C1CC(=O)O1,4.60894,0.90212,0.81572,3.8397,73.53,-0.2417,0.0089,0.2505,1396.2988,0.146954,-439.074839,-439.066284,-439.065339,-439.108856,31.337,-1743.6787110791,-1754.3080860301,-1764.383370534,-1621.8911368501 +gdb_85967,NC(=O)C1(O)CC(O)C1,2.55383,1.51498,1.12101,4.593,68.17,-0.2395,0.0186,0.2581,1097.0135,0.146693,-476.248128,-476.239078,-476.238134,-476.28196,34.712,-1715.7432654171,-1726.061395904,-1736.137307917,-1593.583578351 +gdb_108409,CCC12OCC1C2C=O,2.14901,1.38795,1.03277,3.5391,77.22,-0.2328,-0.0198,0.213,1230.3834,0.157538,-422.997079,-422.988072,-422.987128,-423.031271,32.941,-1843.4877825831,-1854.722703719,-1865.391611737,-1715.432648462 +gdb_37832,C1CC23NC4C2OC34C1,2.91254,1.91408,1.66762,1.9087,74.24,-0.2231,0.0554,0.2785,888.1686,0.149393,-401.826403,-401.819784,-401.81884,-401.857133,27.69,-1724.4587379181,-1736.3035978021,-1746.379509815,-1600.864565278 +gdb_131806,c1c(nno1)CCCO,6.16294,0.65204,0.59618,4.0462,70.21,-0.2674,-0.0357,0.2318,1756.8348,0.134985,-455.117126,-455.108176,-455.107232,-455.15258,31.079,-1621.6100128181,-1631.1023414611,-1640.5852574691,-1507.101542989 +gdb_35720,N#CC1COC1C1CN1,2.46249,1.50118,1.09822,4.3872,72.06,-0.2522,0.0136,0.2658,1111.2273,0.136964,-417.965647,-417.957332,-417.956387,-417.999865,29.731,-1663.23142977,-1673.122854137,-1682.605142636,-1548.203382489 +gdb_21097,Cc1c(n(nn1)C)O,3.55799,2.02489,1.31175,4.331,64.28,-0.2222,0.0179,0.2402,906.1152,0.11829,-395.984337,-395.975915,-395.974971,-396.018124,28.67,-1430.203452584,-1438.249372982,-1446.546924489,-1330.409441296 +gdb_43983,O=C1CC23CC12OCC3,2.70469,1.75999,1.52244,3.9881,71.97,-0.2318,-0.0126,0.2192,933.3151,0.136871,-421.799326,-421.792197,-421.791253,-421.830924,28.341,-1719.7386152201,-1730.37489277,-1739.857808778,-1603.4266845251 +gdb_38122,C1CC23CC1C=CC2N3,2.40029,2.20466,1.56661,1.8489,82.36,-0.2259,0.0043,0.2302,928.6313,0.175542,-365.982944,-365.976319,-365.975375,-366.013371,28.909,-1959.022857136,-1972.6416849631,-1983.903588986,-1822.1236111691 +gdb_27409,Cc1cc(=O)cccn1,2.43559,1.61874,0.97828,2.8397,84.3,-0.2458,-0.0935,0.1522,1158.9481,0.125169,-400.788666,-400.780707,-400.779763,-400.822104,29.274,-1701.121050699,-1710.347943035,-1719.237863038,-1592.5971342031 +gdb_16139,O=CC12OC1CC=C2,4.27671,1.80598,1.47219,2.929,63.38,-0.2592,-0.0405,0.2187,837.8161,0.106761,-382.536006,-382.529414,-382.528469,-382.566803,24.898,-1458.693616202,-1467.000580344,-1474.704508337,-1364.377130975 +gdb_18061,C#CCN1C2CCC12,4.82684,1.38241,1.31295,1.4482,73.69,-0.2384,0.0485,0.287,983.5144,0.141713,-326.635206,-326.62771,-326.626766,-326.667391,28.666,-1645.004803356,-1655.410785103,-1664.89432862,-1531.706798388 +gdb_95207,CC1CCC2NC2C1O,2.46214,1.61275,1.16356,2.7942,80.86,-0.2469,0.0634,0.3102,1136.4993,0.196936,-404.346259,-404.33788,-404.336935,-404.378827,33.865,-2049.987816794,-2064.282471814,-2076.729740338,-1900.8050821521 +gdb_71264,CC12CC3C(OC1=N)C23,2.53572,2.0768,1.45319,2.8492,75.62,-0.2448,0.0275,0.2724,939.2337,0.149306,-401.939152,-401.931949,-401.931005,-401.970384,29.344,-1795.209750159,-1806.688144787,-1816.7640568,-1671.9305870371 +gdb_108433,CCC12COC1CC2=O,2.27372,1.62768,1.18203,1.9279,75.24,-0.2436,-0.0282,0.2155,1111.0577,0.157982,-423.014332,-423.005624,-423.00468,-423.047955,32.347,-1854.3141953601,-1865.736741687,-1876.405649705,-1725.902008618 +gdb_78235,CC1C2C(O)CC(C)N12,2.24394,1.54746,1.28839,1.9922,81.36,-0.217,0.0659,0.283,1128.1403,0.19477,-404.328071,-404.318922,-404.317978,-404.361326,35.63,-2038.5746831021,-2052.386156192,-2064.834052225,-1889.823047143 +gdb_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_111842,CC12CCCC1C2CO,2.15111,1.37588,1.09149,1.8972,85.01,-0.249,0.0674,0.3165,1256.5568,0.20692,-388.291197,-388.281767,-388.280823,-388.325357,36.039,-2164.0400875801,-2178.5644108941,-2191.605302932,-2009.4789732991 +gdb_87953,CC1CC11CCC(C)=C1,3.6082,0.99971,0.90876,0.2194,95.13,-0.2074,0.0349,0.2423,1429.8056,0.205618,-351.17186,-351.162371,-351.161427,-351.206026,36.369,-2225.83089881,-2240.3188266021,-2253.35971864,-2071.5295732551 +gdb_22832,ON=C1CCOCC1O,2.2665,1.51181,0.97539,2.2178,71.49,-0.243,-0.0029,0.2401,1183.198,0.14804,-476.183804,-476.175297,-476.174353,-476.216799,32.513,-1675.3793765011,-1686.038244375,-1696.114156388,-1552.694464402 +gdb_39863,C1OC11C2CN3C2CC13,3.19103,1.86123,1.53316,2.3406,74.44,-0.2293,0.0804,0.3096,902.808,0.150146,-401.866169,-401.859815,-401.85887,-401.89657,26.93,-1749.4122608121,-1761.4234105811,-1771.498695085,-1625.6116377111 +gdb_3242,C(C1CN1)N1CC1,7.50121,1.51878,1.38594,2.2583,64.89,-0.2374,0.0691,0.3065,896.8256,0.14929,-305.831035,-305.823995,-305.823051,-305.862478,25.799,-1522.790523007,-1533.48139384,-1542.965564866,-1411.1604369611 +gdb_86857,OC1CC(NC1=O)C#C,3.03745,1.20521,1.00506,3.3785,70.8,-0.2548,0.016,0.2708,1175.6579,0.1242,-437.890529,-437.882082,-437.881138,-437.923857,31.766,-1628.3651472031,-1637.2851876381,-1646.1751076411,-1519.516181045 +gdb_36640,C#CCOC1C2CC1C2,5.70544,0.79944,0.78177,1.1952,83.03,-0.2538,0.0343,0.2881,1498.7245,0.158389,-385.787379,-385.778954,-385.77801,-385.82138,31.884,-1848.574998046,-1860.175756929,-1870.844664947,-1720.656033378 +gdb_50213,O=CC1OC2C3CC1C23,3.54005,1.48377,1.37474,3.7456,71.18,-0.2397,-0.0248,0.2149,969.6096,0.136722,-421.794878,-421.787902,-421.786957,-421.82655,27.354,-1716.947455188,-1727.679741615,-1737.162030114,-1600.681960159 +gdb_85475,CC1OC(=N)CC1C#N,3.18665,1.22127,0.97799,2.2753,74.14,-0.2748,0.0054,0.2803,1187.902,0.136822,-418.05055,-418.042157,-418.041213,-418.083834,31.04,-1716.508826397,-1726.351305062,-1735.8342210701,-1600.8946857101 +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_120151,COCC1C2CC(O)C12,2.89794,1.02626,0.91883,1.59,79.61,-0.2426,0.0704,0.3131,1383.3093,0.181805,-424.175654,-424.166252,-424.165308,-424.210561,34.704,-1955.2025823441,-1967.9667429131,-1979.821642941,-1814.2251553861 +gdb_3236,OC12CC1C1NC21,5.26706,2.70909,2.3506,1.0454,56.37,-0.2087,0.073,0.2817,602.8075,0.113516,-324.475651,-324.469832,-324.468888,-324.504724,23.626,-1312.3974229601,-1321.18882405,-1328.894007061,-1219.388666489 +gdb_85668,CC1(O)C(O)CC1C#N,2.52456,1.26629,1.09962,3.7521,72.79,-0.2743,0.0292,0.3035,1161.8776,0.145503,-439.090999,-439.081412,-439.080468,-439.124999,35.485,-1753.8192565191,-1763.801042182,-1773.876954195,-1632.021014637 +gdb_83651,CN1C2COC2C11CC1,2.55519,1.70343,1.20258,2.0703,79.81,-0.2048,0.0728,0.2775,1086.6412,0.170514,-403.074154,-403.065909,-403.064964,-403.106877,32.064,-1879.582100263,-1892.183736001,-1903.445012515,-1743.867591288 +gdb_68764,CC12CCC(=O)C1(C)O2,2.43206,1.72331,1.19296,3.0167,75.53,-0.2351,-0.0236,0.2115,1083.7834,0.157493,-423.059266,-423.050301,-423.049357,-423.092615,33.741,-1882.5106847661,-1893.7719612801,-1904.440869298,-1753.9265605581 +gdb_45302,N=C1CC2N=COC2O1,3.48798,1.53807,1.30048,2.4682,65.47,-0.2688,0.0009,0.2697,958.4723,0.115732,-453.98554,-453.978914,-453.977969,-454.017145,25.392,-1539.381233458,-1548.554787529,-1556.851084018,-1435.82844326 +gdb_98301,COC(=O)C(C)C1CC1,2.44966,1.14825,0.89288,1.6242,79.51,-0.2599,0.0185,0.2784,1393.3187,0.180704,-424.252281,-424.241974,-424.24103,-424.288619,36.388,-2003.286714487,-2015.4829794111,-2027.3378794391,-1863.207252908 +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_101765,CC(C[NH3+])OCC([O-])=O,2.42602,1.11433,0.83013,6.1998,72.58,-0.2377,0.0336,0.2713,1404.4832,0.169763,-477.451198,-477.441226,-477.440282,-477.486518,36.162,-1842.8288981331,-1854.34557081,-1865.6074748331,-1708.2319826871 +gdb_119821,COCC1=NCC(=O)O1,3.49684,1.0368,0.93104,2.5161,66.42,-0.2708,-0.0302,0.2406,1275.6858,0.123429,-475.057591,-475.049007,-475.048063,-475.092406,29.827,-1596.5222029981,-1605.355647191,-1614.245567194,-1488.350319051 +gdb_6624,CC#CCCC(=O)C,7.06988,0.69087,0.63923,2.7098,77.78,-0.2376,-0.0122,0.2254,1742.7302,0.149852,-347.810824,-347.800487,-347.799543,-347.849029,33.855,-1767.1349974991,-1776.646778921,-1786.723318443,-1650.981199072 +gdb_100780,CCC(C)C(O)C1CC1,3.04939,0.90344,0.74359,1.4371,89.26,-0.2568,0.0757,0.3325,1634.235,0.226963,-389.483609,-389.472524,-389.47158,-389.520009,41.047,-2284.4377293741,-2299.7006307811,-2313.927514829,-2117.9112734811 +gdb_21819,C(=O)n1c(=O)[nH]nn1,3.8241,2.07244,1.34405,3.0687,50.97,-0.2861,-0.0755,0.2106,795.4999,0.061061,-446.785626,-446.779307,-446.778362,-446.816433,21.959,-1020.915727406,-1025.837280493,-1031.169224466,-952.115013137 +gdb_105533,CCC1(COC1)N2CC2,2.34608,1.43754,1.09116,1.5294,81.62,-0.2322,0.0733,0.3054,1217.2574,0.193451,-404.290609,-404.281212,-404.280268,-404.325721,34.972,-2015.0669409441,-2028.722791802,-2041.170687835,-1867.480589198 +gdb_69059,OC12CC1(CC2)OC=N,3.34651,1.06261,0.9409,3.253,75.29,-0.2345,0.0188,0.2534,1284.4878,0.145846,-439.041266,-439.032194,-439.03125,-439.075766,33.032,-1722.6113514221,-1732.91630422,-1742.992216233,-1601.12686404 +gdb_90011,CC1CC2(COC2=N)N1,2.96546,1.37169,1.10988,1.3473,76.54,-0.2337,0.0155,0.2491,1143.2281,0.160235,-419.188337,-419.179985,-419.179041,-419.221329,31.939,-1802.6287890661,-1814.2741010881,-1824.943009106,-1673.4604539791 +gdb_2305,CC#CC1NC1C,5.69991,1.38633,1.21105,1.2623,70.74,-0.2317,0.0455,0.2773,1016.8428,0.135527,-288.594527,-288.586261,-288.585317,-288.628359,28.373,-1523.3264156931,-1532.360035257,-1541.251210278,-1420.189036453 +gdb_18163,CCC1OC2C(C)C12,3.29993,1.56924,1.37265,1.5292,74.57,-0.2309,0.0769,0.3078,1022.1971,0.176616,-348.966472,-348.958178,-348.957234,-348.999122,31.391,-1864.462898417,-1877.033786214,-1888.296317746,-1731.452325723 +gdb_114747,COC1CC2NC2C1O,2.38383,1.56676,1.19336,2.5813,74.6,-0.2276,0.0702,0.2977,1117.9751,0.171835,-440.253013,-440.244386,-440.243442,-440.286264,32.988,-1855.1418797311,-1867.503179522,-1878.765083545,-1719.502671836 +gdb_117498,CC#CC(CCO)C#C,2.2712,0.78922,0.60928,0.7874,86.73,-0.2475,0.0399,0.2874,1833.0275,0.155135,-385.822813,-385.811494,-385.81055,-385.861455,38.491,-1870.8101519521,-1880.5948997891,-1891.263807807,-1745.8034565531 +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_62494,CC1(C(C1(C)C)C#N)C,1.98683,1.42135,1.16521,4.3963,87.89,-0.2723,0.0348,0.3071,1229.8864,0.191285,-367.236042,-367.225251,-367.224307,-367.271072,39.71,-2117.501510104,-2130.2832409251,-2142.731136958,-1970.1197262921 +gdb_77588,CC1C2(CC2)C2OC12C,2.70574,1.40626,1.19757,1.7791,83.15,-0.2411,0.0906,0.3316,1160.0131,0.180699,-387.048711,-387.039685,-387.038741,-387.08187,35.07,-2012.2205601201,-2025.2212915821,-2037.07619161,-1870.4022711021 +gdb_36581,C#CCCC1(CC1)C#C,2.88411,0.91486,0.76107,0.976,88.35,-0.2447,0.046,0.2907,1514.2139,0.156187,-348.677757,-348.667966,-348.667022,-348.712699,36.672,-1916.462059211,-1927.2062683091,-1937.875176327,-1789.389604184 +gdb_87270,CC1CC1(C=O)C(N)=O,2.08907,1.55318,1.04356,2.0017,74.6,-0.2508,-0.0347,0.2162,1180.6028,0.146503,-439.131509,-439.122266,-439.121322,-439.165492,34.324,-1779.2396461091,-1789.4372948681,-1799.5132068811,-1657.430736574 +gdb_10441,C#CCC1(CC1)C#N,2.86148,1.70744,1.26554,4.1087,70.79,-0.2746,0.0259,0.3005,974.744,0.117536,-325.494011,-325.485925,-325.484981,-325.526723,29.554,-1556.746290015,-1565.0049359641,-1573.302487471,-1457.1499440621 +gdb_100613,CCN(C)C(=NC)C#N,2.19546,1.28454,0.90351,3.0668,86.65,-0.2262,-0.035,0.1911,1362.3033,0.168778,-399.340972,-399.330013,-399.329069,-399.377716,37.467,-1886.137686786,-1897.035635589,-1908.297539612,-1752.586201334 +gdb_23372,CC(=N[O-])C(O)C1C[NH2+]1,3.5982,0.9359,0.881,13.6689,82.68,-0.1073,-0.0078,0.0995,1363.9994,0.156031,-456.184464,-456.174779,-456.173834,-456.219428,35.581,-1663.522593946,-1674.330808962,-1684.999089471,-1535.335682935 +gdb_52149,O=CNCC1C2CC1C2,4.79185,0.78428,0.77501,3.74,81.88,-0.2491,0.0337,0.2828,1528.1403,0.172613,-403.119283,-403.110898,-403.109954,-403.153948,31.358,-1907.900953924,-1920.414738402,-1931.676642425,-1773.4050674271 +gdb_105924,CCC12C3C4OC1C4N23,3.69829,1.43823,1.34002,0.3314,73.23,-0.2425,0.0608,0.3034,1019.6268,0.148305,-401.855439,-401.848266,-401.847322,-401.887257,28.397,-1742.6790892421,-1754.1763091401,-1764.252221153,-1619.767646394 +gdb_44492,O=C1OC2C3CC2C1O3,3.96008,1.66287,1.53438,4.7953,63.66,-0.2529,-0.0013,0.2515,863.7426,0.115599,-457.775232,-457.769437,-457.768493,-457.805309,24.091,-1568.2861805251,-1577.9818220841,-1586.278746082,-1464.1347467411 +gdb_95445,[NH3+]C1CCC=C1C([O-])=O,2.58673,1.43271,0.95672,6.5076,75.02,-0.2474,-0.0316,0.2158,1199.9229,0.149921,-439.14,-439.131866,-439.130922,-439.172903,31.065,-1784.5678250281,-1795.4613812681,-1805.5372932811,-1662.0812057731 +gdb_28337,Cc1ccc([nH]c1=O)C,3.1348,1.33961,0.94952,3.9721,85.43,-0.205,-0.0275,0.1775,1234.4436,0.148634,-402.042954,-402.034355,-402.033411,-402.076069,32.251,-1860.3464393771,-1870.9488314411,-1881.024743454,-1738.2488757021 +gdb_100982,COC(C)C1(C)NC1C,2.071,1.24082,1.11933,1.3114,86.32,-0.2382,0.0751,0.3133,1324.3999,0.214615,-405.520143,-405.508987,-405.508043,-405.55621,40.712,-2158.7589718361,-2173.088139851,-2186.722027894,-1998.4009294131 +gdb_61051,CC(C=O)C1COC1C,2.28875,1.28816,0.91219,2.4167,78.7,-0.2487,-0.0291,0.2196,1316.16,0.18014,-424.220402,-424.210387,-424.209443,-424.256152,35.715,-1983.282355076,-1995.6618526281,-2007.5167526561,-1842.833918205 +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_16838,CC1CC(O)C2OC12,3.63319,1.7725,1.42131,1.8764,66.37,-0.2515,0.0777,0.3292,920.3496,0.154437,-384.935763,-384.928225,-384.92728,-384.967424,29.137,-1708.8594916871,-1720.127043291,-1730.202955304,-1588.343250692 +gdb_113290,OCC1NC1(C=O)C#N,2.67576,1.07874,0.86895,4.1356,68.42,-0.2814,-0.0578,0.2237,1296.3273,0.110932,-453.923116,-453.913984,-453.91304,-453.957821,31.766,-1500.209611642,-1507.810628159,-1516.107552157,-1398.602099344 +gdb_45891,O=C1NC=NCC2OC12,2.40119,1.9854,1.18073,2.5096,66.79,-0.2584,-0.0366,0.2217,982.2632,0.114801,-453.950919,-453.943786,-453.942842,-453.982811,27.04,-1517.656244369,-1526.511651377,-1534.808575375,-1414.283549254 +gdb_27887,Cc1cc(cc(n1)O)O,1.95773,1.78034,0.93781,0.8258,75.94,-0.2284,-0.0044,0.2241,1192.7883,0.125257,-437.972151,-437.964117,-437.963173,-438.00477,30.805,-1679.5836868011,-1688.762888453,-1697.652808456,-1570.2898167621 +gdb_64936,C1CC1C#CC2(CC2)O,4.25622,0.70089,0.65818,1.843,88.61,-0.2275,0.0381,0.2656,1758.7067,0.157805,-385.830917,-385.821529,-385.820585,-385.866595,34.779,-1875.895484888,-1886.8919526041,-1897.560860622,-1749.028852813 +gdb_73069,OC12CNC1C2NC=O,2.60725,1.43401,1.15905,2.9392,68.91,-0.2298,0.0244,0.2542,1085.3405,0.136284,-455.10866,-455.1002,-455.099256,-455.142502,31.423,-1616.297521624,-1626.097329677,-1635.580245685,-1500.777507287 +gdb_85367,OC1CC(=O)C=CC1O,3.01421,1.3467,1.09529,2.2838,70.97,-0.2426,-0.0533,0.1893,1102.5627,0.136063,-458.991293,-458.983011,-458.982067,-459.024064,31.706,-1703.5237826601,-1713.435914824,-1722.918830832,-1587.69189635 +gdb_28709,Cc1cnc(o1)CC=O,3.78683,0.95683,0.81407,2.6265,73.71,-0.2356,-0.0333,0.2023,1385.56,0.123092,-437.937861,-437.929155,-437.928211,-437.973098,30.054,-1658.0664031911,-1666.823918795,-1675.713838798,-1550.415351714 +gdb_6893,CCC1C(C)C1(C)O,2.68793,1.41751,1.23982,1.3739,78.69,-0.2377,0.0751,0.3128,1147.4417,0.197632,-350.200372,-350.1903,-350.189355,-350.234609,37.277,-2010.8946336031,-2024.126915886,-2036.574811919,-1865.50895592 +gdb_91466,CC1CC2CC1(N2)C#N,2.52855,1.67011,1.23321,4.1391,79.69,-0.2523,0.0122,0.2645,1057.8732,0.161692,-382.065078,-382.05724,-382.056296,-382.097148,31.045,-1861.9585099981,-1873.9269891551,-1884.595897173,-1732.4676352851 +gdb_55035,NC(=O)C1NC1C1CO1,3.41992,1.03458,0.85222,3.6849,69.52,-0.2416,0.0154,0.257,1311.1931,0.135443,-455.113292,-455.1043,-455.103356,-455.148696,32.295,-1619.204143312,-1628.670116577,-1638.153032585,-1504.664298033 +gdb_63981,CC1(C)CC2OCCC12,2.85151,1.38775,1.22504,1.4772,84.08,-0.2402,0.074,0.3142,1155.1702,0.206798,-388.296936,-388.288302,-388.287358,-388.329683,34.729,-2167.6413617311,-2182.6651822091,-2195.706074247,-2012.193577233 +gdb_99521,CCC(C#N)C(C)(C)O,2.05579,1.32522,0.98438,3.1903,82.3,-0.2786,0.0282,0.3068,1327.3383,0.191289,-404.380178,-404.369265,-404.368321,-404.415629,40.345,-2071.272294565,-2083.976841779,-2096.424737812,-1923.8986683701 +gdb_29074,c1ccnc(c(=O)c1)O,2.68053,1.7432,1.05628,3.8742,79.19,-0.2344,-0.0738,0.1606,1045.8263,0.103071,-436.73262,-436.725505,-436.724561,-436.764932,26.907,-1529.618448436,-1537.597225371,-1545.301153364,-1433.502894906 +gdb_26814,c1c([nH]c(c1O)O)C#N,3.88468,1.08843,0.85133,5.0543,72.01,-0.2033,-0.0163,0.187,1228.2081,0.089671,-452.787835,-452.779571,-452.778626,-452.820593,30.213,-1415.662186527,-1422.030775368,-1429.141079847,-1326.203875978 +gdb_11218,O=CC1COC(=O)O1,4.84563,1.49981,1.32605,3.59,50.62,-0.284,-0.0621,0.2219,875.4769,0.083483,-455.66435,-455.657522,-455.656578,-455.696451,23.26,-1266.2215456861,-1272.602057198,-1279.1206206901,-1185.5822466231 +gdb_124790,CC(O)C1=NN(C)N=N1,4.22149,1.01475,0.9224,3.3646,71.13,-0.2707,-0.0277,0.243,1303.5955,0.13589,-451.317034,-451.307954,-451.30701,-451.352048,31.695,-1586.178972151,-1595.589097115,-1605.072013123,-1471.034208196 +gdb_85386,CC1CC(=O)NC(=O)N1,1.95356,1.75272,0.95221,4.0228,70.55,-0.2577,-0.0099,0.2477,1189.7023,0.138086,-455.245259,-455.237083,-455.236139,-455.278131,30.876,-1702.014623515,-1711.992644124,-1721.475560132,-1585.885925448 +gdb_89085,CC1NC1CNCC#N,4.04527,0.64594,0.59905,3.6692,81.04,-0.2481,0.0212,0.2693,1844.7966,0.170948,-399.30234,-399.292392,-399.291448,-399.338606,35.106,-1861.895759098,-1873.4281195,-1884.690023523,-1728.0443243441 +gdb_109577,CC1C(C)C(CO)C1C,2.40491,1.18723,0.9741,1.2284,88.1,-0.2588,0.0707,0.3295,1368.277,0.228027,-389.481632,-389.470973,-389.470029,-389.516581,40.425,-2283.1971440811,-2298.7273643221,-2312.95424837,-2115.760172629 +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_48297,O=CC(OCC#N)C#C,2.31058,1.06266,0.86954,4.2693,68.87,-0.2712,-0.0534,0.2177,1320.0203,0.096774,-436.642045,-436.632483,-436.631539,-436.678139,32.085,-1472.7818207611,-1479.225083173,-1486.929011166,-1379.039506269 +gdb_86683,OC1CC(C=O)C11CN1,2.1738,1.62195,1.38492,1.9411,72.45,-0.2469,-0.0447,0.2022,1031.8755,0.147089,-439.048576,-439.040074,-439.03913,-439.081963,31.807,-1727.1984422121,-1737.86107514,-1747.936987153,-1605.015537313 +gdb_48325,O=CC1(C=O)C2CN1C2,2.19671,1.93523,1.22331,3.1039,70.39,-0.255,-0.0716,0.1834,1007.0306,0.122595,-437.797907,-437.789934,-437.78899,-437.831008,29.126,-1570.2440086051,-1579.461488306,-1588.351408309,-1461.252597904 +gdb_84523,CC1C=CC2C(C#C)C12,2.19038,1.71313,1.39209,0.8305,85.85,-0.2225,0.014,0.2365,1045.4942,0.159206,-348.718788,-348.710515,-348.70957,-348.751163,32.849,-1942.2093809901,-1953.9061487501,-1964.574429259,-1813.5261103601 +gdb_91996,OC1CC2OC2C1C#N,2.85886,1.53211,1.26421,5.75,67.92,-0.2811,0.0298,0.311,1003.2292,0.12555,-437.889069,-437.881604,-437.880659,-437.92102,28.866,-1627.4489840631,-1636.985238336,-1645.87453083,-1517.735938012 +gdb_129278,N=C1ON=C2CCCN12,3.22683,1.64745,1.1201,4.5962,71.7,-0.2172,0.0078,0.225,1036.9978,0.127421,-434.074474,-434.067348,-434.066404,-434.106282,27.178,-1582.917180369,-1592.665532684,-1601.555452687,-1472.754210365 +gdb_103838,COC1(C)CC1C(C)C,2.45561,1.02237,0.96776,1.1141,90.03,-0.2438,0.0867,0.3304,1468.1664,0.225701,-389.481537,-389.47028,-389.469336,-389.517583,41.621,-2283.1375307261,-2298.2925005851,-2312.519384633,-2116.388936647 +gdb_68653,CC12CC(C1)(C2)OC=N,5.15331,0.88629,0.8671,3.7357,83.09,-0.2566,0.0224,0.279,1410.6387,0.170335,-403.106635,-403.097774,-403.09683,-403.141015,33.271,-1899.964220092,-1912.1793102861,-1923.441214309,-1765.2894935301 +gdb_71977,NC12CC3NC1(C#N)C23,2.83512,1.70896,1.24388,5.0871,74.42,-0.2289,0.012,0.2409,990.9542,0.126126,-396.861675,-396.854239,-396.853295,-396.893291,29.466,-1586.059745441,-1595.614197475,-1604.504117478,-1476.032317381 +gdb_60880,OC(C=O)C1(CO1)C#N,2.31055,1.37237,1.1598,4.0316,62.72,-0.2927,-0.0631,0.2296,1087.4332,0.09801,-473.804669,-473.795951,-473.795007,-473.83878,30.544,-1438.1539916141,-1445.126244113,-1452.830172106,-1342.911303103 +gdb_15742,N=C(OC=O)C1CC1,6.33647,1.04477,0.96738,4.5833,64.61,-0.2699,-0.0264,0.2435,1176.1961,0.117782,-399.814379,-399.806344,-399.8054,-399.848304,27.803,-1484.428387801,-1492.717781691,-1501.015333198,-1385.081162921 +gdb_25705,CC#CCc1cnco1,4.38353,0.79249,0.73967,2.083,78.65,-0.2396,0.003,0.2426,1552.5017,0.124213,-400.756842,-400.748014,-400.74707,-400.793032,30.125,-1681.1512042831,-1689.8327912981,-1698.722711301,-1574.3541925551 +gdb_12130,CC12OC1C1(C)OC21,4.32563,1.67622,1.64946,3.3599,64.46,-0.2432,0.0527,0.2959,867.9352,0.127477,-383.656991,-383.649461,-383.648517,-383.688288,28.799,-1534.2701726531,-1543.765638841,-1552.656186353,-1426.896480154 +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_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_98005,CCC(=O)C#CC#CC,7.36902,0.47917,0.45368,3.997,102.41,-0.248,-0.0666,0.1815,2397.523,0.132121,-384.673254,-384.662454,-384.661509,-384.712775,35.573,-1777.303153335,-1785.6364728551,-1795.118761354,-1666.219000119 +gdb_118879,CCOC1(C)CC2CC12,2.77668,1.15734,0.99757,1.0065,86.06,-0.2389,0.0894,0.3282,1339.3026,0.204382,-388.262666,-388.253093,-388.252149,-388.297018,36.765,-2146.1366283011,-2160.571217828,-2173.612109866,-1991.695995748 +gdb_57102,CC(C#N)N1CCCC1,2.68979,1.15172,1.03123,3.4001,82.62,-0.2311,0.0342,0.2653,1284.2443,0.18386,-383.29088,-383.281384,-383.28044,-383.328109,34.069,-2003.308677302,-2016.013852025,-2027.868752053,-1863.684159748 +gdb_12444,N=C1CC=CCCO1,3.29332,2.02868,1.37336,2.8638,70.98,-0.2488,0.0058,0.2546,903.154,0.144014,-363.871329,-363.864011,-363.863067,-363.903335,27.492,-1656.4982582,-1667.01530904,-1676.498852557,-1542.831905449 +gdb_78968,CC1C2C3C4C2CC1N34,3.05219,1.95974,1.72383,1.6315,79.83,-0.2345,0.0937,0.3281,894.7031,0.174834,-365.984894,-365.978479,-365.977535,-366.015209,27.888,-1960.2464996861,-1973.9971044031,-1985.259008426,-1823.2769727111 +gdb_96204,CC1COCC=C1C#N,2.7151,1.37041,0.95838,3.3457,80.5,-0.2652,-0.0431,0.2221,1204.5601,0.148578,-401.976259,-401.967828,-401.966884,-402.009365,31.482,-1818.4947266221,-1829.202540198,-1839.278452211,-1696.391515366 +gdb_74846,CC1=CC2NC2C1(C)O,2.25095,1.73049,1.3267,0.3929,80.37,-0.2279,0.0158,0.2437,1066.6692,0.169925,-403.135331,-403.12626,-403.125316,-403.168371,35.189,-1917.971218356,-1930.0545316601,-1941.316435683,-1782.455629734 +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_36511,C#CCC1OCCC=C1,4.03165,1.00454,0.84555,1.786,83.92,-0.2462,0.0148,0.261,1366.313,0.158974,-385.862049,-385.853412,-385.852467,-385.895643,32.897,-1895.4310950761,-1906.898822051,-1917.56710256,-1767.2567342451 +gdb_102875,CCC(OC=NC)C=O,2.39337,0.84357,0.65719,2.3701,81.37,-0.2503,-0.0404,0.2099,1734.7799,0.166431,-440.290533,-440.279555,-440.278611,-440.32911,36.955,-1878.686017411,-1889.572043543,-1900.833947566,-1746.38892245 +gdb_98917,CCC(=O)CC#CC=O,7.40474,0.52824,0.49816,4.7263,81.38,-0.2619,-0.0608,0.2012,2128.3461,0.131359,-421.82614,-421.81548,-421.814536,-421.86513,34.699,-1736.5646415461,-1744.985184817,-1754.468100825,-1624.8912573791 +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_50028,O=CC1OC11COC1=O,3.4489,1.05544,0.97307,2.8288,60.97,-0.2845,-0.0707,0.2138,1181.4091,0.087043,-493.694318,-493.686545,-493.6856,-493.727404,27.278,-1381.1786844501,-1387.85538021,-1394.965684689,-1292.0303633471 +gdb_40562,C1NC1C1=CCCCC1,3.6814,1.02631,0.88151,1.1936,90.12,-0.218,0.0283,0.2464,1393.1487,0.19714,-367.209314,-367.200919,-367.199975,-367.242565,32.926,-2100.729449552,-2115.0146919371,-2127.46258797,-1952.231327229 +gdb_11682,N=C1OC2(CC12)C#N,5.12091,1.56278,1.36566,2.8013,62.48,-0.2885,-0.0288,0.2597,860.4213,0.084038,-377.496993,-377.490526,-377.489582,-377.52772,24.139,-1273.68011766,-1280.28778743,-1286.806350922,-1192.330478409 +gdb_12116,CC1(CN1)C1(C)CN1,2.95884,1.78301,1.6217,2.975,74.26,-0.2371,0.072,0.3091,935.7448,0.176918,-345.13532,-345.126746,-345.125802,-345.168223,32.802,-1809.54142821,-1821.9359859781,-1833.19851751,-1676.329425127 +gdb_51774,O=CCC1CCC1C=O,2.49587,1.10818,0.84361,3.4938,76.77,-0.2468,-0.0301,0.2167,1360.7737,0.157017,-423.031276,-423.021906,-423.020962,-423.06697,32.815,-1864.9467078561,-1875.9538432251,-1886.622751243,-1737.8340922531 +gdb_211,c1c(nco1)O,9.6847,3.7549,2.70582,0.4508,39.79,-0.2242,0.001,0.2252,435.5044,0.063161,-321.252793,-321.24821,-321.247265,-321.280543,16.639,-940.409460251,-945.532443727,-950.272646713,-882.18352765 +gdb_99211,CCC(=[NH2+])NCC([O-])=O,3.76524,0.74026,0.65194,7.619,75.75,-0.2449,0.0072,0.252,1709.5534,0.157876,-456.399207,-456.388932,-456.387988,-456.43588,36.189,-1798.275759133,-1808.7137438391,-1819.3826518571,-1671.161261003 +gdb_132824,c1ccc(c(c1)C#N)F,2.94643,1.51617,1.00105,5.14,75.13,-0.2675,-0.0587,0.2088,1072.147,0.091006,-423.657643,-423.650773,-423.649828,-423.689141,26.012,-1522.6857290041,-1529.9303204091,-1537.040624888,-1433.0881114571 +gdb_29640,CN1C(=N)OC(C)=C1O,2.3878,1.6676,0.99687,3.3378,74.42,-0.1804,0.0401,0.2205,1161.9786,0.134395,-455.170505,-455.160915,-455.15997,-455.20505,33.87,-1655.105815729,-1664.196538612,-1673.678827111,-1540.026940219 +gdb_41931,C1OC2OCC=CC2=C1,3.49023,1.59644,1.15379,2.491,79.94,-0.2276,-0.0278,0.1997,1034.6867,0.138187,-421.836725,-421.829768,-421.828824,-421.868122,27.378,-1743.2068243111,-1753.951033409,-1763.433949417,-1626.768764307 +gdb_87769,CC1CC11CC2(C)NC12,3.64854,1.05332,1.04439,1.614,87.96,-0.2159,0.0826,0.2985,1311.3077,0.193599,-367.161933,-367.152862,-367.151917,-367.19524,35.571,-2070.997445623,-2084.8584919241,-2097.305760448,-1922.5344638041 +gdb_21377,c1cn2c(n1)[nH]cn2,5.54234,2.38776,1.6688,2.9309,60.57,-0.213,0.0031,0.216,694.9952,0.088427,-373.726007,-373.720669,-373.719725,-373.755213,20.968,-1256.513353947,-1263.828853869,-1270.347417361,-1173.849083341 +gdb_4845,CNc1cnc(o1)N,5.03486,1.41963,1.17847,2.6589,64.87,-0.2012,0.0295,0.2307,1006.265,0.120324,-396.005013,-395.997274,-395.99633,-396.037327,28.177,-1443.177828668,-1451.652337713,-1459.94988922,-1342.459496623 +gdb_75776,CC1C(=O)OC1(C)C#C,2.42706,1.32855,1.15325,4.1203,74.86,-0.2683,0.0069,0.2753,1148.4107,0.132844,-421.827262,-421.817984,-421.81704,-421.861133,34.172,-1737.2687066441,-1746.5564673531,-1756.039383361,-1622.383103906 +gdb_31408,CNC1=CC(=N)OC=C1,3.85677,1.11437,0.87077,5.154,84.79,-0.186,-0.0245,0.1614,1298.0755,0.13714,-418.038715,-418.030251,-418.029307,-418.072063,31.553,-1709.082257382,-1718.8801829081,-1728.363098916,-1593.508277271 +gdb_130325,NC1=NON=C1C1CN1,3.13317,1.32704,0.99735,4.1417,68.19,-0.2466,-0.0368,0.2099,1139.3051,0.114259,-450.055724,-450.048008,-450.047063,-450.088654,28.525,-1422.547215275,-1431.036157027,-1439.332453516,-1319.465684336 +gdb_14152,CC1OC11CCOC1,4.43227,1.49178,1.30224,2.4916,67.51,-0.2455,0.081,0.3266,985.7096,0.153789,-384.928827,-384.921116,-384.920171,-384.961059,28.777,-1704.5070892631,-1715.66608181,-1725.741993823,-1584.349155907 +gdb_47041,O=C1CC2COC2CN1,3.61021,1.30928,1.03831,2.0861,71.18,-0.2424,0.0282,0.2706,1123.6649,0.150619,-439.109362,-439.101805,-439.100861,-439.14188,29.011,-1765.342204286,-1776.597833219,-1786.673745232,-1642.6139940661 +gdb_45939,N=C1OCC(=O)C11CC1,2.27412,1.99133,1.16483,0.5574,71.51,-0.2592,-0.0386,0.2206,1020.2988,0.124822,-437.915943,-437.90821,-437.907266,-437.948436,29.106,-1644.3126609291,-1653.68074279,-1662.570662793,-1534.939724756 +gdb_16675,CC1=CC2CC1C2=O,3.45855,1.94218,1.70162,2.5706,71.02,-0.2346,0.0065,0.2411,836.0759,0.130923,-346.600778,-346.593907,-346.592963,-346.631685,26.649,-1635.671861999,-1645.5814841271,-1654.472031639,-1528.3094646621 +gdb_86237,CN1CC(O)CC1C#N,2.06146,1.62731,1.21304,4.2728,75.39,-0.2336,0.0341,0.2677,1111.0059,0.159664,-419.214378,-419.205229,-419.204285,-419.248636,33.475,-1818.9697509351,-1830.114938284,-1840.783846302,-1690.595842242 +gdb_1614,CC(C)C(C)C#C,3.57995,2.03672,1.38685,0.6217,73.1,-0.2582,0.0567,0.3149,918.1293,0.168953,-273.762938,-273.754018,-273.753074,-273.79562,32.932,-1777.267385322,-1788.556899741,-1799.227062777,-1653.660034993 +gdb_86898,CC1OC(CC1O)C=O,2.95095,1.18807,0.95257,1.2883,71.44,-0.2428,-0.0297,0.2131,1247.5441,0.15742,-460.174451,-460.165094,-460.16415,-460.209377,33.895,-1818.1144561681,-1829.1291216451,-1839.7980296631,-1690.2638899811 +gdb_43130,O=C1C2COC(C2)C1=O,2.49138,1.91817,1.4483,4.3614,64.81,-0.2329,-0.0911,0.1417,911.05,0.113902,-457.784653,-457.777734,-457.776789,-457.816118,26.581,-1574.1979428141,-1583.188264257,-1591.484560746,-1470.917491522 +gdb_118234,CC(CCO)CN1CC1,3.98399,0.62531,0.58991,0.9925,87.16,-0.2311,0.0805,0.3116,1960.275,0.215918,-405.51269,-405.50186,-405.500916,-405.549363,39.067,-2154.0821472591,-2168.6158832081,-2182.249771251,-1994.1043752901 +gdb_111469,CCC1N2CC2CC1=O,2.35624,1.55575,1.05796,1.7523,78.4,-0.2265,-0.0241,0.2023,1183.4201,0.171088,-403.155743,-403.147201,-403.146257,-403.189182,32.569,-1930.779932064,-1943.1951976291,-1954.457101652,-1795.5147195331 +gdb_1266,CC(C)C#CCO,6.34523,1.04933,0.94243,1.2842,70.02,-0.2409,0.0361,0.277,1243.8513,0.145957,-309.688611,-309.679458,-309.678514,-309.724025,31.032,-1594.29329103,-1603.6588628551,-1613.143033881,-1485.515233389 +gdb_95745,OC1CNCC(=C1)C#N,2.89958,1.16692,0.87105,3.9815,77.65,-0.2405,-0.0453,0.1952,1276.758,0.137708,-418.019378,-418.010965,-418.01002,-418.052529,31.4,-1696.9481158491,-1706.7780443341,-1716.260332833,-1581.250516465 +gdb_41810,C1OC2OC1CCC=C2,2.39727,2.02076,1.54493,1.5786,74.67,-0.2405,0.0041,0.2445,942.5802,0.162483,-423.034642,-423.027552,-423.026608,-423.06596,28.671,-1867.0589031501,-1879.496759039,-1890.165667057,-1737.200308163 +gdb_91401,CC1CC2CC(C1)C=C2,2.78868,1.50007,1.32983,0.1208,88.7,-0.2309,0.0222,0.2531,1105.6383,0.209855,-351.185106,-351.177478,-351.176533,-351.216569,32.39,-2234.1428830241,-2249.7986050651,-2262.838869594,-2078.1454006421 +gdb_66857,OC12C3C4C1OC2CN34,2.65545,2.12868,1.85424,1.3907,65.8,-0.2239,0.0598,0.2837,817.0441,0.125953,-437.811069,-437.804849,-437.803905,-437.841216,26.324,-1578.503282063,-1588.820785041,-1597.710705044,-1467.658209776 +gdb_56402,CC(C#N)C#CC1CO1,3.47811,0.71111,0.63629,2.6429,79.54,-0.2703,-0.002,0.2683,1725.1982,0.122481,-400.704244,-400.69479,-400.693846,-400.740684,32.418,-1648.1454859011,-1656.4342522821,-1665.324172285,-1541.505351423 +gdb_116127,OCC1COCC(=O)C1,3.19688,1.04472,0.82968,3.7467,72.17,-0.2318,-0.0205,0.2113,1357.1002,0.158988,-460.175732,-460.166794,-460.16585,-460.209796,32.858,-1818.9182951971,-1830.195886945,-1840.864794963,-1690.526816252 +gdb_107620,CC1OCC2NC12CO,2.54052,1.51122,1.13629,4.065,75.44,-0.2371,0.0563,0.2934,1130.8242,0.171041,-440.259204,-440.2503,-440.249356,-440.292664,33.674,-1859.0267879501,-1871.2142677481,-1882.476171771,-1723.518729436 +gdb_126188,CCc1c(c(n[nH]1)O)C,2.88149,1.21703,0.92675,2.2545,78.78,-0.2099,0.0329,0.2427,1294.4776,0.159278,-419.247414,-419.237668,-419.236724,-419.282854,34.924,-1839.7001382591,-1850.4707027351,-1861.139610753,-1712.0679452041 +gdb_43111,O=C1C2COC3CN1C23,2.64165,2.12768,1.63853,3.496,67.41,-0.2437,-0.0133,0.2303,852.5238,0.126832,-437.870718,-437.864276,-437.863332,-437.901607,25.506,-1615.9335664041,-1626.111762384,-1635.001682387,-1505.5541057951 +gdb_127106,CN(C)c1conc1N,2.63555,1.44363,1.01552,3.6174,75.14,-0.2073,0.0109,0.2181,1179.2321,0.148261,-435.243132,-435.234333,-435.233389,-435.276481,33.042,-1688.408973377,-1698.884608623,-1708.960520636,-1565.84203297 +gdb_15656,CCC1N=COC1C,3.31114,1.6878,1.22957,1.6637,71.45,-0.2434,0.0247,0.2681,1026.5825,0.166012,-365.08891,-365.080585,-365.07964,-365.122432,30.383,-1792.689674015,-1804.35192878,-1815.020836798,-1666.603663136 +gdb_66732,CC12C3C4C3C1(C=O)N24,2.78344,1.67278,1.27164,3.4286,74.25,-0.2282,-0.0328,0.1954,1000.5598,0.122511,-400.641476,-400.633857,-400.632913,-400.673595,29.006,-1608.7580009891,-1618.1982463851,-1627.088166388,-1499.4064001221 +gdb_61716,C1CC1N=C(N)NC=O,5.51562,0.76408,0.70665,0.6588,80.87,-0.216,-0.0114,0.2046,1582.8446,0.148119,-435.291432,-435.282339,-435.281395,-435.326584,33.365,-1718.717658077,-1729.008805677,-1739.08471769,-1597.282116397 +gdb_14984,CCC1CCCC=C1,4.14545,1.31384,1.07234,0.2479,84.26,-0.2342,0.03,0.2642,1185.2534,0.202208,-313.097851,-313.089559,-313.088615,-313.130517,32.055,-2083.237636177,-2097.5875119891,-2110.036035531,-1937.122165527 +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_76824,CC1C(O)C2=NCCN12,2.73069,1.58624,1.20555,2.6185,76.06,-0.2237,0.0159,0.2396,1074.262,0.160712,-419.190456,-419.18208,-419.181136,-419.223313,31.721,-1803.958480637,-1815.588732443,-1826.257640461,-1674.705431835 +gdb_54332,C1CC1(CC=O)C(=O)N,2.44766,1.27357,0.97679,4.7084,72.45,-0.2382,-0.0148,0.2234,1227.5951,0.145678,-439.116061,-439.106357,-439.105413,-439.151801,34.662,-1769.545887077,-1779.4542541871,-1789.5301662,-1648.839510855 +gdb_27970,c1cnc(nc1C=O)O,3.85108,1.21307,0.92249,0.5293,68.82,-0.2671,-0.0935,0.1737,1149.0239,0.090989,-452.820321,-452.813284,-452.81234,-452.85216,25.931,-1436.047443901,-1443.1859862851,-1450.296918273,-1346.0124525811 +gdb_1547,CNCC(O)C#N,6.26668,1.34602,1.18019,5.659,58.7,-0.2603,0.0201,0.2804,982.5598,0.125038,-341.829025,-341.82112,-341.820176,-341.861375,27.429,-1385.195997068,-1393.566339619,-1401.864518635,-1287.249999785 +gdb_44531,O=C1N[C-]2C3[NH2+]C3C2=C1,4.68452,1.15361,0.9706,4.3177,79.57,-0.2259,-0.0515,0.1744,1159.4668,0.114775,-416.804417,-416.796958,-416.796014,-416.836256,28.827,-1562.400773614,-1571.052240197,-1579.349164195,-1459.250844194 +gdb_100620,CCC(O)C(C#C)C#N,2.29888,1.12968,0.89732,2.9828,78.26,-0.2769,0.0094,0.2863,1358.6277,0.144446,-401.925236,-401.914926,-401.913982,-401.960777,36.743,-1786.4773349151,-1796.00605908,-1806.081971093,-1665.902108074 +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_23224,ON=C1CCC2CC1C2,3.27191,1.29253,1.09563,1.0053,81.92,-0.2334,0.0215,0.2549,1157.4076,0.173188,-403.114351,-403.106419,-403.105475,-403.147383,31.427,-1904.806079536,-1917.6041255911,-1928.866029614,-1769.285470842 +gdb_91431,OC1CC2CC(O2)C=C1,2.93983,1.51137,1.20536,2.6968,75.4,-0.2365,-0.0013,0.2351,1063.8053,0.161025,-423.005321,-422.997718,-422.996774,-423.037118,30.674,-1848.6597117611,-1860.7756555331,-1871.444563551,-1719.1016935851 +gdb_51676,O=COC1CC2COC12,3.29362,1.27592,1.08079,5.148,68.75,-0.2591,0.0111,0.2702,1122.543,0.135775,-458.939746,-458.931832,-458.930888,-458.973271,28.744,-1671.1775762371,-1681.320631713,-1690.803547721,-1555.8188317131 +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_7746,CC1=CCNC(=O)C1,3.44607,1.75178,1.18665,3.6804,71.56,-0.2373,0.0186,0.2559,998.1823,0.143459,-363.920051,-363.912283,-363.911339,-363.952478,28.675,-1687.071751698,-1697.306423488,-1706.789967005,-1573.669580236 +gdb_63966,CC1(C)CC2CCC2O1,2.95515,1.33458,1.31353,1.298,84.32,-0.2358,0.0762,0.312,1144.5744,0.206333,-388.30073,-388.292002,-388.291058,-388.333569,35.077,-2170.0221308771,-2184.9869655091,-2198.027857547,-2014.6320772071 +gdb_91875,CC1CC2NC2C(=N)O1,2.36309,1.70043,1.08604,3.5525,77.58,-0.2501,0.014,0.2641,1132.4106,0.161174,-419.203708,-419.195615,-419.194671,-419.236438,31.381,-1812.2742299051,-1824.082066758,-1834.7509747761,-1682.9414874601 +gdb_84915,CC1N=COCC2CC12,2.52231,1.67594,1.195,2.0955,79.68,-0.2396,0.0234,0.2631,1092.2601,0.172674,-403.141001,-403.132861,-403.131917,-403.173635,31.795,-1921.529194386,-1934.196718569,-1945.458622592,-1785.75883711 +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_7376,C[NH2+]CC(N)C([O-])=O,2.61123,0.5128,0.45646,2.3418,66.76,-0.2102,0.0318,0.242,2369.8146,0.146733,-418.285103,-418.271591,-418.270647,-418.331811,39.517,-1630.522523145,-1638.0400809651,-1648.116620487,-1518.8321962351 +gdb_4087,C1C=CC(=O)C1=NO,3.70872,1.97223,1.29782,3.3316,65.73,-0.2331,-0.0718,0.1613,867.6964,0.095628,-398.583386,-398.576546,-398.575602,-398.614536,25.411,-1339.8208212781,-1347.082982935,-1354.194542432,-1252.103220695 +gdb_81037,CC1C2CC1(O)COC2,2.46777,1.70326,1.2823,0.7254,77.65,-0.2448,0.0703,0.3152,1064.7684,0.183373,-424.217021,-424.20862,-424.207676,-424.249275,33.577,-1981.1607471471,-1994.5530442251,-2006.407944253,-1838.5185388121 +gdb_63308,CC1(C)CC(=O)N2CC12,2.63897,1.46808,1.24319,4.1633,78.12,-0.2475,-0.0075,0.24,1103.0181,0.170589,-403.165939,-403.157411,-403.156467,-403.19872,33.528,-1937.178013828,-1949.6020645191,-1960.863968542,-1801.499900375 +gdb_44991,O=C1CC2NC2(C1)C#N,3.78302,1.19503,1.03072,2.4236,70.75,-0.2626,-0.0355,0.2272,1117.6963,0.113421,-416.828093,-416.820588,-416.819644,-416.860412,28.416,-1577.2576766981,-1585.8802778671,-1594.177201865,-1474.408951598 +gdb_51076,O=CCC12CC(N1)C2=O,3.03141,1.17195,1.02201,4.2859,70.32,-0.255,-0.0277,0.2273,1176.4661,0.122691,-437.831247,-437.823046,-437.822102,-437.865139,29.618,-1591.1651586651,-1600.239566314,-1609.129486317,-1482.6701075831 +gdb_94779,OC1CCC2(NC12)C=O,3.56351,1.21608,1.03877,1.6268,73.26,-0.2586,-0.0376,0.221,1151.3309,0.148364,-439.080798,-439.072728,-439.071783,-439.113753,30.909,-1747.4180372101,-1758.351754026,-1768.42703853,-1624.9640484231 +gdb_83313,CN1C2CCC(C=O)C12,2.64787,1.31088,1.12193,2.9197,79.65,-0.2286,-0.023,0.2057,1167.9355,0.171204,-403.134393,-403.12572,-403.124776,-403.168112,32.334,-1917.382614914,-1929.7156768001,-1940.977580823,-1782.293104903 +gdb_128117,CNc1c(cno1)CO,1.96396,1.70791,0.95315,2.8389,73.19,-0.2034,0.0138,0.2172,1206.4366,0.136451,-455.131248,-455.122344,-455.121399,-455.165276,31.903,-1630.4716949161,-1639.992888973,-1649.475177472,-1515.068397253 +gdb_85204,CC1CC(=O)C1CC=O,2.58289,1.0875,0.85061,4.1075,76.8,-0.2464,-0.0305,0.2159,1373.0566,0.15649,-423.046805,-423.037275,-423.03633,-423.082304,33.924,-1874.6912951171,-1885.5980290461,-1896.2663095551,-1747.4563152591 +gdb_91488,OC1CN2CC1(C2)C=O,2.54544,1.61938,1.21645,3.1274,72.18,-0.2296,-0.0272,0.2024,1043.1357,0.148323,-439.048523,-439.040527,-439.039583,-439.081189,30.556,-1727.165184235,-1738.145336717,-1748.22124873,-1604.529845347 +gdb_124893,CC1(CO1)C1=CN=NO1,3.78733,1.26088,1.0556,3.479,67.93,-0.27,-0.0431,0.2269,1104.6065,0.111154,-453.903253,-453.895388,-453.894444,-453.936189,28.715,-1487.7454003751,-1496.1414707951,-1504.4383947931,-1385.0278246561 +gdb_41025,C1CC23C1CC21CC3O1,3.26109,1.78226,1.48924,1.8658,80.11,-0.2247,0.0697,0.2943,940.2656,0.159949,-385.748895,-385.742114,-385.74117,-385.779615,28.854,-1824.4259416901,-1837.0583253691,-1847.727233387,-1694.4481199931 +gdb_120836,OCCC1CC1OC=O,3.17001,0.71659,0.62867,5.1271,73.75,-0.2692,0.0024,0.2716,1751.9735,0.156937,-460.158165,-460.148182,-460.147238,-460.194591,34.531,-1807.8948445941,-1818.5166894371,-1829.185597455,-1680.985541907 +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_74578,CC1=NC2C(CC2=O)O1,3.54333,1.32314,1.13296,3.2826,70.5,-0.2389,-0.0344,0.2046,1086.5087,0.12395,-437.915137,-437.907415,-437.906471,-437.947799,28.809,-1643.8068886751,-1653.1818731351,-1662.071793138,-1534.540001523 +gdb_17902,O=C1C2C=CC1C=C2,3.1367,2.57647,2.33429,2.4327,66.04,-0.2472,-0.0037,0.2435,682.0412,0.109085,-345.415584,-345.409913,-345.408969,-345.445026,23.383,-1519.8035801671,-1528.6891076071,-1536.393663109,-1424.892843917 +gdb_9843,CC1(CO1)C(O)CO,3.54959,1.47881,1.18551,2.5247,63.44,-0.2555,0.0767,0.3322,1033.2695,0.152347,-422.052521,-422.043942,-422.042998,-422.085372,32.169,-1645.4503347461,-1656.064021972,-1666.140561494,-1525.424805789 +gdb_86434,CC1CC(O)C=C(C)C1,1.68065,1.59159,0.86732,1.9332,88.71,-0.2333,0.0197,0.253,1405.4673,0.20578,-388.321442,-388.311788,-388.310844,-388.355373,37.387,-2183.019097285,-2197.402858583,-2210.443750621,-2028.314283443 +gdb_13140,CCOC1CCC1C,3.91651,1.18683,1.00779,0.901,79.15,-0.2413,0.0845,0.3258,1265.8097,0.199222,-350.196533,-350.187168,-350.186224,-350.23091,34.059,-2008.485626552,-2022.161557698,-2034.61008124,-1863.187800129 +gdb_116892,CCCC#CC(C)CC,3.9437,0.50865,0.46473,0.208,100.4,-0.2379,0.062,0.2999,2508.1059,0.226417,-352.350214,-352.338199,-352.337255,-352.389748,42.1,-2337.407019082,-2352.0869646281,-2366.313848676,-2173.1032000671 +gdb_6510,CC1(C)NC1(C)C#C,2.93719,1.80537,1.35489,1.1796,78.91,-0.2321,0.0387,0.2707,991.0022,0.162182,-327.88232,-327.872833,-327.871889,-327.915571,35.425,-1799.728442468,-1810.662159284,-1821.331694811,-1673.728400322 +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_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_86611,CC1C(O)CC1N1CC1,2.44076,1.36074,1.15979,2.8582,82.94,-0.2387,0.0756,0.3144,1194.7481,0.194313,-404.305572,-404.296554,-404.29561,-404.339098,35.032,-2024.4563581111,-2038.35003488,-2050.797930913,-1875.874777091 +gdb_51688,N=C1CCC(OC=O)O1,3.39523,1.03211,0.89776,3.7572,67.71,-0.2805,-0.008,0.2725,1282.6342,0.124465,-475.072218,-475.064051,-475.063107,-475.106172,29.147,-1605.7007771411,-1614.795892587,-1623.6858125901,-1496.988607945 +gdb_96390,CC1CCCOC1C#N,2.00195,1.69005,1.20167,3.6015,78.21,-0.2723,0.0196,0.2918,1128.35,0.172335,-403.178375,-403.169722,-403.168778,-403.211432,33.009,-1944.9817157521,-1957.327327818,-1968.589231841,-1809.4767947831 +gdb_105771,OCC1(CCCO1)C#C,2.1597,1.47839,1.17935,2.8978,77.0,-0.2522,0.0379,0.2901,1147.5052,0.158417,-422.992238,-422.983137,-422.982192,-423.026577,34.194,-1840.4500115141,-1851.6259468041,-1862.294227313,-1712.4871212161 +gdb_113930,CCC1CN1CC(C)O,3.82334,0.70764,0.6573,2.9539,87.72,-0.2346,0.0845,0.319,1837.7452,0.21581,-405.525783,-405.515097,-405.514153,-405.562113,39.295,-2162.298122596,-2176.9222198411,-2190.556107884,-2002.10511504 +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_124641,CC(C)Nc1cnon1,4.28296,0.89809,0.8511,4.9008,74.85,-0.233,-0.0307,0.2023,1403.2674,0.147152,-435.229287,-435.220433,-435.219489,-435.263664,32.329,-1679.721111272,-1690.162233523,-1700.238145536,-1557.799250117 +gdb_124317,CC(=O)Cn1cnnn1,4.83144,1.0057,0.88653,6.9256,67.01,-0.2794,-0.0476,0.2318,1268.7799,0.111915,-450.122563,-450.114248,-450.113304,-450.157069,28.516,-1464.4892893261,-1472.602353187,-1480.8992771851,-1362.396712571 +gdb_16149,O=CC12COCC1O2,4.24657,1.7442,1.45677,2.328,58.62,-0.2606,-0.0472,0.2134,841.5574,0.106713,-419.662628,-419.655849,-419.654904,-419.693777,24.723,-1401.474208037,-1409.663200487,-1417.36712848,-1307.122582306 +gdb_130672,O=C1NC(=NO1)C1CN1,5.73679,0.99132,0.899,4.5067,64.48,-0.255,-0.0165,0.2384,1226.9128,0.102583,-469.996258,-469.9889,-469.987956,-470.028889,26.895,-1397.502703576,-1405.327740806,-1413.031668799,-1300.971111579 +gdb_56816,CC(C#N)N1C(C)C1C,2.26432,1.33944,0.9802,4.4885,83.48,-0.2366,0.0345,0.2711,1285.0109,0.180493,-383.259395,-383.249044,-383.2481,-383.294683,37.498,-1983.551556437,-1995.7202109651,-2007.575110993,-1842.7090439141 +gdb_91270,CC1CC2OC(=N)OC12,3.04468,1.46349,1.20593,4.2775,72.56,-0.2518,0.0563,0.3081,1073.3893,0.148936,-439.102634,-439.094895,-439.09395,-439.135402,29.666,-1761.1203237341,-1772.261746029,-1782.3370305331,-1638.548990764 +gdb_65717,CC1(CC2NC12)OC=N,3.74534,1.07674,0.99577,2.5464,77.9,-0.2409,0.0232,0.2641,1246.4045,0.158611,-419.156418,-419.147745,-419.146801,-419.189762,32.993,-1782.599329295,-1794.043210928,-1804.712118946,-1653.651877376 +gdb_30546,NC=[NH+]C1=C[N-]C(=N)O1,5.06991,0.89923,0.76693,7.5528,102.08,-0.1663,-0.0642,0.1021,1411.3222,0.113313,-450.104325,-450.095963,-450.095019,-450.137869,30.349,-1453.044780184,-1461.128351122,-1469.42527512,-1350.348539771 +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_85032,CN1C(=O)CC(N)C1=O,2.44464,1.59901,1.01225,0.6177,70.24,-0.2483,-0.0205,0.2278,1140.273,0.136967,-455.225183,-455.216202,-455.215258,-455.25981,31.839,-1689.4167528311,-1698.889628695,-1708.372544703,-1574.389333059 +gdb_25871,Cc1[nH]cc(n1)C(=O)C,3.91084,1.08225,0.85664,5.0257,78.47,-0.2296,-0.0248,0.2049,1324.3053,0.135825,-418.086265,-418.077291,-418.076347,-418.12061,31.904,-1738.9203103321,-1748.3982062681,-1757.881122276,-1623.971956694 +gdb_25384,N=C1NC(C=O)=NC=N1,4.00318,1.21538,0.93232,1.489,70.35,-0.2491,-0.1142,0.1349,1143.5204,0.091096,-448.965549,-448.958249,-448.957305,-448.99795,26.22,-1366.304211114,-1373.277091122,-1380.38802311,-1276.261689686 +gdb_115452,COC1CC(CO1)C=O,4.18405,0.88745,0.8381,2.4704,73.37,-0.2552,-0.0258,0.2294,1412.3842,0.158325,-460.174016,-460.16479,-460.163846,-460.209328,32.339,-1817.8414897531,-1828.938358909,-1839.607266927,-1690.2331420401 +gdb_79693,CN1C2C3CC3C1C2=O,2.65233,1.81018,1.3922,3.2936,75.86,-0.224,0.009,0.233,973.9177,0.148417,-401.892365,-401.8848,-401.883856,-401.924436,29.719,-1765.850486576,-1777.101722946,-1787.177634959,-1643.0978035051 +gdb_121727,CCCC(=O)CCCO,6.53991,0.48154,0.45604,3.6983,83.82,-0.2419,-0.007,0.2349,2430.9942,0.202283,-425.451436,-425.43974,-425.438796,-425.490587,39.864,-2127.9156494681,-2141.017409879,-2154.0583019171,-1976.230408934 +gdb_54721,NC(=O)N1C2C3OC2C13,4.59309,1.23266,1.13152,3.1329,65.15,-0.24,0.0366,0.2765,1051.4383,0.112434,-453.857411,-453.85023,-453.849286,-453.889445,27.85,-1458.979132797,-1467.8044193731,-1476.101343371,-1355.69554396 +gdb_54370,NC(=O)C12C3C4C3N1C24,4.05007,1.43721,1.25296,2.5572,68.11,-0.2274,0.0061,0.2335,980.3914,0.112983,-416.714181,-416.707056,-416.706111,-416.745978,27.784,-1505.77687149,-1514.637926079,-1522.934222568,-1402.600586692 +gdb_49009,O=CC12CNC1C(=O)N2,3.26758,1.34139,1.10128,1.7031,67.86,-0.2389,-0.0498,0.189,1065.1989,0.112665,-453.933647,-453.925923,-453.924979,-453.966122,28.752,-1506.8179089211,-1515.30245811,-1523.599382108,-1403.811051553 +gdb_36764,C(C#CC#N)NCC#N,6.70026,0.47756,0.44869,4.8858,81.88,-0.2774,-0.0596,0.2178,2206.5275,0.100487,-395.706693,-395.697415,-395.696471,-395.742351,30.973,-1489.149765517,-1495.771240485,-1503.475168478,-1395.029690607 +gdb_76108,CC12CC1C(C#N)C2O,3.16169,1.29556,1.11002,4.21,76.47,-0.2708,0.0233,0.2941,1134.9286,0.146972,-401.938369,-401.929536,-401.928592,-401.971706,33.049,-1794.7184106121,-1805.1739655701,-1815.249877583,-1672.7601539351 +gdb_120097,COCC1C2C3CC3C12,3.99302,0.92282,0.84852,0.857,82.93,-0.2083,0.0772,0.2855,1444.142,0.182028,-386.991008,-386.982336,-386.981392,-387.024854,33.22,-1976.0114082931,-1989.234277941,-2001.089177969,-1834.6242179581 +gdb_13303,C1C=CCN1CC#N,5.76742,1.27107,1.08603,4.2813,70.45,-0.2254,0.0095,0.2348,1048.8541,0.131435,-342.787564,-342.780124,-342.77918,-342.819813,26.913,-1592.006648234,-1601.558590232,-1610.449137744,-1485.126177809 +gdb_7036,C(C=O)C(=O)NC=O,5.99179,0.96539,0.89897,4.2733,58.44,-0.2588,-0.0507,0.2081,1208.3499,0.093024,-435.788225,-435.779879,-435.778935,-435.822862,27.361,-1331.6832845661,-1337.99979016,-1345.111349657,-1245.897784194 +gdb_29626,CN1C(=N)N=CN=C1C,2.44792,1.92515,1.09223,3.4238,78.68,-0.2272,-0.0482,0.179,1073.0942,0.138236,-414.241028,-414.232828,-414.231883,-414.274047,30.332,-1675.16037586,-1685.123336253,-1694.605624752,-1559.019755122 +gdb_45210,N=C1OC2CN3CC1C23,3.22433,1.81594,1.44157,1.9001,71.85,-0.2291,0.0174,0.2465,913.6752,0.139445,-417.977575,-417.971169,-417.970225,-418.008416,26.169,-1670.716357122,-1681.80569617,-1691.288612178,-1553.569211948 +gdb_84681,CC12COC1C=CC2O,2.1741,1.8179,1.41793,0.8391,75.13,-0.2486,-0.0039,0.2447,1012.345,0.159466,-423.013765,-423.005512,-423.004568,-423.046478,32.038,-1853.958397757,-1865.666460679,-1876.335368697,-1724.975177825 +gdb_73689,OC12CCCC1CCC2,2.46674,1.60878,1.24915,1.1826,84.13,-0.2554,0.0776,0.3329,1123.0337,0.20868,-388.327857,-388.319636,-388.318691,-388.360619,33.732,-2187.04456752,-2202.3275492151,-2215.367813744,-2031.606195657 +gdb_84502,OC1C=CC2(CN2)C1O,3.08264,1.41129,1.12211,1.9765,74.9,-0.233,0.0012,0.2341,1097.5329,0.148365,-439.054886,-439.046605,-439.045661,-439.087902,31.998,-1731.1580240021,-1741.959336419,-1752.035248432,-1608.7423132641 +gdb_100988,CC(CO)C1(C)CCO1,2.55257,1.07877,0.9989,2.1641,80.97,-0.243,0.0745,0.3175,1352.5449,0.203904,-425.411386,-425.400938,-425.399994,-425.446797,38.632,-2102.7839140181,-2116.668805661,-2129.709697699,-1948.751789824 +gdb_73371,CC12CCC3C(CC13)O2,2.37975,2.21173,1.57585,1.4392,80.73,-0.2303,0.0888,0.3192,950.4845,0.185285,-387.094237,-387.087101,-387.086157,-387.125163,30.42,-2040.7885348541,-2054.9752583261,-2066.830158354,-1897.5690182391 +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_108913,CCC1=CC2(C)CC1C2,3.62561,1.06535,1.00698,0.158,92.24,-0.2112,0.0235,0.2347,1346.4335,0.206052,-351.13969,-351.130709,-351.129765,-351.173142,35.471,-2205.64393428,-2220.4506366441,-2233.491528682,-2050.894567299 +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_100762,CCC(O)C(O)C(C)C,2.77882,0.87938,0.80102,0.1716,85.28,-0.2486,0.0644,0.313,1621.6895,0.225715,-426.635185,-426.623306,-426.622362,-426.672359,43.442,-2242.877180795,-2257.641212547,-2271.868096595,-2076.580393196 +gdb_49463,O=CC1C2NC(=O)NC12,2.9846,1.28592,1.14064,3.6016,66.49,-0.2487,-0.0312,0.2175,1076.0565,0.11378,-453.979225,-453.971577,-453.970633,-454.011776,28.585,-1535.418514123,-1543.950753996,-1552.247677994,-1432.459347439 +gdb_93163,OC1CC=CCOC1=O,2.48241,1.63114,1.11208,3.7745,69.55,-0.2671,-0.0097,0.2574,1080.2803,0.136934,-458.996079,-458.988174,-458.98723,-459.02857,30.266,-1706.5270407341,-1716.6757437911,-1726.1586597991,-1590.519451904 +gdb_87171,OC1CC1(O)C1CCO1,2.884,1.18054,1.11637,2.8339,71.01,-0.229,0.0452,0.2743,1185.6845,0.157833,-460.11332,-460.104282,-460.103338,-460.147427,33.789,-1779.7542034891,-1790.969044337,-1801.637952355,-1651.389707431 +gdb_68423,CC12CC(C1)OC2C#C,2.62118,1.63668,1.26056,1.8808,80.82,-0.2443,0.034,0.2783,1055.0869,0.158827,-385.838158,-385.830055,-385.829111,-385.870329,32.514,-1880.4392775571,-1892.2420943381,-1902.911002356,-1751.3719714191 +gdb_130181,c12c(n[nH]c1[nH]nn2)N,3.55927,1.67032,1.13844,3.6384,66.15,-0.212,-0.0113,0.2007,964.3349,0.092941,-445.082371,-445.075345,-445.074401,-445.113525,26.882,-1278.735957673,-1285.880147638,-1292.991079626,-1187.550742356 +gdb_115820,CCC1CCC2(CO2)C1,4.20734,0.88578,0.80333,1.8603,85.79,-0.2534,0.0748,0.3282,1519.951,0.206018,-388.295331,-388.286105,-388.285161,-388.329943,35.312,-2166.634209786,-2181.2865449361,-2194.327436974,-2012.3567295731 +gdb_131921,c1cnc(nc1)N(=O)=O,4.17838,1.3414,1.05846,6.1027,64.86,-0.28,-0.0903,0.1898,1036.0362,0.079096,-468.765362,-468.758655,-468.757711,-468.797669,23.867,-1252.956005426,-1259.412445527,-1265.9303815099,-1169.592062285 +gdb_22232,C[NH2+]CC(=NO)C([O-])=O,2.30809,1.1573,0.83532,14.5872,71.4,-0.1776,-0.0153,0.1622,1360.0395,0.134314,-492.198403,-492.188577,-492.187633,-492.234644,34.022,-1535.936209048,-1544.878212298,-1554.3611283061,-1421.66556513 +gdb_44257,O=C1CC2C1OCC2=O,2.90021,1.5322,1.22004,1.9441,64.92,-0.2438,-0.0536,0.1902,1000.5619,0.111834,-457.77801,-457.770572,-457.769628,-457.810732,27.609,-1570.0294005271,-1578.694044799,-1586.990968797,-1467.537728048 +gdb_13284,CCOCC1COC1,6.37199,0.85116,0.80192,2.1166,72.38,-0.2433,0.0841,0.3274,1466.9776,0.176101,-386.109508,-386.100407,-386.099462,-386.144605,31.317,-1817.5434229781,-1829.607283503,-1840.869187526,-1685.812341135 +gdb_52516,CC#CC(=O)C(O)C#N,2.42412,1.04897,0.78289,4.9612,73.57,-0.2977,-0.086,0.2117,1418.7067,0.097457,-436.679712,-436.669865,-436.66892,-436.716982,32.625,-1496.4182022641,-1502.682624611,-1510.3859250951,-1403.413838356 +gdb_115044,OCC1CN=CN1C=O,1.88152,1.79457,0.98236,4.4244,71.73,-0.2414,-0.0175,0.2239,1166.3727,0.136712,-455.174418,-455.165748,-455.164804,-455.208463,30.747,-1657.5612584461,-1667.229289609,-1676.712205617,-1542.168628436 +gdb_124767,CC(O)C1=CN(C)N=C1,3.82907,1.01256,0.83225,3.3705,79.14,-0.2324,0.0192,0.2517,1394.807,0.159455,-419.228459,-419.219015,-419.218071,-419.263816,33.823,-1827.805705164,-1838.765777358,-1849.434685376,-1700.1214288621 +gdb_17089,C#CC1OC2CC1C2,4.86204,1.67223,1.60354,1.7971,69.97,-0.2455,0.0347,0.2802,844.3469,0.131365,-346.542511,-346.53598,-346.535035,-346.57299,26.28,-1599.108795096,-1609.231770284,-1618.121690287,-1491.477823907 +gdb_51485,N=COC1C=CC2NC12,4.13062,1.06675,0.9348,4.814,76.47,-0.2393,-0.0068,0.2324,1249.7715,0.136969,-417.970102,-417.962225,-417.961281,-418.003652,29.298,-1666.026982365,-1676.193255674,-1685.676171682,-1550.579759072 +gdb_66801,OC12C3C4C5C3C1C5C24,3.32179,1.96283,1.96001,1.2768,73.17,-0.231,0.0603,0.2913,803.2692,0.137241,-384.569788,-384.563892,-384.562947,-384.59956,26.069,-1712.3773071411,-1723.787930797,-1733.270219296,-1595.1755686841 +gdb_18228,O=CC1CCN2CC12,3.90078,1.7485,1.49497,1.445,67.76,-0.2356,-0.0244,0.2112,875.7392,0.143615,-363.852963,-363.845919,-363.844975,-363.88461,26.518,-1644.973427906,-1655.662416212,-1665.145959729,-1531.081799424 +gdb_77812,CC12NCC(=O)C1C2O,2.40555,1.50638,1.34372,2.5496,72.69,-0.2121,-0.0119,0.2002,1053.292,0.147466,-439.083632,-439.075196,-439.074252,-439.116307,32.631,-1749.1963977161,-1759.900446238,-1769.976358251,-1626.566706409 +gdb_129640,NC1=C(N)C(=N)C=NN1,2.32273,1.90783,1.05275,3.7032,80.45,-0.1802,-0.0209,0.1593,1074.384,0.127776,-430.255037,-430.246856,-430.245912,-430.287268,31.649,-1535.346978097,-1544.432680908,-1553.322600911,-1425.089254234 +gdb_78885,CC1C2C3C4C(N23)C14C,2.54688,2.10865,1.44917,1.9024,80.14,-0.2187,0.0737,0.2924,967.2464,0.171923,-365.963492,-365.955898,-365.954954,-365.994978,30.996,-1946.816552068,-1959.8273236741,-1971.089227697,-1810.5818381321 +gdb_127383,CN1CC1C1=NC=NN1,3.95703,1.1444,1.06947,1.6294,75.35,-0.2328,-0.0005,0.2323,1160.0247,0.138711,-414.180866,-414.173087,-414.172142,-414.213674,28.88,-1637.408179402,-1647.635321084,-1657.117609583,-1521.1351542651 +gdb_113919,CC(C)CC1NC1CO,3.41535,0.71164,0.67065,2.2567,86.32,-0.2455,0.0693,0.3148,1807.5794,0.216502,-405.526181,-405.515379,-405.514435,-405.563042,39.493,-2162.547871178,-2177.0991773791,-2190.733065422,-2002.6880709011 +gdb_116437,CC1CCCCC1CO,2.34811,1.21039,0.93371,1.2738,88.13,-0.2609,0.0789,0.3398,1380.6742,0.230675,-389.514036,-389.504329,-389.503385,-389.54808,37.808,-2303.530945717,-2319.6585545261,-2333.885438574,-2135.5260786201 +gdb_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_90861,CC1OC2C3CC(=C1)C23,3.6972,1.50662,1.26322,0.831,81.64,-0.2255,-0.0153,0.2102,1040.8973,0.160112,-385.814753,-385.807486,-385.806542,-385.845973,30.046,-1865.752429412,-1878.079843717,-1888.748751735,-1736.088362215 +gdb_102094,COC(C=O)C1(C)CO1,2.05929,1.53673,0.98608,2.772,72.21,-0.2483,-0.0322,0.2162,1232.2784,0.154974,-460.13543,-460.12539,-460.124446,-460.170684,35.482,-1793.6284274791,-1804.214504309,-1814.883412327,-1665.983684244 +gdb_33800,N#CC12CN(C1)CCC2,3.424,1.36161,1.16396,3.8357,78.99,-0.2285,0.0234,0.2519,1088.2789,0.162788,-382.062093,-382.054576,-382.053632,-382.093916,29.873,-1860.085395633,-1872.255305179,-1882.924213197,-1730.439526197 +gdb_874,c1cc([nH]c1N)O,6.63826,2.09321,1.60499,0.343,55.88,-0.1749,0.0646,0.2395,725.6234,0.102908,-340.65962,-340.652573,-340.651629,-340.69137,25.469,-1279.235454837,-1286.3670946221,-1293.479281628,-1194.283913926 +gdb_13509,CC(=O)C1NCC1O,3.27135,1.69014,1.39234,3.0497,64.76,-0.2319,-0.0117,0.2203,943.3952,0.140854,-400.985589,-400.977092,-400.976148,-401.019408,30.353,-1591.521583777,-1601.298173997,-1610.781717514,-1478.736881171 +gdb_105914,OCC12C(O)C3C1CC23,2.4232,1.7211,1.23173,1.961,75.08,-0.2545,0.0583,0.3128,1051.9524,0.159539,-422.941607,-422.933567,-422.932623,-422.974003,31.664,-1808.678603335,-1820.520325674,-1831.189233692,-1679.49646305 +gdb_124548,CC(C)c1[nH]c(=O)on1,3.97836,1.04651,0.88184,5.7626,70.24,-0.2537,0.0006,0.2543,1307.5245,0.135535,-455.181941,-455.173192,-455.172248,-455.215907,31.885,-1662.2820086531,-1671.900466605,-1681.3833826131,-1546.8398054321 +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_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_83649,CC1C2OCC2C11CO1,2.46559,1.68924,1.27097,0.5868,74.52,-0.2504,0.0595,0.3099,1048.0357,0.158813,-422.968219,-422.960187,-422.959242,-423.000785,30.951,-1825.377872843,-1837.2246152541,-1847.892895763,-1696.302409088 +gdb_56145,CC(C)(C)CCC(=O)N,3.09575,0.75311,0.70775,3.3514,86.24,-0.2429,0.0359,0.2788,1736.8422,0.214372,-405.601955,-405.590274,-405.58933,-405.639785,42.375,-2210.0967381441,-2224.0964639341,-2237.730351977,-2050.8449940881 +gdb_46201,O=C1OCC11C2CC1O2,3.28691,1.57626,1.21184,2.1893,64.84,-0.2546,-0.0096,0.2451,980.7002,0.112886,-457.706576,-457.699693,-457.698749,-457.738079,26.392,-1525.2039226211,-1534.2168343881,-1542.513758386,-1421.9473166711 +gdb_58424,CC(O)C1(C)C(O)C1O,2.02516,1.33961,1.2555,2.9304,74.33,-0.2323,0.0426,0.2749,1186.0051,0.17969,-461.337386,-461.326943,-461.325999,-461.372111,39.391,-1920.0150151691,-1932.1253113601,-1943.980211388,-1778.6673579011 +gdb_42139,C1CCCCCCCC1,1.68513,1.68439,0.96759,0.0004,94.66,-0.2948,0.0834,0.3782,1362.76,0.256285,-353.570421,-353.561255,-353.560311,-353.60358,37.439,-2475.2462735311,-2493.4910977061,-2508.903973764,-2293.5711228691 +gdb_50893,N=COC(=O)NCC#N,5.00373,0.69365,0.66002,2.8689,67.06,-0.2883,-0.0141,0.2741,1626.0921,0.100308,-470.051203,-470.042062,-470.041118,-470.086975,30.554,-1431.981185581,-1438.687374264,-1446.391302257,-1337.420599353 +gdb_18304,O=C1C=CC2CCC12,3.63375,2.17312,1.55573,3.5958,70.35,-0.2321,-0.0434,0.1888,819.8384,0.132655,-346.629133,-346.622664,-346.62172,-346.66006,24.982,-1653.4648796941,-1663.62676044,-1672.517307952,-1546.115032537 +gdb_106851,CCC12CCC1(O2)C#C,2.56484,1.3123,1.00692,1.8492,84.0,-0.2374,0.0219,0.2592,1248.0171,0.15677,-385.831133,-385.821955,-385.821011,-385.865091,34.657,-1876.0310268321,-1887.1592714381,-1897.828179456,-1748.0850792771 +gdb_130041,c1nc2n(n1)C(=NC2)N,3.34638,1.82745,1.1914,2.3698,68.61,-0.2467,-0.0212,0.2255,948.5515,0.10533,-429.085803,-429.079159,-429.078215,-429.116706,25.686,-1429.493739905,-1437.766818561,-1445.470746554,-1331.773645862 +gdb_126323,CCc1cnnn1C=O,2.12024,1.64145,0.99106,5.9945,73.55,-0.271,-0.0685,0.2025,1168.0771,0.124423,-434.081516,-434.073229,-434.072285,-434.114918,29.501,-1587.336098747,-1596.3559131131,-1605.2458331161,-1478.1733780891 +gdb_69890,OC12CC1N1CC21C#N,2.74709,1.73133,1.22817,3.7059,70.27,-0.2437,-0.0097,0.234,983.2829,0.111995,-416.721109,-416.713581,-416.712637,-416.752883,29.49,-1510.1242538421,-1518.732422304,-1527.029346302,-1406.933536337 +gdb_58805,CC(C)C12CC1C(O)C2,3.4823,1.0259,0.92312,1.495,85.76,-0.2443,0.0775,0.3219,1381.3949,0.204633,-388.268254,-388.258471,-388.257526,-388.302602,37.641,-2149.6431485931,-2163.9459612301,-2176.986225759,-1995.2000060041 +gdb_132907,Cc1coc(=O)nc1F,3.1736,1.42867,0.99121,5.7408,63.93,-0.2655,-0.0733,0.1922,1086.9843,0.088289,-497.914967,-497.907422,-497.906477,-497.947446,27.323,-1410.8071493941,-1417.6269172061,-1424.7372216851,-1321.3130708321 +gdb_42499,C#CC(=O)COCC#N,6.47473,0.63205,0.58002,6.7068,71.34,-0.2815,-0.0721,0.2094,1757.0953,0.096987,-436.646499,-436.636942,-436.635998,-436.682531,31.811,-1475.5767458471,-1482.023145804,-1489.727073797,-1381.795525797 +gdb_54144,CC1(C)CC1(C)C(N)=O,2.28682,1.34714,1.19144,3.176,82.75,-0.2377,0.0309,0.2686,1206.9717,0.191901,-404.38351,-404.372854,-404.37191,-404.418652,39.916,-2073.3631545531,-2086.2289715801,-2098.676867613,-1925.7956280771 +gdb_89559,CC1CC2(C1)CC(C)O2,4.78981,0.86744,0.85569,1.5043,86.75,-0.2347,0.0825,0.3173,1504.8305,0.204831,-388.282126,-388.272757,-388.271812,-388.316533,36.048,-2158.3479534411,-2172.9105548041,-2185.950819333,-2003.9418338831 +gdb_747,Cn1cnnc1,9.5155,3.65372,2.68514,5.9568,46.86,-0.2491,0.0168,0.2659,471.1624,0.086813,-281.482892,-281.477525,-281.476581,-281.512576,17.816,-1060.256776652,-1066.66489856,-1072.591721065,-989.769318191 +gdb_15346,CCC1NC1CC#N,6.27068,0.89996,0.85862,4.6483,73.29,-0.2633,0.0375,0.3008,1353.9066,0.15381,-343.980117,-343.971348,-343.970403,-344.014324,31.026,-1712.492768797,-1722.987856822,-1733.063768835,-1593.469999222 +gdb_93909,CC1CCC(C)N=CO1,2.66807,1.32056,1.0623,2.2332,83.6,-0.2375,0.0194,0.257,1243.3163,0.194849,-404.366933,-404.357787,-404.356842,-404.40087,35.099,-2062.9609378601,-2076.774293477,-2089.221562001,-1914.6372630391 +gdb_74354,CC1=CC(CC1)NC=O,4.20214,0.83048,0.75653,4.0257,85.09,-0.2337,0.0164,0.2501,1545.5581,0.171417,-403.19945,-403.190195,-403.189251,-403.23443,33.721,-1958.2064679271,-1970.1743195751,-1981.436223598,-1823.9082467651 +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_78607,CC1C2C3N(C)C2C13C,3.04292,1.41807,1.16976,1.2801,87.23,-0.2022,0.089,0.2912,1165.7858,0.192594,-367.120418,-367.111344,-367.110399,-367.153535,35.24,-2044.946409488,-2058.805573262,-2071.252841786,-1896.364200959 +gdb_55758,CC(=O)CC12CC1OC2,3.98827,0.96976,0.89852,3.6974,75.64,-0.2289,-0.016,0.2128,1348.8725,0.156884,-423.00073,-422.991643,-422.990699,-423.035744,33.022,-1845.778817942,-1856.9635383581,-1867.632446376,-1718.2394962191 +gdb_58295,CC(C)C(C)CC1CO1,2.89471,0.84305,0.72611,1.66,89.54,-0.2616,0.0819,0.3435,1686.3892,0.226758,-389.477982,-389.466987,-389.466043,-389.515192,40.262,-2280.9067362311,-2296.2261134481,-2310.452997496,-2114.8885626281 +gdb_97626,CCC#CC(OC)C#C,2.95165,0.71188,0.60313,0.8739,88.37,-0.2526,0.0154,0.2681,1903.0668,0.155045,-385.810395,-385.799405,-385.798461,-385.848642,37.77,-1863.0177451901,-1873.008943488,-1883.677851506,-1737.763183736 +gdb_68765,CC12CNC(=O)C1(C)N2,2.5085,1.70049,1.20692,4.21,75.87,-0.2262,0.0296,0.2557,1073.0952,0.159672,-419.238973,-419.230105,-419.229161,-419.27204,33.611,-1834.40333479,-1845.724852168,-1856.393760186,-1705.282062878 +gdb_3853,c1(c(nn[nH]1)N)N,3.8287,3.46537,1.84166,3.9564,52.4,-0.2116,0.0146,0.2262,638.4912,0.092885,-352.864008,-352.85753,-352.856586,-352.894137,23.565,-1098.011483146,-1104.61036779,-1111.129558791,-1018.059933947 +gdb_73381,CC12CCC3C1N2C3=O,2.82359,1.70985,1.39036,4.3565,75.07,-0.2356,0.0008,0.2365,985.2407,0.1488,-401.952192,-401.944733,-401.943789,-401.983795,29.628,-1803.3924675191,-1814.7102198431,-1824.786131856,-1680.3461102361 +gdb_122406,COCCN1CC(=O)C1,3.93708,0.80175,0.69072,3.5558,78.02,-0.2274,-0.0181,0.2092,1624.1676,0.168532,-440.25822,-440.248548,-440.247604,-440.293782,34.247,-1858.409319094,-1870.1148719801,-1881.376776003,-1724.220284498 +gdb_84553,CC1C=CC2C3CC12C3,2.75711,1.76007,1.351,0.3456,87.87,-0.2377,0.0166,0.2543,1033.3247,0.184695,-349.893229,-349.885942,-349.884998,-349.924417,30.809,-2051.3300585451,-2065.4226556671,-2077.277555695,-1908.5309729601 +gdb_68294,OC12CC(C1)C21CCC1,2.75674,1.4418,1.35445,1.1558,82.61,-0.2559,0.0796,0.3355,1084.747,0.183078,-387.031935,-387.023792,-387.022847,-387.064391,32.851,-2001.693469136,-2015.2482910451,-2027.102563564,-1859.4340412911 +gdb_45696,O=C1CN=C2OCC2O1,3.71748,1.47574,1.1257,3.4165,62.63,-0.2627,-0.0131,0.2496,1004.8955,0.102383,-473.833156,-473.82635,-473.825406,-473.86466,25.682,-1456.029840497,-1464.201890204,-1471.905818197,-1359.151236023 +gdb_133555,FC(F)(F)C12CC1CN2,2.92062,1.36205,1.23558,2.9674,57.72,-0.2414,0.0673,0.3087,1019.0574,0.110008,-548.270856,-548.263248,-548.262303,-548.303581,28.662,-1440.325800263,-1448.8831404961,-1457.179436985,-1337.7895746451 +gdb_42825,O=C1C2CC1C1CC1O2,2.58867,1.84859,1.6732,2.9704,70.87,-0.2312,-0.026,0.2052,896.7745,0.137474,-421.801722,-421.794927,-421.793983,-421.832684,27.741,-1721.2421267841,-1732.0879923401,-1741.570908348,-1604.5311003651 +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_32625,CCn1ccc(c1O)N,2.95166,1.27476,0.96728,1.3056,79.83,-0.1669,0.0503,0.2173,1251.7572,0.15933,-419.232044,-419.22236,-419.221416,-419.266679,35.625,-1830.055324929,-1840.864794963,-1851.533702981,-1701.9179871291 +gdb_44579,O=C1NC2C3NC3CC12,3.01905,1.63707,1.46379,4.9675,70.91,-0.2381,0.0317,0.2698,941.1198,0.139375,-418.011901,-418.005085,-418.004141,-418.043124,27.498,-1692.256231056,-1703.088291414,-1712.571207422,-1575.34879432 +gdb_9260,CC(CO)CCC#N,5.83654,0.77391,0.71458,3.982,72.58,-0.2768,0.0371,0.3139,1530.5518,0.163933,-365.080938,-365.071178,-365.070234,-365.116145,33.881,-1787.6871722671,-1798.448951617,-1809.118487144,-1662.658514053 +gdb_131990,c1(c(non1)N(=O)=O)N,2.92441,1.65532,1.05807,3.5683,57.97,-0.2735,-0.1168,0.1566,992.6783,0.065376,-521.866339,-521.859193,-521.858249,-521.898383,25.865,-1031.039957612,-1036.3311135,-1042.256053478,-953.632329899 +gdb_20896,CCn1ccc(n1)C,4.59035,1.39299,1.16112,1.8752,75.56,-0.2278,0.0311,0.2589,1084.7639,0.154703,-344.021287,-344.01299,-344.012046,-344.054842,29.718,-1738.327314327,-1749.1185866,-1759.195126122,-1618.895408884 +gdb_51948,C1CC1C(=O)CCC=O,5.92807,0.61231,0.59145,3.8481,79.48,-0.2504,-0.0216,0.2287,1861.3089,0.156649,-423.046782,-423.037042,-423.036097,-423.083416,33.773,-1874.6768624101,-1885.4518194491,-1896.120099958,-1748.154105267 +gdb_90614,CC12OC1C1C(O)CC21,3.32752,1.44426,1.29642,3.0146,74.25,-0.2421,0.0682,0.3103,1046.5302,0.159027,-422.971584,-422.963757,-422.962812,-423.00346,31.595,-1827.4894406281,-1839.464822384,-1850.133102893,-1697.9809956631 +gdb_57788,CC(O)C#CC1NC1C,3.51302,0.70615,0.62121,2.8477,86.86,-0.2411,0.0271,0.2682,1835.4657,0.168763,-403.094146,-403.083628,-403.082684,-403.131359,37.361,-1892.1272601911,-1903.302567972,-1914.564471995,-1759.230266626 +gdb_101068,COC(C)C1(CC1)C#N,2.59486,1.21162,0.96709,4.0403,80.41,-0.2684,0.0336,0.302,1287.9595,0.169136,-403.145916,-403.135951,-403.135007,-403.18098,36.079,-1924.6134011211,-1936.1357213791,-1947.397625402,-1790.3678907151 +gdb_95318,OC1CCC2CCC1O2,2.58261,1.70178,1.47887,2.3553,75.76,-0.2424,0.0701,0.3125,1001.1439,0.186738,-424.253864,-424.246489,-424.245545,-424.285264,30.801,-2004.2800612341,-2018.316182546,-2030.171082574,-1861.1019602131 +gdb_131485,OC1CC1C1=NC=NN1,3.93262,1.21615,1.03533,3.4256,70.83,-0.2411,0.0123,0.2534,1132.1859,0.12711,-434.075149,-434.067718,-434.066774,-434.107385,28.302,-1583.3407489441,-1592.897711014,-1601.787631017,-1473.4463527921 +gdb_85159,CC1NC(=O)C1C(N)=O,2.08167,1.76067,1.05714,1.9501,69.27,-0.2477,0.0141,0.2618,1116.1131,0.13598,-455.209428,-455.200471,-455.199527,-455.243437,32.998,-1679.5303485361,-1689.018284616,-1698.501200624,-1564.115128202 +gdb_81340,CC1=C(C)C2OC1C2O,2.70287,1.38698,1.13373,1.8541,77.95,-0.2253,0.0129,0.2381,1157.3879,0.158329,-422.992631,-422.984013,-422.983069,-423.025555,33.054,-1840.6966225511,-1852.1756446881,-1862.844552706,-1711.8458070181 +gdb_55550,C1CN1C(=O)CC(=O)N,3.31168,1.01148,0.85292,2.792,71.29,-0.2455,-0.0138,0.2317,1343.9131,0.135578,-455.180098,-455.171056,-455.170112,-455.215358,32.324,-1661.125509566,-1670.5601073811,-1680.043023389,-1546.495302991 +gdb_97435,CN=COCC(C)C#C,5.26551,0.59008,0.54824,2.2511,87.39,-0.2512,0.0222,0.2734,2024.4166,0.16707,-403.111674,-403.100724,-403.09978,-403.149343,37.868,-1903.126237943,-1914.030461836,-1925.292365859,-1770.515388482 +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_117180,CCOC(=O)C(O)CC,2.82498,0.86407,0.69992,2.9733,76.76,-0.2641,0.0061,0.2702,1678.8868,0.179709,-461.408653,-461.397771,-461.396827,-461.445813,38.001,-1964.7356990721,-1976.570518812,-1988.42541884,-1824.916026219 +gdb_18102,C1CN2C=NCC2=N1,4.8437,2.08485,1.50189,2.8545,67.84,-0.214,-0.0042,0.2097,804.4763,0.122616,-358.865809,-358.859511,-358.858567,-358.896612,23.303,-1492.501918595,-1501.881295618,-1510.178847125,-1391.091444123 +gdb_44187,O=C1NC2C(CC12)C#C,5.29003,1.01515,0.93053,3.0082,75.97,-0.2496,0.021,0.2706,1219.9217,0.124359,-400.719291,-400.711443,-400.710498,-400.751934,30.009,-1657.587613824,-1666.884159659,-1675.773452153,-1548.564827673 +gdb_4499,Cc1c(oc(n1)C)C,3.42617,1.79983,1.20649,1.4563,72.5,-0.2156,0.0177,0.2333,1016.8696,0.141139,-363.925802,-363.917209,-363.916264,-363.958937,30.221,-1690.680555957,-1700.3975328221,-1709.88044883,-1577.722660867 +gdb_23248,ON=C1C2CC2OC1=N,2.97738,1.54338,1.09777,2.7192,72.28,-0.2444,-0.0452,0.1991,1054.3785,0.113137,-453.89418,-453.88679,-453.885845,-453.926135,28.643,-1482.0520112181,-1490.746148413,-1499.042444902,-1378.71884917 +gdb_39708,C1OC11C2C3C4C2C1N34,4.45913,1.55652,1.52205,1.2899,70.65,-0.2356,0.0642,0.2998,889.1612,0.125618,-400.622453,-400.616399,-400.615455,-400.652706,25.285,-1596.8208972821,-1607.2431942631,-1616.133114266,-1486.2983646211 +gdb_22467,C#CC(=NO)CCC=O,3.38182,0.73454,0.61563,2.7484,77.82,-0.2501,-0.0413,0.2088,1697.9085,0.119875,-437.816552,-437.806575,-437.805631,-437.852866,34.452,-1581.94391391,-1589.9038655751,-1598.793785578,-1474.968689626 +gdb_82643,CC1C2NC3C1(O)C23O,2.38656,1.71211,1.34555,1.8397,71.43,-0.2073,0.0632,0.2705,1019.3938,0.146913,-438.99612,-438.987747,-438.986803,-439.028397,32.959,-1694.2818301081,-1705.0254116971,-1715.10132371,-1571.402390219 +gdb_13336,N=COC1CCC=C1,6.37325,1.10534,0.99564,3.6174,73.48,-0.2498,0.0089,0.2587,1168.5363,0.142923,-363.871158,-363.86341,-363.862465,-363.904694,27.783,-1656.390954161,-1666.638176131,-1676.121092139,-1543.68469018 +gdb_50781,C1CC1CC#CCC=O,7.47747,0.48019,0.46747,2.8536,86.51,-0.2453,-0.0265,0.2188,2297.9799,0.156749,-385.858587,-385.848551,-385.847607,-385.896614,34.53,-1893.258658918,-1903.8485008021,-1914.51740882,-1767.8660454841 +gdb_68532,CC12NC(C=C1)C1OC21,2.65298,1.988,1.70353,1.3172,73.68,-0.2232,0.0134,0.2366,890.554,0.149184,-401.901862,-401.895006,-401.894061,-401.932491,29.059,-1771.809939549,-1783.5060798001,-1793.581364304,-1648.1523885001 +gdb_76599,CC1C(C)N1C(=O)C#N,2.44638,1.40921,1.04465,5.2023,75.58,-0.2748,-0.0583,0.2165,1166.5631,0.134106,-418.018792,-418.009285,-418.008341,-418.053378,33.403,-1696.5803955751,-1705.723829214,-1715.206745222,-1581.783271606 +gdb_83595,CC12COC1C(O)C2=O,2.2653,1.76001,1.27556,3.2675,68.1,-0.2341,-0.0384,0.1956,1027.5844,0.134471,-458.939131,-458.930648,-458.929704,-458.972319,31.375,-1670.7916582021,-1680.5776610571,-1690.0605770651,-1555.2214431451 +gdb_28765,OC1=CC=C2C3CC3N12,3.20883,1.70853,1.2575,1.0734,76.05,-0.1796,0.0283,0.2079,976.5529,0.126072,-400.710413,-400.703484,-400.70254,-400.741495,27.985,-1652.0165889221,-1661.889815528,-1670.779735531,-1542.0142612221 +gdb_126611,CCCn1ccc(n1)N,4.2529,0.84548,0.74628,1.5398,83.91,-0.194,0.0361,0.2301,1576.754,0.172529,-399.358185,-399.348859,-399.347914,-399.39309,34.32,-1896.938999203,-1908.8616702031,-1920.122946717,-1762.2335247 +gdb_53712,CC#CCCCOC=O,5.44951,0.44403,0.42163,4.122,83.09,-0.2526,0.0074,0.2599,2506.6459,0.156091,-423.028324,-423.017344,-423.0164,-423.068306,35.793,-1863.0943012881,-1873.0911471671,-1883.760055185,-1738.6724442771 +gdb_127586,Cn1c(c(cn1)C=O)N,3.43239,1.23651,0.91536,6.0818,76.83,-0.2257,-0.0261,0.1995,1215.4737,0.124958,-434.101382,-434.092597,-434.091653,-434.135071,31.249,-1599.802192541,-1608.509507425,-1617.399427428,-1490.819566966 +gdb_15828,CCCC(C)C1CO1,4.60874,0.94678,0.86327,1.6917,78.7,-0.261,0.0867,0.3477,1422.1234,0.198885,-350.19175,-350.182102,-350.181158,-350.226672,34.766,-2005.4842510051,-2018.9825971041,-2031.431120646,-1860.5284169871 +gdb_56665,CC(C#C)C1(C)CCC1,2.51184,1.21766,1.05182,0.5765,90.86,-0.2561,0.0538,0.3099,1293.2439,0.203637,-351.120479,-351.110312,-351.109368,-351.15505,39.008,-2193.588858881,-2207.6513355711,-2220.692227609,-2039.5416744711 +gdb_98547,CNC(=O)C12CN1CC2,3.3691,1.15172,1.01477,2.4452,77.13,-0.2388,0.0246,0.2634,1248.61,0.159907,-419.195617,-419.186658,-419.185713,-419.229899,32.585,-1807.1970545861,-1818.461468645,-1829.129749154,-1678.838206109 +gdb_14044,C1C2(CO1)COC=N2,5.09948,1.61541,1.50787,2.0396,61.1,-0.2525,0.0105,0.263,844.4262,0.120425,-399.785028,-399.778372,-399.777428,-399.816618,24.138,-1466.0103711421,-1475.1650999431,-1483.46265145,-1365.197912747 +gdb_26557,NC1=C(O)C(=N)C=CO1,2.40798,1.89417,1.06166,2.9831,75.78,-0.1874,-0.0195,0.1678,1052.5693,0.114451,-453.978023,-453.970312,-453.969368,-454.009872,30.161,-1534.664248305,-1543.156955111,-1551.453879109,-1431.264570303 +gdb_84810,OC1C=CCC1C1CO1,2.836,1.42341,1.11325,2.413,75.49,-0.2499,0.0144,0.2643,1123.7463,0.160037,-423.007799,-422.999561,-422.998616,-423.040924,31.532,-1850.214679063,-1861.9321546201,-1872.600435129,-1721.4899928391 +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_94416,CN1CCC11COC1=N,2.42962,1.48559,1.38604,1.6635,76.73,-0.219,0.0166,0.2356,1064.2722,0.159543,-419.179228,-419.170671,-419.169727,-419.212443,31.94,-1796.9128095851,-1808.4294822621,-1819.09839028,-1667.884409005 +gdb_117519,CCOC(C#N)C(N)=N,2.19306,1.11722,0.87192,4.6101,75.2,-0.2536,-0.0022,0.2515,1397.6346,0.146196,-435.275402,-435.265203,-435.264259,-435.311449,35.789,-1708.658688807,-1718.2558114531,-1728.331723466,-1587.784767682 +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_128478,Cc1c(noc1OC)C,3.14546,1.25998,0.91505,2.1467,76.63,-0.2155,0.0186,0.2341,1281.8457,0.145712,-439.090096,-439.080409,-439.079465,-439.12515,33.619,-1753.2526158921,-1763.171650655,-1773.247562668,-1632.1157684961 +gdb_129911,c1c(n(nn1)CCO)N,3.09474,1.30877,0.98374,5.6659,71.26,-0.2051,0.0228,0.228,1171.0594,0.137084,-451.314003,-451.305214,-451.30427,-451.348006,32.092,-1584.276992372,-1593.869722455,-1603.352638463,-1468.497816818 +gdb_59718,CC(O)C1OCC2CC12,3.03169,1.26057,1.00822,1.4536,78.22,-0.2474,0.0754,0.3228,1238.2574,0.182619,-424.220266,-424.211395,-424.210451,-424.253737,34.202,-1983.197013852,-1996.2943817,-2008.149281728,-1841.3184839701 +gdb_35297,C#CC12CC1C(O2)C#N,3.02372,1.26475,1.0334,4.2079,74.14,-0.2561,-0.0187,0.2374,1131.1421,0.099294,-399.473761,-399.465904,-399.46496,-399.506358,29.489,-1503.8579489681,-1511.3717417341,-1519.075669727,-1408.177259175 +gdb_18932,OC1C2CC3C2OC13,3.60869,2.48999,1.99006,0.7877,62.56,-0.2358,0.0635,0.2993,715.9691,0.132813,-383.68629,-383.680438,-383.679494,-383.715876,24.428,-1552.655558844,-1563.203985134,-1572.094532646,-1444.2081984461 +gdb_68234,OC12CC(C1)N1CC1C2,3.15312,1.60227,1.38235,1.1865,77.51,-0.223,0.0738,0.2968,994.9374,0.173246,-403.112789,-403.105541,-403.104597,-403.143764,30.912,-1903.8259104781,-1917.053172689,-1928.315076712,-1767.014515771 +gdb_103800,CC1(C[NH3+])OC1C([O-])=O,2.79729,1.12782,0.9996,4.9486,68.25,-0.2618,0.0071,0.2689,1238.9719,0.145492,-476.213329,-476.20368,-476.202736,-476.248054,35.291,-1693.9065797261,-1703.8488323221,-1713.9247443351,-1572.3072581971 +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_81929,CC1C2OC2C(=O)N1C,2.2394,1.95291,1.17302,4.0349,72.35,-0.2401,0.0074,0.2475,1056.981,0.147713,-439.10817,-439.09973,-439.098786,-439.141105,31.404,-1764.594213558,-1775.2957520441,-1785.371664057,-1642.127674591 +gdb_86078,CC1=CC(C)(O)C(O)C1,2.47994,1.327,1.06328,2.8036,81.0,-0.2483,0.0071,0.2554,1238.4836,0.181013,-424.251062,-424.241471,-424.240527,-424.284782,37.205,-2002.5217810161,-2015.1673423841,-2027.022242412,-1860.7995008751 +gdb_87889,CC1=NCC2(CC2O)O1,3.80521,1.10532,1.00494,2.5855,73.84,-0.2296,0.0311,0.2607,1233.835,0.146654,-439.088158,-439.079455,-439.078511,-439.121652,32.502,-1752.0365034501,-1762.5730070691,-1772.648919082,-1629.920742014 +gdb_78771,OC1C2C3C2(O)CC13O,2.63027,1.58049,1.29288,0.7598,67.69,-0.2418,0.0715,0.3133,1009.2036,0.134606,-458.901777,-458.893704,-458.89276,-458.933632,32.5,-1647.3516870161,-1657.3949685611,-1666.8778845691,-1530.9450024621 +gdb_56591,CC(C(O)C#N)C1CC1,2.96342,1.04739,0.83683,3.5927,79.44,-0.2864,0.0135,0.2999,1388.9485,0.169248,-403.145644,-403.135635,-403.134691,-403.180975,36.403,-1924.4427186731,-1935.937428535,-1947.199332558,-1790.36475317 +gdb_63505,CC1(O)CC1(C=O)C#C,1.9938,1.70235,1.08944,2.0358,77.98,-0.2422,-0.0323,0.2099,1128.165,0.131348,-421.792311,-421.782644,-421.7817,-421.826125,36.051,-1715.3366395851,-1724.380299293,-1733.863215301,-1600.415268834 +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_121683,C(CC(=O)CC#N)CO,7.41604,0.5324,0.50287,6.8334,74.07,-0.2727,-0.0353,0.2374,2071.4005,0.144436,-439.110136,-439.099551,-439.098607,-439.14875,35.269,-1765.8278962521,-1775.183427933,-1785.259339946,-1646.924980896 +gdb_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_72467,CC12CC(CO1)CC=C2,2.60591,1.79594,1.45781,1.5758,82.32,-0.2321,0.017,0.2491,1008.9558,0.184959,-387.117211,-387.109586,-387.108642,-387.148683,31.613,-2055.20492662,-2069.084798191,-2080.939698219,-1912.3280299191 +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_22890,CC1CN=C(N)C1=NO,2.27885,1.59378,1.01991,1.9225,78.77,-0.2199,-0.0325,0.1874,1172.1984,0.148155,-435.252609,-435.243582,-435.242637,-435.286713,34.023,-1694.35587617,-1704.688439364,-1714.763723868,-1572.262705058 +gdb_118784,COCC1(C)OC1(C)C,3.0633,0.97065,0.82944,2.3527,83.68,-0.2514,0.0798,0.3312,1512.0409,0.201068,-425.409357,-425.397906,-425.396962,-425.446287,40.569,-2101.5106982571,-2114.766198373,-2127.807090411,-1948.4317602341 +gdb_21358,c1c[nH]c2c1onc2,5.48549,2.20725,1.57393,4.8924,61.99,-0.22,-0.0135,0.2065,726.0851,0.087396,-377.520764,-377.515322,-377.514378,-377.550081,21.485,-1288.596634099,-1295.8475005941,-1302.366064086,-1206.362207158 +gdb_46537,C1CC2(C1)CC(=O)NC2,3.6299,1.14462,1.04023,3.8323,78.87,-0.2357,0.0363,0.272,1212.7887,0.17316,-403.189662,-403.181595,-403.18065,-403.222485,31.503,-1952.0644098351,-1964.7777421751,-1976.039018689,-1816.4126517601 +gdb_23855,c1nc(=O)c(no1)F,3.42094,2.4953,1.44285,2.9309,47.71,-0.2844,-0.091,0.1934,730.601,0.048327,-474.603125,-474.59732,-474.596376,-474.633506,20.648,-970.709987334,-975.066154812,-979.805730289,-908.774849034 +gdb_101710,CC(CO)OC1CC1O,2.86125,0.97452,0.89631,2.3689,75.42,-0.2344,0.0621,0.2965,1405.7184,0.179968,-461.326157,-461.315994,-461.31505,-461.362142,37.539,-1912.9687166081,-1925.254715319,-1937.109615347,-1772.41172068 +gdb_5526,CCc1c(nc[nH]1)N,3.19732,1.79168,1.24205,2.9623,71.46,-0.1817,0.0366,0.2183,990.4252,0.144067,-360.087533,-360.079285,-360.078341,-360.120541,30.022,-1631.293104197,-1641.2259441581,-1650.709487675,-1517.8953252981 +gdb_45954,C#CC1C(=O)CCC1=O,1.90901,1.74905,1.1986,2.5223,71.6,-0.2409,-0.0553,0.1857,1064.8203,0.110262,-420.634779,-420.626167,-420.625223,-420.670812,30.722,-1616.826511711,-1624.755087926,-1633.052011924,-1516.668545203 +gdb_132539,Cc1cnc(c(n1)N)F,3.17629,1.39609,0.97621,2.1199,73.52,-0.2211,-0.0352,0.186,1137.1772,0.11301,-458.161527,-458.153555,-458.15261,-458.194042,30.046,-1540.983891444,-1549.312818401,-1557.60911489,-1438.03727494 +gdb_2951,OCC1CCCO1,5.60694,1.88302,1.55582,2.7781,59.91,-0.2453,0.0789,0.3242,811.1367,0.150016,-346.859078,-346.852049,-346.851105,-346.890737,25.722,-1564.5870149701,-1575.2847884021,-1584.768959428,-1453.196637362 +gdb_27927,Cc1cc(c(o1)C)C=O,2.4994,1.31929,0.87287,3.5303,80.77,-0.2256,-0.0383,0.1874,1299.3372,0.134454,-421.890159,-421.881158,-421.880214,-421.924131,32.025,-1776.7371402171,-1786.1987209191,-1795.6816369271,-1661.914915888 +gdb_11179,O=C1CCC(O1)C#N,4.04269,1.58718,1.38307,4.5518,57.88,-0.2888,-0.011,0.2778,878.3706,0.096619,-398.65506,-398.648254,-398.647309,-398.686613,24.414,-1384.7969013441,-1392.0803983071,-1399.191330295,-1297.332186888 +gdb_106868,OCC12CC1(OC2)C#N,2.69888,1.24562,1.01901,4.0593,70.87,-0.2611,-0.0127,0.2483,1172.1609,0.123471,-437.84194,-437.833461,-437.832517,-437.875534,30.953,-1597.8751124021,-1606.7750725491,-1615.664992552,-1489.1930636381 +gdb_12530,CC1CCC=CC=C1,3.29779,1.79592,1.22715,0.6114,84.21,-0.2101,-0.0202,0.1899,1027.1197,0.179045,-311.889577,-311.881793,-311.880848,-311.922071,30.263,-1952.886446625,-1965.7779915211,-1977.039895544,-1820.0340061991 +gdb_81178,CC1N2CC1(C2)NC=O,2.64239,1.46977,1.17232,3.5722,76.75,-0.2378,0.019,0.2568,1106.3094,0.159628,-419.155771,-419.147084,-419.14614,-419.190015,32.222,-1782.1933309721,-1793.6284274791,-1804.297335497,-1653.8106371531 +gdb_47680,N=C1CCCOC(=O)O1,2.32368,1.80067,1.20378,3.6594,66.19,-0.2824,-0.0142,0.2683,1024.9872,0.125006,-475.06558,-475.057695,-475.056751,-475.098965,28.865,-1601.5353723991,-1610.807445383,-1619.6973653861,-1492.466150582 +gdb_72963,CC12CNC1C2(N)C#N,2.60547,1.52767,1.20265,4.366,77.25,-0.228,0.0205,0.2485,1076.6926,0.147978,-398.086675,-398.077788,-398.076844,-398.119732,33.547,-1726.9066505271,-1737.3276924901,-1747.403604503,-1604.412501164 +gdb_65986,CC1(COC1=N)N1CC1,2.4941,1.40344,1.33342,3.1079,76.75,-0.2414,0.0249,0.2663,1090.52,0.158695,-419.167848,-419.159145,-419.158201,-419.201229,32.778,-1789.771757165,-1801.196813528,-1811.865721546,-1660.847523079 +gdb_34887,N#CC1C2NC2C11CO1,2.31807,1.74776,1.20809,4.577,69.56,-0.2588,0.0206,0.2793,1014.865,0.112767,-416.740508,-416.73307,-416.732126,-416.772634,28.171,-1522.297300933,-1530.961945205,-1539.258869203,-1419.327466596 +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_55824,NC(=O)CC1C2COC12,3.62934,1.14573,1.01205,3.9922,71.49,-0.2328,0.0364,0.2692,1187.8445,0.14859,-439.071745,-439.06358,-439.062636,-439.104973,31.157,-1741.7371982331,-1752.6113016941,-1762.687213707,-1619.454519403 +gdb_29574,CC1=COC=C1C1CN1,2.8141,1.34349,0.96664,1.6316,77.77,-0.2218,0.0189,0.2407,1212.7466,0.148731,-401.94934,-401.940976,-401.940032,-401.98321,30.863,-1801.6028118511,-1812.35266853,-1822.428580543,-1679.979017471 +gdb_25922,CC(=O)n1cccc1O,2.75743,1.65682,1.04168,3.2539,73.95,-0.1964,-0.0373,0.1591,1092.1811,0.124491,-437.956007,-437.94805,-437.947106,-437.988552,30.294,-1669.453181505,-1678.6807013501,-1687.570621353,-1560.1128758001 +gdb_121308,CCCC1CCOC1=N,2.73218,1.03605,0.86161,2.8649,83.48,-0.2547,0.0295,0.2842,1451.8187,0.195334,-404.382488,-404.373051,-404.372107,-404.417408,34.748,-2072.7218403551,-2086.3525908531,-2098.800486886,-1925.0150068811 +gdb_11288,CC1CNC(C1)C#N,3.74922,1.44677,1.30627,3.1628,71.48,-0.2391,0.0311,0.2702,1007.2874,0.155802,-344.006512,-343.998463,-343.997519,-344.039543,29.45,-1729.055868852,-1740.0027633571,-1750.079302879,-1609.295148693 +gdb_16955,OC1CC2CC1C=C2,3.32154,2.21837,2.02656,1.5691,70.42,-0.2354,0.0104,0.2458,770.7802,0.157149,-347.811109,-347.804791,-347.803847,-347.841112,26.631,-1767.313837564,-1779.347577657,-1789.424117179,-1646.013210319 +gdb_127977,CN=C1ON=C(N)C=C1,4.73095,1.08274,0.88692,3.9439,80.89,-0.2143,-0.0608,0.1535,1272.3535,0.12421,-434.048982,-434.040531,-434.039587,-434.082217,31.289,-1566.920720941,-1575.837623831,-1584.727543834,-1457.65320628 +gdb_43932,O=C1NC23CC(C2)CC13,3.54345,1.50154,1.30876,3.5594,75.99,-0.2492,0.0164,0.2657,995.7712,0.150906,-401.924274,-401.917686,-401.916742,-401.955033,27.812,-1785.873671257,-1797.73798392,-1807.813895933,-1662.297696378 +gdb_6859,CC1(CCCOC1)C,3.08822,1.74233,1.53974,1.2611,77.44,-0.242,0.0771,0.3191,974.3609,0.201471,-350.225965,-350.21774,-350.216795,-350.257694,32.858,-2026.95447144,-2041.3457628461,-2053.793658879,-1879.9950011851 +gdb_23980,c1c(c[nH]c1C#N)C#N,6.23922,0.90095,0.78727,3.8967,77.81,-0.2608,-0.0502,0.2106,1302.4141,0.080405,-394.601518,-394.594278,-394.593334,-394.633568,26.326,-1423.494126356,-1429.617359178,-1436.135295161,-1340.4809607461 +gdb_16589,CN1C2C1C(=O)C2O,3.35397,1.89599,1.54658,1.7107,61.99,-0.2342,-0.0294,0.2048,849.2583,0.117394,-399.750745,-399.74303,-399.742086,-399.782868,28.029,-1444.497480095,-1452.987676865,-1461.285228372,-1344.019483997 +gdb_34719,N#CC1C2C3C=CC2N13,5.35885,1.27604,1.16992,4.6348,74.21,-0.2407,-0.0286,0.2121,1014.303,0.114561,-379.594986,-379.588559,-379.587614,-379.625738,25.837,-1567.656788998,-1576.956472378,-1585.252768867,-1464.080780967 +gdb_41239,C1CC23CC4C(CC24)C13,2.83059,2.02843,1.64402,0.0632,85.63,-0.256,0.0962,0.3522,922.7306,0.186562,-349.892397,-349.886073,-349.885129,-349.92253,28.409,-2050.8079710571,-2065.5048593461,-2077.359759374,-1907.3468634771 +gdb_36819,C(CCC#N)CCC#N,9.14696,0.41992,0.40651,3.8484,81.8,-0.3221,0.0233,0.3454,2483.9709,0.15887,-382.113016,-382.102882,-382.101938,-382.149614,34.606,-1892.0400364401,-1902.5677549331,-1913.236662951,-1765.390522479 +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_105463,C#CCOC1(CC1)CO,2.65694,0.99903,0.8232,2.0096,78.27,-0.2561,0.0263,0.2824,1432.3757,0.155914,-422.953965,-422.94403,-422.943086,-422.989841,36.2,-1816.433359557,-1827.085952341,-1837.754860359,-1689.434950592 +gdb_12673,CC1COC(=N)C1O,2.68193,2.30176,1.52809,2.5289,64.72,-0.2684,0.0193,0.2878,866.6357,0.143087,-401.022703,-401.015004,-401.01406,-401.054497,29.069,-1614.810952803,-1625.088295205,-1634.571838722,-1500.755544472 +gdb_87148,CC1OC1(C)C1(O)CC1,2.71586,1.23319,1.13128,1.4896,78.49,-0.2495,0.0691,0.3185,1222.7626,0.17907,-424.199535,-424.189484,-424.18854,-424.234081,37.857,-1970.1881247731,-1982.545032001,-1994.399932029,-1828.984167066 +gdb_55652,CC(=O)OC(C)(C)C=O,3.11661,1.0274,0.93768,2.0739,72.52,-0.2598,-0.0349,0.2249,1325.3705,0.153813,-460.217735,-460.206931,-460.205987,-460.254547,37.337,-1845.2755557241,-1855.382215678,-1866.051123696,-1718.608471511 +gdb_48958,O=CC12CN3CC1CC23,3.22332,1.63234,1.39564,1.1758,75.63,-0.2272,-0.035,0.1922,960.4569,0.149718,-401.895443,-401.888531,-401.887587,-401.926903,27.723,-1767.781959278,-1779.4429590251,-1789.518871038,-1644.645868208 +gdb_75796,CC1C(=O)CC11CCC1,2.90113,1.24097,1.04853,2.8558,82.81,-0.2348,-0.0149,0.22,1230.4804,0.18144,-387.094556,-387.085558,-387.084614,-387.128502,34.192,-2040.9887102251,-2054.007011939,-2065.861911967,-1899.66427079 +gdb_117230,CCOC(=N)C1CC1O,3.88504,0.84433,0.74455,1.8068,77.19,-0.2525,0.0238,0.2763,1570.6378,0.169445,-440.272456,-440.262462,-440.261518,-440.308821,35.905,-1867.342537218,-1878.846032206,-1890.107936229,-1733.657392349 +gdb_109582,CC1C(O)C(O)C1CO,2.07821,1.49721,1.10859,4.2074,73.54,-0.246,0.0421,0.288,1186.7628,0.181892,-461.344295,-461.334529,-461.333585,-461.378422,36.979,-1924.3504748501,-1936.885594634,-1948.740494662,-1782.6275672001 +gdb_118685,CCCC1(C)C(O)C1O,2.13819,1.08592,0.9599,1.9409,82.2,-0.2271,0.0556,0.2827,1424.1674,0.203323,-425.409499,-425.398702,-425.397758,-425.445049,40.168,-2101.5998045351,-2115.2656955371,-2128.3065875751,-1947.6549040921 +gdb_56306,C#CCCCOC(=O)N,6.95325,0.52603,0.49358,2.197,75.38,-0.2642,0.0532,0.3174,2111.6442,0.145347,-439.09975,-439.089369,-439.088425,-439.136831,36.102,-1759.310587778,-1768.794131295,-1778.870043308,-1639.445701125 +gdb_118406,CCN=C(CO)OCC,1.90508,1.02002,0.70492,1.4202,82.97,-0.2413,0.0258,0.2671,1684.3011,0.191488,-441.488662,-441.477356,-441.476411,-441.527067,39.074,-2002.6711281581,-2015.128436826,-2027.57570535,-1856.8951398771 +gdb_19576,O=C1C2CC1C1OC21,3.53204,2.49122,2.0965,4.0884,59.86,-0.2444,-0.0073,0.2371,688.2339,0.108357,-382.501496,-382.49584,-382.494896,-382.53104,22.982,-1437.038280612,-1445.9325931781,-1453.63714868,-1341.935526608 +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_7574,NC1(C[NH2+]C1)C([O-])=O,3.02646,2.12602,1.54075,5.1344,60.52,-0.2436,0.0161,0.2597,840.7866,0.132183,-417.063636,-417.056215,-417.055271,-417.095137,28.278,-1491.892607356,-1501.4552170071,-1510.345764519,-1384.030712855 +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_113077,CCC1OC(CC)C1C,2.19464,1.10899,0.86322,1.5801,89.32,-0.2372,0.0825,0.3197,1520.0055,0.2276,-389.492984,-389.482177,-389.481232,-389.529731,39.524,-2290.320626249,-2305.757975158,-2319.984231697,-2124.011915979 +gdb_94158,CC(=O)C1(O)CCC1O,2.17927,1.51378,1.29913,3.5713,71.44,-0.2385,-0.0286,0.2099,1099.1239,0.156419,-460.170087,-460.160463,-460.159519,-460.204582,35.849,-1815.3760068921,-1826.223127466,-1836.892035484,-1687.254984326 +gdb_124432,CC(C#N)N1C=NN=C1,3.38321,1.16336,1.0295,5.4042,70.04,-0.2643,-0.007,0.2572,1155.1103,0.113743,-413.006582,-412.998499,-412.997555,-413.040477,28.531,-1528.38602076,-1536.645294218,-1544.942218216,-1426.1660596781 +gdb_53275,CC#CC1CN1C(N)=O,2.69557,1.05041,0.8582,3.0377,79.07,-0.2357,0.0331,0.2688,1391.2934,0.134479,-417.992333,-417.982518,-417.981574,-418.028678,34.241,-1679.977134944,-1688.9272958111,-1698.4102118191,-1566.2837993061 +gdb_97869,C#CC#CCC#CCO,4.57333,0.48172,0.44761,1.626,91.92,-0.2447,-0.0159,0.2288,2316.7751,0.108908,-383.390917,-383.380653,-383.379709,-383.428438,34.888,-1600.4767647161,-1607.3693235721,-1615.66624757,-1501.5085552721 +gdb_89280,CC12CC(O)C1C(=O)C2,2.14081,1.77402,1.16818,4.1825,75.8,-0.2332,-0.0154,0.2177,1098.9537,0.157438,-423.019156,-423.010371,-423.009426,-423.052844,33.578,-1857.3412987761,-1868.7155269101,-1879.3838074191,-1728.969900119 +gdb_79280,CC1C2C3OC1C(=O)C23,2.99571,1.65715,1.48875,3.1672,70.45,-0.2252,-0.0175,0.2077,944.0217,0.137512,-421.837071,-421.830135,-421.829191,-421.868238,27.905,-1743.4239424251,-1754.181329212,-1763.66424522,-1626.841555351 +gdb_7021,N=COC(=O)CC#C,9.1711,0.93191,0.85031,0.3969,63.28,-0.2766,-0.0289,0.2478,1255.9508,0.092575,-398.593011,-398.584585,-398.583641,-398.627,28.495,-1345.860595403,-1352.127527786,-1359.239087283,-1259.924492871 +gdb_115289,CC1=C(C)C(CO)CC1,2.57915,1.21005,0.86977,1.2416,89.87,-0.213,0.0403,0.2534,1397.4468,0.204871,-388.315857,-388.305543,-388.304599,-388.351012,38.028,-2179.5144595201,-2193.4840648781,-2206.524956916,-2025.5777166941 +gdb_18074,O=COC1C2CCC12,4.63221,1.38973,1.31881,4.1194,65.04,-0.2679,0.004,0.2719,961.6866,0.130626,-383.726918,-383.719676,-383.718732,-383.759036,26.421,-1578.1499944961,-1587.826183276,-1596.716730788,-1471.291486886 +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_85472,CC1NC(=O)OC1C#C,2.991,1.31852,1.0329,4.9417,70.78,-0.2662,0.0118,0.278,1139.8308,0.123945,-437.90243,-437.894025,-437.893081,-437.935551,31.357,-1635.833131812,-1644.779527625,-1653.669447628,-1526.854271291 +gdb_102478,CCN(CC)C(=O)NC,1.92555,1.25843,0.8509,3.6929,84.64,-0.2225,0.0646,0.2871,1478.4078,0.204109,-421.649068,-421.63737,-421.636426,-421.687568,40.2,-2091.056398317,-2104.156276201,-2117.197168239,-1938.602459258 +gdb_2612,C#CCCCC#N,11.91652,0.95161,0.89581,3.6757,64.06,-0.2743,0.0209,0.2953,1189.673,0.112156,-287.426977,-287.419156,-287.418211,-287.459368,26.995,-1418.5299026571,-1426.065658238,-1433.77021374,-1327.85924472 +gdb_105004,CCC1(CO1)C(C)C#C,2.21504,1.18205,1.07107,1.1758,83.64,-0.2568,0.0486,0.3054,1300.824,0.179337,-387.043919,-387.033607,-387.032663,-387.079286,38.154,-2009.2135369921,-2021.4072918801,-2033.262191908,-1868.7807878461 +gdb_31055,CNc1cc(oc1N)N,2.49496,1.30285,0.87736,1.9733,78.46,-0.1597,0.0503,0.21,1312.3623,0.148497,-435.277586,-435.268106,-435.267162,-435.311736,35.083,-1710.029168463,-1720.07747008,-1730.153382093,-1587.964862765 +gdb_105109,COC1(CC1)C2COC2,2.74781,1.20233,1.04004,2.9739,78.42,-0.2352,0.0762,0.3115,1258.5328,0.181371,-424.169109,-424.159749,-424.158805,-424.204189,34.243,-1951.0955359391,-1963.886051886,-1975.740951914,-1810.226668038 +gdb_55499,CC(=[NH2+])NC(=N)C([O-])=O,3.4028,1.05949,0.81208,11.6833,71.02,-0.211,-0.0716,0.1394,1342.4026,0.122573,-471.254799,-471.245631,-471.244687,-471.289789,32.28,-1559.396888031,-1567.8632394591,-1576.753159462,-1450.974627993 +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_67310,CC12C3CC1N3C2C#N,3.10828,1.48089,1.22548,4.6871,77.29,-0.2537,0.009,0.2627,1041.7367,0.136085,-380.790692,-380.783058,-380.782114,-380.822703,29.46,-1690.121445438,-1700.440830943,-1709.923746951,-1573.9645094661 +gdb_66870,OC12C3N=C4OC(C13)C24,3.78795,1.83948,1.61825,2.9801,63.84,-0.2096,-0.0601,0.1494,809.8709,0.1,-436.536276,-436.530004,-436.52906,-436.566426,26.224,-1406.41082134,-1414.9185883621,-1422.6225163551,-1308.938593352 +gdb_38272,C1N2CC11CCOCC21,3.13462,1.63637,1.34267,1.8596,78.41,-0.2257,0.0715,0.2972,1004.3807,0.174779,-403.060303,-403.053532,-403.052588,-403.091098,28.768,-1870.890473104,-1884.4170571081,-1895.678961131,-1733.966126777 +gdb_48893,O=CC12CC3C1CN3C2,3.64494,1.40974,1.32979,2.1728,76.88,-0.2361,-0.0275,0.2086,1002.9435,0.149574,-401.895993,-401.889076,-401.888132,-401.927509,27.75,-1768.127089228,-1779.7849514301,-1789.860863443,-1645.0261386621 +gdb_183,C1C(=NO)CO1,10.19354,2.53906,2.08688,1.1556,46.34,-0.2498,-0.0046,0.2452,562.026,0.084017,-322.351046,-322.345309,-322.344365,-322.380266,19.932,-1001.721482114,-1007.897425692,-1013.824248197,-931.047025971 +gdb_123039,OCCCCC1CC1O,4.95691,0.49772,0.47644,2.3868,83.36,-0.2525,0.0815,0.334,2303.1986,0.203965,-425.403001,-425.392107,-425.391162,-425.44031,38.912,-2097.5222510531,-2111.127273682,-2124.167538211,-1944.681138941 +gdb_80864,CC1CC2CC1(C)C2O,2.09352,1.6503,1.40702,1.4648,84.35,-0.247,0.0678,0.3148,1106.8198,0.206627,-388.293274,-388.284314,-388.28337,-388.325946,36.111,-2165.3434237731,-2180.1626763171,-2193.203568355,-2009.8485761001 +gdb_97760,OCC#CC1CC(=O)N1,6.00423,0.58257,0.57815,2.5223,76.22,-0.252,0.0137,0.2657,1873.5812,0.123092,-437.86557,-437.856187,-437.855243,-437.901925,32.439,-1612.7031500721,-1621.035842083,-1629.925762086,-1505.7536536571 +gdb_9024,NC(C#C)C#CC#N,4.61834,0.93541,0.80227,5.3708,74.16,-0.2731,-0.0507,0.2225,1315.0369,0.082709,-340.31723,-340.308903,-340.307959,-340.350451,28.999,-1297.553070056,-1302.994200595,-1309.512764087,-1218.024461923 +gdb_49666,O=CN1C2CN3CC3C12,4.18152,1.19563,1.09629,2.3732,73.9,-0.2353,-0.0068,0.2285,1111.8431,0.137544,-417.973443,-417.966249,-417.965305,-418.005269,27.867,-1668.123489934,-1678.7183518901,-1688.201267898,-1551.594441125 +gdb_25689,CC#Cc1cc([nH]c1)N,6.29979,0.71664,0.64762,1.882,90.82,-0.1825,0.0276,0.2101,1709.444,0.136435,-380.886775,-380.877256,-380.876312,-380.923537,33.683,-1750.414392685,-1759.5509237251,-1769.033839733,-1637.2387519721 +gdb_95917,CC1COCC1(O)C#C,2.31558,1.50431,1.18356,1.6829,76.99,-0.2449,0.0303,0.2752,1122.8117,0.157212,-422.992967,-422.983411,-422.982467,-423.027148,35.47,-1840.9074655751,-1851.79788427,-1862.466792288,-1712.845428855 +gdb_17383,C1C2CC3(CCC3)C12,4.37646,1.65862,1.54209,0.2208,78.35,-0.2455,0.0921,0.3376,922.9812,0.17855,-311.829213,-311.822135,-311.821191,-311.86028,28.667,-1915.007493349,-1928.3420595991,-1939.604591131,-1781.25959758 +gdb_46501,N=C1CNC2(CC2)CO1,3.74999,1.23943,1.06713,3.0147,77.53,-0.2333,0.0216,0.2549,1159.4096,0.16166,-419.196956,-419.189007,-419.188063,-419.229543,31.125,-1808.037289137,-1819.935487286,-1830.604395304,-1678.614812905 +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_124596,CC(C)n1cn[nH]c1=O,2.66304,1.34062,1.10817,2.8212,72.82,-0.2197,0.0179,0.2376,1162.6855,0.148569,-435.318668,-435.309801,-435.308856,-435.352864,32.381,-1735.808493201,-1746.241457835,-1756.316742339,-1613.773052917 +gdb_132402,c1c(nc(nc1F)O)O,2.06605,1.83771,0.9726,3.3397,59.5,-0.2571,-0.0218,0.2354,1066.0252,0.07906,-513.995877,-513.989175,-513.98823,-514.027141,25.809,-1312.97473124,-1319.434308886,-1325.95161736,-1229.0956032101 +gdb_39156,C1NC2=NCC3OC1C23,2.94098,2.17382,1.54902,3.6162,71.27,-0.2401,-0.0136,0.2265,864.1646,0.139886,-417.971608,-417.965424,-417.96448,-418.001945,25.79,-1666.972010919,-1678.200656965,-1687.683572973,-1549.508601209 +gdb_100879,CCC(C)C(NC)C#N,2.42365,0.96683,0.84222,4.2276,86.67,-0.2434,0.03,0.2733,1540.1849,0.204349,-384.482049,-384.470885,-384.469941,-384.518469,39.867,-2122.9263254091,-2136.3619206081,-2149.402812646,-1969.423191302 +gdb_5852,CCC(C)C(C)(C)O,2.76569,1.36867,1.19329,1.2664,81.06,-0.2581,0.0685,0.3266,1194.7435,0.220336,-351.421074,-351.410365,-351.40942,-351.455793,40.264,-2149.044505007,-2163.6541695451,-2177.288057588,-1990.5903248901 +gdb_107568,COC12CC1OC=NC2,2.87946,1.43247,1.2647,1.5826,71.68,-0.2353,0.0235,0.2588,1061.5641,0.14797,-439.062901,-439.054726,-439.053782,-439.095841,30.719,-1736.1875086371,-1747.055337008,-1757.131249021,-1613.724107215 +gdb_47119,N=C1NC(=CCO1)C#C,3.30237,1.26351,0.93358,2.8254,79.84,-0.2166,-0.0328,0.1837,1187.708,0.113096,-416.79669,-416.788635,-416.787691,-416.829476,30.396,-1557.552011571,-1565.82948279,-1574.126406788,-1454.996333174 +gdb_48991,O=CC12COC(C1)OC2,3.2998,1.44776,1.2804,2.0039,67.45,-0.2618,-0.0398,0.222,998.9326,0.137371,-458.973478,-458.966262,-458.965318,-459.005382,27.831,-1692.3447098251,-1702.925766583,-1712.408682591,-1575.968773212 +gdb_24198,C1C2CN1C1=C2NC=N1,4.17676,1.65049,1.4238,5.0674,74.2,-0.1964,0.0265,0.2229,906.4631,0.128872,-396.874433,-396.868236,-396.867292,-396.905698,25.14,-1594.065505263,-1604.3974409481,-1613.287360951,-1483.817821544 +gdb_79674,OC1C2N3CC3C12C#N,2.74471,1.5408,1.20625,4.3281,71.01,-0.2475,-0.0042,0.2433,1018.9333,0.11245,-416.716067,-416.708456,-416.707512,-416.748006,29.204,-1506.9603534641,-1515.5164386791,-1523.813362677,-1403.873174944 +gdb_56587,CC(C(N)C#N)N1CC1,3.17762,1.0347,0.85938,4.848,80.16,-0.2506,0.0281,0.2787,1366.4248,0.170786,-399.299669,-399.28995,-399.289006,-399.334382,35.889,-1860.219682559,-1871.895742522,-1883.157646545,-1725.393726328 +gdb_118960,CCCC1(C)OCC1C,2.32763,1.02102,0.9389,1.6174,88.94,-0.2382,0.0817,0.3199,1491.4433,0.227044,-389.491683,-389.480844,-389.479899,-389.527662,40.024,-2289.5042370401,-2304.9215056611,-2319.1477622,-2122.7135998581 +gdb_2788,COC1COC1=O,4.46035,2.38486,1.65869,3.3045,50.33,-0.2558,-0.0038,0.252,723.4941,0.101175,-381.595252,-381.588423,-381.587479,-381.626469,23.279,-1263.0432126011,-1270.311649348,-1277.423836354,-1177.861375887 +gdb_1550,COCC(N)C#N,4.02389,1.71718,1.27815,3.3999,58.33,-0.2689,0.0263,0.2952,925.5466,0.124531,-341.825957,-341.817654,-341.816709,-341.85896,27.997,-1383.2707994561,-1391.391393425,-1399.688944932,-1285.73456555 +gdb_118162,OCCC(O)C1CCO1,4.29925,0.74632,0.71682,1.5584,75.28,-0.2537,0.0709,0.3246,1639.0526,0.181562,-461.335394,-461.325452,-461.324508,-461.371081,35.699,-1918.7650172411,-1931.189695441,-1943.044595469,-1778.021023631 +gdb_58525,CC(C)C1(C)CN=CO1,2.47975,1.44889,1.23051,1.9357,80.87,-0.2441,0.0283,0.2724,1153.2235,0.193774,-404.378695,-404.3692,-404.368256,-404.412722,36.145,-2070.3416987181,-2083.9360536941,-2096.383949727,-1922.0744997071 +gdb_101840,CCC(C)OCC1CO1,3.65076,0.80371,0.69711,1.4036,83.39,-0.2466,0.0843,0.331,1688.8426,0.203072,-425.4013,-425.390656,-425.389712,-425.438278,38.17,-2096.4548582441,-2110.216758123,-2123.257650161,-1943.4060406531 +gdb_50682,O=CC1OCCC1C#N,2.14287,1.59235,1.10354,4.658,68.87,-0.2641,-0.0435,0.2206,1103.1008,0.123944,-437.905397,-437.896868,-437.895923,-437.939841,29.671,-1637.6949510151,-1646.563535712,-1655.452828206,-1529.546284901 +gdb_132507,Cc1ccc(nc1F)N,3.10898,1.37296,0.95866,2.86,77.34,-0.2083,-0.0095,0.1988,1170.9261,0.125022,-442.116052,-442.107942,-442.106997,-442.148719,30.815,-1661.0520910131,-1670.183601981,-1679.072894475,-1551.8234819101 +gdb_59130,CC(C)C1C2C3CN2C13,3.98922,1.08316,0.99172,1.7671,86.48,-0.2282,0.0728,0.301,1305.5719,0.194063,-367.117925,-367.109384,-367.10844,-367.151118,33.39,-2043.3820295511,-2057.5756556221,-2070.023551655,-1894.8475117061 +gdb_35037,N#CC1C2CNC1CN2,3.13666,1.42997,1.39096,4.7032,75.2,-0.2314,0.0352,0.2667,1001.4794,0.152495,-398.132871,-398.125694,-398.124749,-398.164392,28.593,-1755.895056291,-1767.389138644,-1777.464423148,-1632.437053104 +gdb_39120,C1CC(O1)C12CCC1O2,3.81133,1.14675,1.07096,1.0178,75.54,-0.2465,0.0649,0.3114,1194.3975,0.159322,-422.966778,-422.958734,-422.95779,-423.000172,30.195,-1824.473632374,-1836.312844677,-1846.981752695,-1695.9177460711 +gdb_115874,CCC1CCC2OC12C,2.39993,1.38638,1.02572,1.7432,84.9,-0.2498,0.0856,0.3354,1280.2964,0.20575,-388.30609,-388.296754,-388.29581,-388.33991,35.965,-2173.385579117,-2187.9688882771,-2201.009780315,-2018.611111776 +gdb_60914,CN(C=O)C1=CCOC1,3.88367,1.02353,0.8226,2.4707,79.23,-0.2234,-0.0096,0.2138,1350.5414,0.147789,-439.109862,-439.101042,-439.100098,-439.14389,31.476,-1765.6559587861,-1776.119043852,-1786.194955865,-1643.875287156 +gdb_68514,CC12OC(C3NC13)C2=O,2.65514,1.88287,1.45342,2.8263,68.24,-0.2454,-0.0105,0.2349,925.0559,0.124194,-437.832326,-437.825029,-437.824085,-437.863887,28.611,-1591.8422408761,-1601.483916661,-1610.373836664,-1481.8844663151 +gdb_8635,CCC(C#N)(C#N)N,2.48075,1.77544,1.39024,3.9476,65.88,-0.2957,-0.0178,0.2779,953.569,0.117902,-358.857115,-358.848226,-358.847282,-358.890318,31.32,-1487.046355349,-1494.799856553,-1503.09740806,-1387.141902477 +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_821,CC(=NO)C1CO1,6.64696,1.61865,1.43804,1.5017,57.93,-0.2458,-0.0027,0.2432,829.7464,0.111634,-361.650084,-361.642701,-361.641757,-361.681597,26.237,-1285.179847594,-1292.989197099,-1300.69438011,-1193.446189411 +gdb_86350,CC1CC(C)N1CC#N,2.39802,1.19302,0.88202,4.2987,84.3,-0.2371,0.0252,0.2623,1369.9253,0.181341,-383.272485,-383.262665,-383.261721,-383.307542,35.84,-1991.7656492471,-2004.2675110541,-2016.122411082,-1850.7781821451 +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_92772,OC1CC=C(C1)C1CN1,3.49412,1.02838,0.91178,2.2323,83.11,-0.2198,0.0197,0.2395,1336.128,0.172215,-403.130255,-403.121704,-403.12076,-403.163892,32.704,-1914.785982672,-1927.1956006561,-1938.457504679,-1779.645016923 +gdb_35289,N#CC1NC1CN1CC1,3.47577,0.91689,0.82317,3.6987,77.63,-0.2421,0.0134,0.2555,1412.5568,0.148163,-398.075971,-398.067297,-398.066353,-398.110409,31.514,-1720.189794191,-1730.744495571,-1740.820407584,-1598.562234757 +gdb_11164,N=C1CCC(O1)C#N,4.01062,1.58547,1.38578,3.552,62.93,-0.2824,0.0017,0.2841,895.5916,0.108807,-378.753966,-378.747019,-378.746075,-378.785588,25.357,-1434.590368003,-1442.6739389411,-1450.378494443,-1340.431387535 +gdb_127217,Cn1c(=O)nnoc1=O,2.42385,2.0467,1.11746,1.9591,58.98,-0.3041,-0.1171,0.187,967.6443,0.075663,-505.945366,-505.937361,-505.936417,-505.979268,27.316,-1229.234282699,-1234.875588609,-1241.393524592,-1146.615192741 +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_66943,CC12C3CC(N13)C21CO1,2.58647,1.94404,1.3921,2.8781,75.25,-0.2406,0.0795,0.3201,969.495,0.147634,-401.867938,-401.86041,-401.859466,-401.899571,29.779,-1750.522324233,-1761.7967784361,-1771.872690449,-1627.49479222 +gdb_105585,OCC1(COC1=N)C#C,1.95308,1.62515,1.29935,2.5853,71.88,-0.2629,0.0056,0.2685,1061.1419,0.123,-437.837323,-437.828587,-437.827643,-437.870742,32.3,-1594.9779033491,-1603.7165936831,-1612.6065136861,-1486.18604051 +gdb_14284,CC1C2NC(=O)OC12,3.7867,1.8653,1.77923,4.7459,60.15,-0.2494,0.0486,0.298,799.4153,0.120068,-399.83216,-399.825188,-399.824244,-399.863421,26.084,-1495.58612533,-1504.5425612871,-1512.8401127941,-1394.567216474 +gdb_59378,CC(O)C1CC(C1)C#N,4.46176,0.80017,0.72218,4.4649,80.33,-0.2772,0.0287,0.3058,1556.7888,0.170299,-403.15676,-403.147194,-403.14625,-403.191546,35.216,-1931.4181087171,-1943.1908050661,-1954.452709089,-1796.998150809 +gdb_17932,CC12C3CN=C1OC23,3.30655,2.48902,2.02509,3.8759,65.69,-0.2154,-0.0545,0.1608,732.4331,0.117532,-362.525854,-362.519212,-362.518268,-362.556224,25.938,-1440.052206339,-1449.216347775,-1457.513899282,-1338.730210636 +gdb_90573,OC1CC2C(OC=O)C12,2.88833,1.21691,1.0564,4.3597,68.91,-0.2642,-0.0085,0.2557,1165.0125,0.135545,-458.94667,-458.938464,-458.93752,-458.980294,30.385,-1675.5224485531,-1685.4822714011,-1694.9651874091,-1560.22582742 +gdb_93784,CC1CCC(C)C(=N)O1,2.29106,1.44835,1.07062,3.1082,83.78,-0.2518,0.0259,0.2777,1237.8074,0.195202,-404.38501,-404.375785,-404.374841,-404.418922,35.304,-2074.3044180531,-2088.0682004591,-2100.516096492,-1925.9650555071 +gdb_124814,CC(O)C1=NON=C1O,2.64412,1.40734,1.01029,2.9253,63.05,-0.2752,-0.0427,0.2326,1134.9587,0.111244,-491.040174,-491.031653,-491.030709,-491.073773,30.93,-1436.988707401,-1444.972504408,-1453.269428406,-1334.431146477 +gdb_101284,COC(C)C1CC1C#N,2.16339,1.47396,1.00762,4.0449,80.0,-0.2578,0.0359,0.2937,1235.8498,0.169431,-403.145066,-403.135143,-403.134199,-403.18025,35.64,-1924.0800184711,-1935.6286941071,-1946.89059813,-1789.9098091451 +gdb_125640,Cc1c2cc[nH]c2[nH]n1,3.44644,1.59261,1.09666,3.4572,77.16,-0.1938,0.03,0.2239,1055.2608,0.127017,-396.963173,-396.955297,-396.954353,-396.995382,29.566,-1649.750653923,-1659.029001997,-1667.918922,-1540.0953387 +gdb_1692,CCC(C)C(C)O,4.18316,1.50735,1.39462,1.399,70.52,-0.2591,0.0702,0.3293,1003.9967,0.192703,-312.130526,-312.121063,-312.120119,-312.164135,34.351,-1870.913690937,-1883.638945948,-1895.495100994,-1734.261056007 +gdb_78975,OC1C2C3C4C2CC1N34,3.08055,2.00778,1.75985,1.8474,72.19,-0.2432,0.0756,0.3188,842.3945,0.151391,-401.909832,-401.903717,-401.902773,-401.939894,26.632,-1776.8111862791,-1788.9723106991,-1799.048222712,-1652.7978376271 +gdb_98563,CCC(=O)C1=CNCC1,4.06026,0.93064,0.77366,4.2749,86.64,-0.1993,-0.0216,0.1777,1493.2343,0.171314,-403.187728,-403.178356,-403.177412,-403.222636,33.896,-1950.8508074291,-1962.745240524,-1974.007144547,-1816.5074056191 +gdb_17951,OC12C3CCC1OC23,3.24822,2.26699,2.09753,0.8729,62.81,-0.2215,0.0701,0.2916,742.4748,0.131979,-383.69911,-383.692827,-383.691883,-383.729121,25.605,-1560.7002242241,-1570.9781941351,-1579.868741647,-1452.519555151 +gdb_59479,CC(O)C1NC1C1CC1,2.6421,1.13825,0.89811,2.1873,82.69,-0.2451,0.0699,0.315,1380.9597,0.193533,-404.30419,-404.29439,-404.293446,-404.339355,36.826,-2023.589140673,-2036.992105404,-2049.440001437,-1876.036046904 +gdb_98535,OCC(=O)C12CN(C1)C2,3.77524,1.03481,0.93111,3.4291,72.68,-0.224,-0.025,0.199,1277.5078,0.146875,-438.999858,-438.991188,-438.990244,-439.034834,31.397,-1696.6274587501,-1707.1846701661,-1717.2605821791,-1575.441665652 +gdb_74101,NC1=CC(=O)C2CC1N2,2.62543,1.71943,1.23083,5.845,77.14,-0.2128,-0.0197,0.1931,1016.8321,0.139119,-418.008489,-418.001216,-418.000272,-418.039875,29.5,-1690.115170348,-1700.660459093,-1710.143375101,-1573.310017579 +gdb_127025,CCOc1ncn(n1)C,6.3692,0.83562,0.7491,2.464,76.43,-0.2228,0.0149,0.2377,1536.6427,0.148309,-435.293885,-435.284816,-435.283872,-435.328583,31.644,-1720.256937654,-1730.56314547,-1740.639057483,-1598.5365068881 +gdb_129847,NC1=CC(O)=NNC1=N,3.25566,1.40092,0.97962,0.497,75.3,-0.1878,-0.0213,0.1664,1121.9651,0.115031,-450.155924,-450.147999,-450.147055,-450.188008,31.01,-1485.423617075,-1493.781409446,-1502.0783334441,-1381.811213522 +gdb_1045,CNc1ccco1,7.31556,2.06921,1.66088,1.5031,60.74,-0.1783,0.0405,0.2189,737.9509,0.114677,-324.594534,-324.587887,-324.586943,-324.625443,24.03,-1386.997575407,-1395.2693990451,-1402.974582056,-1295.14092546 +gdb_41842,C1OC2CC3CC1C2O3,2.84465,2.00049,1.71233,1.052,72.1,-0.2394,0.0794,0.3188,875.483,0.164224,-423.048972,-423.042759,-423.041815,-423.079481,26.354,-1876.0511071201,-1889.039288402,-1899.70819642,-1745.6848573521 +gdb_24707,c1c2c(ncn1)OCO2,4.01106,1.68491,1.19572,2.9045,66.25,-0.2372,-0.0311,0.2061,932.8003,0.092911,-452.794425,-452.788239,-452.787295,-452.825466,23.112,-1419.797470837,-1427.47002338,-1434.580955368,-1329.2617273351 +gdb_64502,OC1(C2CO2)C2CC1O2,3.68762,1.33118,1.18063,0.8638,68.42,-0.2439,0.0691,0.313,1059.8627,0.135274,-458.861099,-458.853683,-458.852739,-458.892953,29.491,-1621.8258759141,-1632.281430872,-1641.76434688,-1505.418563851 +gdb_83100,CC1C2OC=NC2C1=O,2.49576,1.84647,1.32124,3.2895,68.6,-0.2403,-0.0361,0.2042,970.1175,0.124743,-437.903418,-437.895799,-437.894854,-437.935998,28.209,-1636.453110704,-1645.892728591,-1654.782021085,-1527.134767814 +gdb_33,C#CCO,35.11615,4.66117,4.22354,1.7211,33.1,-0.2595,0.0277,0.2872,300.0993,0.060632,-191.810916,-191.806025,-191.805081,-191.837634,15.855,-756.103791861,-760.144949821,-764.294039329,-709.363156487 +gdb_45492,O=C1NC2CCN3C2C13,3.0258,1.76612,1.5646,4.0198,70.68,-0.2411,0.0091,0.2501,900.4753,0.140248,-418.029376,-418.022954,-418.02201,-418.060043,26.517,-1703.2219508311,-1714.301249735,-1723.784165743,-1585.965619091 +gdb_37120,C1C23CCOC12C1NC31,3.65619,1.6146,1.52416,1.9475,73.6,-0.1928,0.0724,0.2652,927.4004,0.149515,-401.844328,-401.83762,-401.836676,-401.874953,28.294,-1735.7068367431,-1747.4958483261,-1757.571760339,-1612.046775658 +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_70294,CC12CC1CC1(CO1)C2,3.42768,1.28096,1.16512,1.8111,82.14,-0.256,0.083,0.3391,1156.3935,0.183018,-387.080658,-387.072492,-387.071548,-387.112873,32.997,-2032.2675901431,-2045.8079793451,-2057.662879373,-1889.8569326291 +gdb_22972,[O-]N=C(C#N)C1C[NH2+]C1,2.76481,1.21573,0.96662,7.2607,76.64,-0.2352,-0.0716,0.1637,1209.7813,0.125855,-433.989832,-433.981707,-433.980763,-434.023133,29.411,-1529.803563591,-1538.925034415,-1547.814954418,-1420.577464524 +gdb_1041,CCc1cnco1,7.07354,1.93836,1.66451,2.097,58.91,-0.2358,0.0065,0.2423,754.0224,0.11492,-324.616343,-324.609931,-324.608986,-324.64706,22.821,-1400.682919188,-1409.1022074411,-1416.806762943,-1308.7057875131 +gdb_104915,CCC1(OC1(C)C)C#N,2.11689,1.48736,1.01421,4.0129,80.41,-0.2877,0.009,0.2966,1253.2024,0.167475,-403.1611,-403.150688,-403.149743,-403.196328,37.573,-1934.141497777,-1945.383321512,-1956.644598026,-1799.998898847 +gdb_9490,CC1NCC1(O)C#N,3.04443,1.69111,1.51929,2.5459,65.62,-0.2431,0.0121,0.2552,910.75,0.12978,-379.906384,-379.898111,-379.897166,-379.938832,30.24,-1529.891414851,-1538.920014343,-1547.809934346,-1422.879795045 +gdb_244,CC(=O)OC=N,9.62372,2.25349,1.84676,0.9137,45.91,-0.2768,-0.0235,0.2533,633.5112,0.083216,-322.464725,-322.458133,-322.457189,-322.495484,21.339,-1073.056077725,-1078.695501108,-1084.622323613,-1003.347357933 +gdb_111310,CCC1C2CC2C1(C)O,2.24863,1.33142,1.11493,1.1875,85.1,-0.2401,0.0742,0.3143,1260.9659,0.204263,-388.267697,-388.257948,-388.257004,-388.301719,37.94,-2149.2936260801,-2163.6177740231,-2176.658666061,-1994.6459155571 +gdb_4235,CC(O)C(F)(F)F,3.49806,2.41324,1.97382,1.7532,39.45,-0.2918,0.0719,0.3637,666.4632,0.085292,-492.026657,-492.019416,-492.018471,-492.058075,25.601,-1107.0557703631,-1113.176493149,-1119.695056641,-1028.691191425 +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_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_117794,COC(C)(CCO)C#C,2.18809,1.03377,0.95586,0.64,80.91,-0.2576,0.0394,0.2969,1396.767,0.177975,-424.173502,-424.162246,-424.161302,-424.209809,40.397,-1953.8521829761,-1965.4529418591,-1977.307841887,-1813.753268618 +gdb_109303,CC1(CCC=C1CO)C,2.17241,1.35788,1.03787,1.4403,87.54,-0.223,0.0367,0.2597,1288.711,0.204728,-388.307555,-388.29748,-388.296536,-388.342131,38.135,-2174.304879802,-2188.4244598111,-2201.465351849,-2020.0048092651 +gdb_51365,O=CCC1C2C3NC3C12,4.18517,0.95062,0.88366,4.5144,76.24,-0.2137,-0.0116,0.2021,1323.4856,0.146544,-401.854589,-401.846504,-401.84556,-401.888694,30.484,-1742.145706592,-1753.070638282,-1763.146550295,-1620.6693768271 +gdb_15514,O=CC1OCOC1=O,3.10616,2.1593,1.53236,1.667,50.92,-0.2688,-0.0558,0.2131,790.2662,0.08317,-455.646303,-455.639403,-455.638459,-455.678186,23.518,-1254.8968907631,-1261.232221627,-1267.750785119,-1174.120794738 +gdb_92169,CC1OC2CN3C2C13C,2.22318,2.09585,1.48255,0.6851,77.41,-0.227,0.0836,0.3106,985.2366,0.171589,-403.109211,-403.101284,-403.10034,-403.141052,31.772,-1901.5806832761,-1914.381866876,-1925.643770899,-1765.312711363 +gdb_108756,C[C-]1OC(=O)C=C1C[NH3+],2.45106,1.26483,0.88284,4.9813,75.76,-0.2304,-0.0039,0.2265,1307.6017,0.147266,-439.134424,-439.125325,-439.124381,-439.168555,33.211,-1781.0688348441,-1791.356844899,-1801.4327569121,-1659.352796641 +gdb_125140,Cc1cnoc1C2CC2,2.9043,1.33791,0.99329,3.2758,80.69,-0.2295,-0.0029,0.2266,1213.1166,0.148016,-401.942419,-401.934007,-401.933062,-401.976494,30.737,-1797.259822062,-1807.979558309,-1818.054842813,-1675.764667027 +gdb_47984,C1COC(=N1)C#CC=O,7.1095,0.66016,0.60867,4.5033,80.81,-0.2615,-0.0924,0.1691,1720.7015,0.100359,-436.669148,-436.660571,-436.659627,-436.705038,28.159,-1489.7891971881,-1496.850555965,-1504.554483958,-1395.91887086 +gdb_27343,OC1=NC(=N)C(O)=CN1,3.3784,1.42088,1.00021,4.0015,69.34,-0.2027,-0.0066,0.1961,1083.8779,0.103708,-470.063883,-470.056607,-470.055663,-470.095414,28.605,-1439.937999701,-1447.814492669,-1455.518420662,-1342.716147804 +gdb_24267,C1C2OC2C2=C1N=CN2,4.02256,1.59682,1.24303,3.2968,70.35,-0.2143,0.0163,0.2306,951.4091,0.116403,-416.820579,-416.814351,-416.813407,-416.85108,25.178,-1572.5425740721,-1581.966504234,-1590.263428232,-1468.5530376101 +gdb_5446,c1nc(c(o1)N)C#N,3.77342,1.98331,1.30132,5.7351,60.12,-0.23,-0.0153,0.2147,835.9509,0.073974,-393.625264,-393.618652,-393.617708,-393.656084,24.064,-1205.567153255,-1211.194653967,-1217.120221454,-1130.653246308 +gdb_26868,CC1=C(N)OC(=N)C=N1,3.04427,1.47343,0.99978,4.7954,82.14,-0.1961,-0.0474,0.1486,1140.6554,0.12434,-434.098771,-434.090307,-434.089363,-434.131892,31.705,-1598.163766542,-1607.072511815,-1615.962431818,-1488.824715855 +gdb_104389,CC1(CO)COCC1O,2.40449,1.33631,1.13892,1.1283,73.21,-0.2486,0.0575,0.3061,1176.0508,0.18229,-461.355365,-461.345888,-461.344944,-461.389393,35.991,-1931.2969994801,-1944.013469365,-1955.868369393,-1789.511968439 +gdb_865,Cc1ccc([nH]1)O,6.51354,2.06991,1.58627,0.8444,60.4,-0.1738,0.0626,0.2364,755.0624,0.113974,-324.615795,-324.608802,-324.607858,-324.646355,25.805,-1400.339044256,-1408.3937497801,-1416.098932791,-1308.2633936681 +gdb_120066,CCCC1C2C3CC2N13,5.22549,0.84526,0.8332,1.5004,87.36,-0.2258,0.0886,0.3144,1510.7024,0.194596,-367.119449,-367.110984,-367.11004,-367.153086,32.719,-2044.338353267,-2058.5796700221,-2071.027566055,-1896.082449418 +gdb_97927,CCC#CCC1(C)CO1,3.94921,0.65048,0.62524,1.598,88.39,-0.2427,0.0529,0.2956,1910.8632,0.179651,-387.054803,-387.044188,-387.043244,-387.092609,37.523,-2016.0433449481,-2028.0469646091,-2039.901864637,-1877.1410902531 +gdb_65179,OC1(CC1)C1NC1C#C,2.88222,1.2439,1.07195,2.6249,79.3,-0.2263,0.0316,0.2579,1183.565,0.145826,-401.864773,-401.855918,-401.854974,-401.898323,34.254,-1748.5362582481,-1758.978008008,-1769.053920021,-1626.7116609881 +gdb_98711,CNC(=O)N1CC1C#C,2.95738,1.14182,0.95358,3.6408,76.99,-0.2431,0.0282,0.2713,1273.2296,0.134026,-417.975035,-417.965364,-417.96442,-418.010315,34.097,-1669.122484262,-1678.163006425,-1687.645922433,-1554.760851539 +gdb_84515,OC1C=CC23CC12CO3,3.04723,1.66947,1.43468,2.2532,71.91,-0.2245,-0.0053,0.2191,943.7574,0.136557,-421.759711,-421.752452,-421.751508,-421.791041,29.175,-1694.8798461851,-1705.4345475651,-1714.917463573,-1578.399743078 +gdb_65465,CC1(CN1CC=O)C=O,4.31485,0.7628,0.733,1.1348,75.04,-0.2524,-0.0368,0.2156,1540.2987,0.143379,-439.07073,-439.060859,-439.059915,-439.106592,34.233,-1741.1002765981,-1750.903849705,-1760.979761718,-1620.470456474 +gdb_11481,C1CC1NC(=N)C#N,5.50395,1.12801,0.99153,3.0775,69.48,-0.2517,-0.042,0.2098,1141.7078,0.119298,-358.839263,-358.831216,-358.830272,-358.872404,28.684,-1475.844064681,-1484.125928463,-1492.42347997,-1375.900706251 +gdb_128460,COC(=O)n1nnnn1,4.88778,1.15457,0.93952,4.9361,58.19,-0.3217,-0.0899,0.2318,1144.0567,0.076646,-502.083693,-502.07593,-502.074985,-502.117282,25.626,-1155.160610303,-1160.953145882,-1167.470454356,-1071.984919862 +gdb_97844,CCC#CC1COC1C,3.72274,0.7164,0.64387,1.9135,88.72,-0.2449,0.0438,0.2887,1817.9444,0.180874,-387.054659,-387.044307,-387.043363,-387.092413,36.158,-2015.9529836521,-2028.1216381801,-2039.976538208,-1877.0180984891 +gdb_101973,CNC(C=O)(C=O)C#C,1.7813,1.47209,1.29024,2.0449,72.7,-0.2355,-0.0507,0.1849,1121.4154,0.119167,-437.839056,-437.828807,-437.827863,-437.874704,35.275,-1596.0653764461,-1603.854645663,-1612.744565666,-1488.672231168 +gdb_95059,OC1CCC2OC(=O)C12,2.18314,2.04672,1.27893,3.7461,66.51,-0.2734,-0.0008,0.2726,985.4216,0.137847,-459.004696,-458.997311,-458.996367,-459.036576,28.834,-1711.9342857871,-1722.4092935241,-1731.8922095321,-1595.543288958 +gdb_49248,O=CC1=CNC2COC12,3.1265,1.43533,1.07675,6.7814,75.29,-0.215,-0.0333,0.1816,1085.1873,0.125197,-437.882871,-437.875067,-437.874123,-437.915902,28.315,-1623.5596832811,-1632.8832120031,-1641.773132006,-1514.52434695 +gdb_52668,CC#CC(C)N(C)C=O,2.56757,0.84985,0.75035,4.2006,86.29,-0.242,0.028,0.27,1621.4748,0.167968,-403.152305,-403.141125,-403.140181,-403.190568,37.792,-1928.6225561221,-1939.382452945,-1950.644356968,-1796.3844470071 +gdb_117194,CCCC(=O)C1(CC1)O,3.5395,0.86137,0.74462,2.2192,80.41,-0.2364,-0.011,0.2254,1597.9614,0.179469,-424.238702,-424.228409,-424.227465,-424.274707,37.547,-1994.7657697761,-2006.970819826,-2018.8257198541,-1854.4773477 +gdb_1473,CCC(O)CC#N,7.20734,1.27962,1.16323,4.9708,61.52,-0.2866,0.0292,0.3159,1009.8534,0.135337,-325.796704,-325.788371,-325.787427,-325.829447,29.062,-1513.518450023,-1522.509398975,-1531.400573996,-1409.44168981 +gdb_11673,CCC12CC(O1)C2O,3.42178,1.74478,1.45708,1.689,67.9,-0.2483,0.0816,0.3299,932.2552,0.153063,-384.880709,-384.872995,-384.872051,-384.912714,29.722,-1674.3126112011,-1685.4697212211,-1695.546260743,-1554.0122333021 +gdb_10106,COC(CC=O)C#C,3.13719,1.24336,0.92825,3.1398,68.15,-0.2488,-0.0264,0.2224,1204.353,0.126204,-383.697708,-383.688341,-383.687397,-383.732698,31.842,-1559.820456606,-1568.163188761,-1577.053736273,-1454.7641548441 +gdb_56837,NC(C#N)C1C2CN1C2,3.12802,1.1916,1.0136,4.3166,76.92,-0.2431,0.0223,0.2654,1203.4026,0.149657,-398.042611,-398.03444,-398.033496,-398.076114,30.779,-1699.256093951,-1710.1264323581,-1720.202344371,-1577.041813602 +gdb_76280,CC1C(O)C(=O)NC1=O,2.40803,1.63296,1.08585,0.5191,65.64,-0.2637,-0.0286,0.2351,1076.6036,0.124717,-475.104617,-475.096268,-475.095324,-475.137768,30.918,-1626.0314412321,-1635.0123500401,-1643.9022700431,-1516.815382309 +gdb_45514,O=C1NC2=CCCC2O1,4.38958,1.30917,1.06162,4.1449,72.21,-0.2278,0.0112,0.2389,1086.956,0.127587,-437.94889,-437.942089,-437.941145,-437.980131,26.976,-1664.9871999521,-1674.940120201,-1683.830040204,-1554.828622511 +gdb_127943,CN=c1[nH]ncn1C=O,2.76833,1.40074,0.93568,2.8033,72.54,-0.2194,-0.0443,0.175,1184.3434,0.112733,-450.149517,-450.140787,-450.139843,-450.183586,29.822,-1481.403166912,-1489.255814538,-1497.552738536,-1379.036368724 +gdb_55418,CC(=O)N1CCOC1=N,2.71599,1.54038,1.00748,2.791,71.43,-0.2512,-0.0025,0.2487,1138.011,0.136819,-455.203427,-455.194917,-455.193973,-455.237096,30.652,-1675.764667027,-1685.53309963,-1695.016015638,-1560.136093633 +gdb_4344,Cc1ccnc(n1)N,3.81693,1.96229,1.30714,0.8568,71.33,-0.2222,-0.0232,0.199,905.5643,0.121069,-358.922593,-358.915277,-358.914333,-358.954552,27.156,-1528.134389651,-1536.874962512,-1545.172514019,-1427.449315583 +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_47292,N=C1CCOC(=N)CO1,3.20145,1.33476,1.01534,1.7984,72.36,-0.2686,-0.0024,0.2662,1142.9853,0.137906,-455.154133,-455.146177,-455.145233,-455.187208,29.753,-1644.832238381,-1654.94831097,-1664.431226978,-1528.830924641 +gdb_2856,CCC1CC1CO,6.20363,1.27572,1.17202,1.3906,68.23,-0.2571,0.0792,0.3363,1062.5686,0.17088,-310.902465,-310.89399,-310.893045,-310.935426,30.41,-1728.145980802,-1739.714109217,-1750.383644744,-1604.4576818121 +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_115670,CC(=O)C1COC1CO,2.4187,1.19851,0.9846,3.276,71.62,-0.2521,-0.0284,0.2237,1270.2108,0.157417,-460.154836,-460.14518,-460.144236,-460.19056,34.033,-1805.8058671331,-1816.632907419,-1827.301815437,-1678.4560531281 +gdb_89829,CN1CC2(CC2)CC1=O,3.17102,1.24842,0.99501,3.6013,80.67,-0.2346,0.0374,0.272,1238.007,0.171895,-403.186572,-403.177891,-403.176946,-403.220064,32.722,-1950.1254070251,-1962.453448839,-1973.714725353,-1814.893452471 +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_20228,C1C=C2C3C4C3C2C14,4.45113,2.67559,2.30485,1.1698,73.7,-0.1936,-0.0311,0.1625,658.8927,0.13215,-309.340905,-309.33559,-309.334645,-309.36973,23.352,-1609.2750684051,-1620.1617220461,-1629.051642049,-1500.862221002 +gdb_121029,CCCC1CC(=O)CO1,3.5407,0.82846,0.80322,2.0361,78.78,-0.2432,-0.0238,0.2194,1546.1239,0.181487,-424.258051,-424.248591,-424.247647,-424.293285,34.533,-2006.9074414171,-2019.6352064641,-2031.490106492,-1866.1352099021 +gdb_10113,OCC(NC=O)C#C,2.8434,1.45861,1.10897,3.0942,64.77,-0.2562,0.019,0.2752,1062.0864,0.117174,-399.781014,-399.772255,-399.771311,-399.815141,30.699,-1463.4915500161,-1471.32662739,-1479.624178897,-1364.271081954 +gdb_126280,CCC1=CC(=N)N=NN1,3.47166,1.14753,0.9207,5.755,82.28,-0.2193,-0.0507,0.1686,1271.79,0.13704,-414.17331,-414.164841,-414.163897,-414.207157,31.043,-1632.6667213981,-1642.4608818701,-1651.9437978781,-1517.0456781121 +gdb_16208,O=C1CCCC11CN1,3.06517,2.24055,1.48988,2.4505,68.75,-0.2449,-0.0258,0.2192,863.8198,0.144037,-363.876682,-363.869635,-363.868691,-363.907945,27.122,-1659.8573138771,-1670.544419656,-1680.027963173,-1545.724721939 +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_58353,CC(O)C(C=O)N(C)C,2.08634,1.17992,1.06775,2.8813,79.16,-0.2016,-0.0203,0.1813,1318.1202,0.190183,-441.467149,-441.455906,-441.454962,-441.503667,40.003,-1989.1715270411,-2001.668368776,-2014.116264809,-1842.211429277 +gdb_52713,CC#CC(O)CC1CC1,4.32639,0.65201,0.5981,1.791,88.53,-0.2453,0.0417,0.287,1920.7503,0.17993,-387.049541,-387.038681,-387.037737,-387.087961,37.878,-2012.74139259,-2024.5912725461,-2036.446172574,-1874.2244284211 +gdb_6378,CC(C)OC(=O)NC,4.68371,1.07834,0.98129,2.2656,69.89,-0.2479,0.0685,0.3164,1273.3787,0.163365,-402.256823,-402.246801,-402.245857,-402.292469,34.348,-1761.380739969,-1771.977484452,-1782.647019979,-1636.371534534 +gdb_82161,CC12CC1C(O)C1CC21,2.66531,1.60917,1.26629,1.494,81.0,-0.2391,0.0702,0.3093,1081.0124,0.183348,-387.069463,-387.061182,-387.060238,-387.101662,33.698,-2025.242626888,-2038.710852555,-2050.565752583,-1882.82192923 +gdb_1003,CN1C=COC1=N,4.11426,3.43358,1.89409,3.115,56.61,-0.1889,0.0283,0.2172,643.3484,0.102517,-340.654874,-340.648235,-340.647291,-340.686744,23.322,-1276.257297123,-1283.64496058,-1290.757147586,-1191.381057292 +gdb_19927,C1OC2C3OC3C=C12,4.54025,2.20566,1.79184,2.4246,62.44,-0.2504,-0.0193,0.231,726.3652,0.108476,-382.46671,-382.460975,-382.46003,-382.496414,22.679,-1415.209752538,-1424.054491893,-1431.758419886,-1320.207399974 +gdb_26970,c1[nH]c(c(n1)C2CC2)O,2.98783,1.41484,1.01426,2.4542,74.38,-0.1948,0.0457,0.2405,1148.2016,0.137724,-418.027585,-418.019547,-418.018603,-418.060533,30.616,-1702.098082212,-1712.163326572,-1721.64624258,-1586.273098501 +gdb_29285,NC1=CNC(=N1)C1CN1,3.9523,1.09916,0.91719,2.8547,77.79,-0.1833,0.0278,0.2111,1260.1439,0.139147,-414.199524,-414.191366,-414.190422,-414.23261,30.842,-1649.116242324,-1659.105558095,-1668.588474103,-1533.017664689 +gdb_37691,N1C2C3C4C1C2N=CN34,3.33048,2.25697,1.82312,2.3339,69.64,-0.229,-0.008,0.221,775.7006,0.129517,-396.870655,-396.865305,-396.864361,-396.900012,23.602,-1591.694776261,-1602.558212069,-1611.448132072,-1480.24980537 +gdb_111922,CCC1N=C(C)OC1C,2.15737,1.36779,0.92016,1.3127,83.83,-0.2366,0.031,0.2676,1364.9445,0.193463,-404.390605,-404.380615,-404.379671,-404.42618,36.423,-2077.815330908,-2091.099068929,-2103.546964962,-1930.519515829 +gdb_82086,NC(=O)C1C2OC2C1O,2.643,1.59228,1.18373,2.9407,63.94,-0.242,0.0289,0.2709,1027.6498,0.124523,-475.009112,-475.001177,-475.000233,-475.041902,30.347,-1566.1011941871,-1575.341891721,-1584.231811724,-1456.658604515 +gdb_46466,O=C1OCC2(OC12)C#N,4.22296,1.2051,1.08427,1.1737,60.03,-0.2916,-0.0492,0.2424,1043.9997,0.07767,-472.638336,-472.631309,-472.630365,-472.670131,25.57,-1334.1211570311,-1340.377421761,-1346.895357744,-1250.7961194481 +gdb_9866,C#CC#CC1(CC1)O,6.05871,0.92865,0.86186,1.2366,82.21,-0.2329,-0.0225,0.2104,1295.546,0.104655,-345.329703,-345.321545,-345.320601,-345.362262,30.354,-1465.912479738,-1473.237392295,-1480.941947797,-1372.957689041 +gdb_57359,CC(C)(C1(COC1)O)O,2.40634,1.381,1.28728,1.9921,73.73,-0.245,0.0616,0.3066,1129.7086,0.178901,-461.340772,-461.330523,-461.329579,-461.375323,38.632,-1922.1397606431,-1934.37179358,-1946.226693608,-1780.6829168091 +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_76662,CC1C([NH3+])C1CC([O-])=O,2.37764,1.22576,1.17744,6.4649,75.09,-0.2381,0.0345,0.2726,1190.3724,0.171718,-440.304862,-440.295622,-440.294678,-440.338962,34.565,-1887.6775938721,-1899.6542306461,-1910.916134669,-1752.5711411181 +gdb_95829,CC1CCCC(O)CO1,2.64172,1.20747,0.93399,0.7135,81.63,-0.2395,0.0758,0.3153,1336.6642,0.206586,-425.435298,-425.42597,-425.425026,-425.468932,36.443,-2117.7889092261,-2132.3766109491,-2145.417502987,-1962.6417015391 +gdb_22504,CC[NH2+]CC(CO)=N[O-],2.69781,0.8735,0.82341,9.2336,82.82,-0.1434,0.013,0.1564,1533.942,0.181595,-457.430588,-457.420291,-457.419347,-457.466619,36.944,-1817.6249991481,-1829.8262841441,-1841.6811841721,-1676.7366784681 +gdb_114109,OCC1CC2(O)CCC12,3.03056,1.11722,0.95451,1.7748,78.36,-0.2434,0.0744,0.3178,1296.1103,0.181717,-424.190484,-424.18117,-424.180226,-424.224857,35.283,-1964.5085408141,-1977.3279221751,-1989.182822203,-1823.19602405 +gdb_38794,C1C2C3C4CN1C2C3O4,3.16092,2.16607,1.80352,2.2069,73.09,-0.2061,0.0656,0.2716,819.2308,0.151887,-401.867054,-401.861415,-401.860471,-401.896681,25.007,-1749.967606277,-1762.4274249811,-1772.503336994,-1625.6812912101 +gdb_72281,CC12CC3OCCN1C23,3.16365,1.5923,1.34288,1.1227,78.3,-0.2176,0.0879,0.3055,1027.1405,0.173034,-403.106511,-403.099003,-403.098059,-403.138009,30.575,-1899.8864089761,-1912.950518847,-1924.21242287,-1763.403201476 +gdb_77659,CC1C2(C)OCC12C=O,2.19043,1.39611,1.2418,2.9453,78.64,-0.242,-0.0241,0.2179,1146.8623,0.156889,-423.008067,-422.998823,-422.997879,-423.041842,33.98,-1850.3828514751,-1861.4690529781,-1872.1379609961,-1722.066046101 +gdb_40420,C1NC1C12NC1CC=C2,4.09828,1.23636,1.0892,2.6551,80.63,-0.2206,0.0182,0.2388,1149.6335,0.161912,-382.023868,-382.016339,-382.015395,-382.055909,30.03,-1836.098864108,-1848.261243546,-1858.930151564,-1706.589791634 +gdb_23952,C#Cc1c(nc[nH]1)C#C,2.00376,1.91525,0.97925,3.6064,84.66,-0.2157,-0.0319,0.1837,1112.4429,0.0891,-378.448562,-378.440737,-378.439793,-378.480877,29.586,-1476.117031096,-1482.7623514061,-1489.873283394,-1386.8927814041 +gdb_29505,Cc1c[nH]c2c1CCC2,2.95118,1.49932,1.02291,1.5896,87.02,-0.1847,0.054,0.2387,1190.3585,0.173926,-366.067114,-366.05887,-366.057926,-366.099773,31.885,-2011.840289666,-2024.4431804221,-2035.705084445,-1876.3416437871 +gdb_38325,C1C2OC1C21C2CN1C2,3.89253,1.46877,1.46049,3.3357,76.03,-0.2344,0.076,0.3103,964.6351,0.149019,-401.783523,-401.777066,-401.776122,-401.814095,27.195,-1697.5511519981,-1709.49766834,-1719.573580353,-1573.857832936 +gdb_92524,CN1CC2OCC2C1=O,2.81892,1.60447,1.18038,2.6766,72.58,-0.2425,0.0232,0.2657,1062.3417,0.149369,-439.110879,-439.1029,-439.101956,-439.143676,29.452,-1766.2941354391,-1777.284955574,-1787.360867587,-1643.74100023 +gdb_51227,O=CNC12CC3OC1C23,4.30589,1.22116,1.1402,2.2986,68.67,-0.2323,0.0169,0.2492,1067.9691,0.124561,-437.832641,-437.825282,-437.824338,-437.86515,28.073,-1592.0399062111,-1601.642676438,-1610.532596441,-1482.677010182 +gdb_31234,CCc1c(ocn1)CO,1.77829,1.76809,0.99937,1.279,74.31,-0.2359,-0.0039,0.232,1209.8015,0.14779,-439.119091,-439.109999,-439.109055,-439.154286,32.235,-1771.4472393471,-1781.7396419651,-1791.8155539781,-1650.3988707201 +gdb_95764,CC1OCCC(C)(C)O1,2.38595,1.40816,1.13954,1.6328,81.92,-0.255,0.0798,0.3348,1224.4835,0.204832,-425.451659,-425.442128,-425.441184,-425.485072,37.359,-2128.0555839751,-2142.5159013711,-2155.556793409,-1972.769696799 +gdb_30280,CC1COC2=C1N=CN2,3.02177,1.63764,1.12142,2.267,74.06,-0.1859,0.0416,0.2275,1063.1476,0.138635,-418.031861,-418.024234,-418.02329,-418.064315,29.009,-1704.7813106961,-1715.104461255,-1724.587377263,-1588.6463375391 +gdb_122284,CCCOC12CC(C1)C2,4.69478,0.75544,0.73786,0.9542,87.43,-0.2461,0.0923,0.3385,1683.2565,0.205742,-388.243732,-388.234489,-388.233545,-388.278628,34.937,-2134.2553728951,-2148.897040392,-2161.93793243,-1980.156105238 +gdb_26736,Cc1c(ncn1C=O)O,3.29891,1.29715,0.93651,2.0107,71.52,-0.2148,-0.0506,0.1642,1166.635,0.112881,-454.007717,-453.999453,-453.998508,-454.040553,29.95,-1553.2975005511,-1561.4431948801,-1569.7394913691,-1450.517173932 +gdb_51238,O=CCC12COC1CN2,3.40844,1.12927,0.98139,2.1748,72.25,-0.2341,-0.0295,0.2045,1214.9627,0.146992,-439.03924,-439.030811,-439.029867,-439.073637,30.567,-1721.3400181881,-1732.0484592731,-1742.1243712861,-1599.790897379 +gdb_92781,CC1CN=C(C=O)N1C,2.88782,1.32371,0.96303,2.9775,80.07,-0.2199,-0.0651,0.1548,1231.4015,0.158948,-419.23149,-419.222283,-419.221339,-419.265678,33.155,-1829.707684943,-1840.8164767701,-1851.485384788,-1701.28985062 +gdb_65228,CC1(CC1)C1OCC1=O,2.75199,1.27232,1.12834,1.0617,76.24,-0.2504,-0.0317,0.2187,1172.3133,0.157309,-423.010747,-423.001842,-423.000898,-423.044732,33.118,-1852.0645755951,-1863.3635026491,-1874.032410667,-1723.8795471111 +gdb_23432,CCC1C2CC(=NO)C12,2.59101,1.1462,0.95175,1.1735,83.61,-0.2282,0.0153,0.2435,1324.0754,0.17,-403.081405,-403.072312,-403.071367,-403.115582,34.419,-1884.1321680221,-1896.2016761281,-1907.462952642,-1749.3300571331 +gdb_116003,CCC1=CCCC1OC,1.73355,1.59185,0.91641,0.9493,89.0,-0.2303,0.0285,0.2587,1378.3394,0.205357,-388.30374,-388.29373,-388.292786,-388.339181,36.567,-2171.9109329671,-2186.0713010611,-2199.112193099,-2018.1536577151 +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_50876,C#CCCC(=N)NC=O,6.86647,0.62445,0.57641,4.1755,77.62,-0.2541,-0.0251,0.229,1816.9253,0.134371,-418.009148,-417.999427,-417.998483,-418.044999,34.058,-1690.528698779,-1699.5378454921,-1709.0207615,-1576.5253736951 +gdb_44757,N=C1OC2CC1(C2)C#N,2.75785,1.7105,1.26046,5.4245,71.02,-0.2795,0.0059,0.2854,973.7085,0.11475,-416.80995,-416.803024,-416.80208,-416.841301,27.184,-1565.8727809111,-1574.858709791,-1583.155633789,-1462.416627099 +gdb_60809,CC(C=O)N(C)C(N)=O,2.88791,1.01496,0.93467,3.9469,73.64,-0.2398,-0.0284,0.2114,1329.7461,0.156752,-456.390007,-456.379434,-456.378489,-456.42636,36.888,-1792.5026763331,-1802.753663357,-1813.421943866,-1665.187375323 +gdb_79152,CC1CC2C3C(O)C2C13,4.2133,1.17638,1.0935,1.6948,81.81,-0.2494,0.0785,0.3279,1185.1093,0.184263,-387.057407,-387.049578,-387.048634,-387.089316,31.939,-2017.6773783841,-2031.4292381191,-2043.284138147,-1875.0747031161 +gdb_54619,NC(=[NH2+])C1=CC(=O)N[CH-]1,4.21735,1.03514,0.84294,9.819,88.77,-0.1341,-0.0456,0.0886,1293.9095,0.125094,-434.092954,-434.084441,-434.083497,-434.125733,33.331,-1594.513546689,-1603.3915440211,-1612.281464024,-1484.9598879241 +gdb_127939,CN=C1NN=CC(O)=C1,3.84236,1.15115,0.89074,3.0494,79.98,-0.2002,-0.0462,0.154,1254.7802,0.125214,-434.073197,-434.064996,-434.064052,-434.105818,30.859,-1582.115851376,-1591.189631516,-1600.079551519,-1472.463046189 +gdb_112761,CC1CC(CO)C1C#N,2.32229,1.22635,0.91324,2.7404,79.36,-0.2729,0.0307,0.3036,1324.7978,0.170297,-403.153855,-403.144119,-403.143174,-403.188828,35.251,-1929.5951950721,-1941.2612148911,-1952.522491405,-1795.2925813471 +gdb_124342,CC(=O)n1c(ncn1)N,2.821,1.69339,1.06545,0.9178,69.36,-0.2315,-0.0386,0.193,1057.9062,0.113716,-450.193209,-450.185002,-450.184058,-450.226139,29.876,-1508.82029014,-1517.001124973,-1525.298048971,-1405.7387592011 +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_15822,OCCC(=O)C1CO1,3.86375,1.1335,0.94142,1.2842,61.64,-0.2527,-0.0286,0.2241,1202.8026,0.128035,-420.85882,-420.850115,-420.849171,-420.89312,29.888,-1524.243833851,-1533.0013494551,-1541.891896967,-1418.498527207 +gdb_70273,CC12CC(CC1O2)C=O,3.84728,1.02478,0.9114,3.3181,76.12,-0.2514,-0.0235,0.2279,1302.9841,0.158312,-423.041552,-423.032972,-423.032028,-423.075115,32.183,-1871.3949903401,-1882.8978578191,-1893.5667658371,-1742.9451530581 +gdb_50347,O=CC1OC2CCC1C2,2.87028,1.55091,1.49211,3.4598,74.33,-0.2415,-0.0237,0.2179,983.2672,0.161267,-423.046106,-423.03875,-423.037806,-423.078122,28.985,-1874.2526663261,-1886.523604821,-1897.192512839,-1744.832072621 +gdb_2202,OC1CC(O)C1=O,4.77857,2.26281,1.70441,1.0151,50.46,-0.2582,-0.0386,0.2196,703.6578,0.100187,-381.581478,-381.574371,-381.573427,-381.612486,25.358,-1254.3999036351,-1261.49389288,-1268.606079886,-1169.08691754 +gdb_77433,CC12CC(=O)C1(O)C2O,2.42939,1.54698,1.20309,1.7807,70.82,-0.2395,-0.0134,0.226,1067.5396,0.13289,-458.948837,-458.939486,-458.938541,-458.982816,34.148,-1676.8822605561,-1686.123585599,-1695.605874098,-1561.808405118 +gdb_23924,C1CC(C1)C(F)(F)F,3.7138,1.49465,1.35927,2.1985,53.65,-0.3185,0.0809,0.3994,921.4627,0.116107,-494.170733,-494.163382,-494.162438,-494.203105,26.845,-1429.949938948,-1438.6685489941,-1446.966100501,-1329.941947091 +gdb_64912,CC1(CC1(O)C#C)C=O,2.24894,1.44745,1.0539,3.6666,76.81,-0.2457,-0.0226,0.2231,1162.6189,0.131256,-421.786095,-421.776272,-421.775328,-421.820448,35.986,-1711.4360436411,-1720.381811945,-1729.864727953,-1596.852900241 +gdb_22590,CC1OCC(CO1)=NO,4.02292,1.03863,0.87355,1.3116,72.52,-0.2532,-0.0037,0.2496,1314.3328,0.146974,-476.182549,-476.173899,-476.172955,-476.215846,32.509,-1674.5918527061,-1685.160986793,-1695.236898806,-1552.096448325 +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_100570,CCC(C)C(=O)CC#N,2.36238,1.01782,0.83884,2.1458,79.81,-0.2637,-0.0365,0.2272,1455.8298,0.168083,-403.189948,-403.179244,-403.1783,-403.227289,37.052,-1952.2438774091,-1963.3024685161,-1974.564372539,-1819.427204996 +gdb_53258,CC#CC1CC1(C)C=O,3.6612,0.80538,0.75015,3.0582,89.14,-0.2367,-0.0294,0.2073,1586.1874,0.155694,-385.876062,-385.865567,-385.864623,-385.913219,36.226,-1904.2243786931,-1914.5261939461,-1925.195101964,-1778.2858324291 +gdb_80142,OC1C2N=CNC=NC12,2.46068,1.94242,1.51034,2.6663,72.31,-0.2153,-0.0158,0.1995,912.8482,0.12695,-434.049858,-434.042434,-434.04149,-434.081574,28.784,-1567.470418825,-1577.0317734581,-1585.921693461,-1457.249717993 +gdb_124880,CC1(CN1)C1=CON=N1,3.6829,1.23609,1.04357,3.75,70.51,-0.2536,-0.0365,0.2172,1135.7967,0.124239,-434.020012,-434.012162,-434.011217,-434.052892,29.221,-1548.7417852111,-1558.03582101,-1566.925113504,-1439.251504855 +gdb_14746,CN=COCCOC,3.141,1.08867,0.85603,3.2845,73.2,-0.2405,0.0365,0.277,1382.3492,0.162825,-402.179027,-402.169213,-402.168269,-402.21477,33.023,-1712.5630498051,-1723.2903161601,-1733.959851687,-1587.614712743 +gdb_103097,CCC1(C)C(O)C1C#C,2.1653,1.23897,1.16053,1.0625,85.95,-0.2421,0.0384,0.2804,1249.9344,0.178956,-387.04959,-387.039015,-387.038071,-387.084624,39.351,-2012.7721405311,-2024.8008605521,-2036.65576058,-1872.1304308881 +gdb_108729,CNC1=CC(=O)C2OC12,3.09749,1.28225,0.96409,6.2927,75.35,-0.2194,-0.0357,0.1837,1192.8411,0.124388,-437.888733,-437.880536,-437.879591,-437.921687,30.224,-1627.238141039,-1636.315058724,-1645.204351218,-1518.154486515 +gdb_39606,C1C=CC=CC=CC#C1,2.49072,1.6124,0.987,0.802,98.07,-0.206,-0.0624,0.1435,1166.7598,0.137922,-347.51376,-347.505835,-347.504891,-347.547517,29.952,-1813.895085652,-1824.0331210561,-1833.516037064,-1699.4499942321 +gdb_83612,CC1C2CCC22OCC12,2.36544,1.8678,1.24032,1.6348,81.94,-0.2263,0.0758,0.3021,1078.4863,0.183501,-387.043705,-387.035766,-387.034822,-387.075989,31.779,-2009.0792500661,-2022.7620838111,-2034.616983839,-1866.7118906731 +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_30843,Cc1c([nH]c(n1)O)NC,2.61632,1.27459,0.91071,1.7269,75.8,-0.1856,0.0553,0.2409,1287.1864,0.148052,-435.305753,-435.296294,-435.29535,-435.340315,34.321,-1727.704214466,-1737.765693772,-1747.841605785,-1605.898442476 +gdb_132791,c1cnc(c(c1O)N)F,2.40525,1.82535,1.03885,3.9665,68.57,-0.208,-0.0013,0.2067,1040.3683,0.102045,-478.035417,-478.027913,-478.026968,-478.067054,29.29,-1474.119669949,-1481.853718374,-1489.557018858,-1377.359664676 +gdb_27114,NC1=C(NC=C1)OC=N,3.21395,1.18688,0.90966,2.1245,74.6,-0.1845,0.0173,0.2018,1242.0124,0.12512,-434.083207,-434.074413,-434.073469,-434.1174,31.919,-1588.397216466,-1597.098883769,-1605.988803772,-1479.730855427 +gdb_47694,N=C1NC(=O)NCCO1,2.35202,1.72011,1.05172,5.0864,68.8,-0.247,0.0196,0.2666,1089.1277,0.127625,-471.256774,-471.2489,-471.247956,-471.289922,29.137,-1560.636218306,-1569.91456638,-1578.804486383,-1451.05808669 +gdb_21759,c1cn2cnoc2n1,5.65689,2.36577,1.66814,4.3963,56.73,-0.2396,-0.0314,0.2082,682.8532,0.075437,-393.574352,-393.56927,-393.568326,-393.603446,19.683,-1173.619415047,-1180.2070045291,-1186.132572016,-1097.622427566 +gdb_17080,C1CC1OC2COC2,5.86053,1.13751,1.02817,2.1332,68.22,-0.2454,0.0746,0.32,1154.0329,0.153135,-384.885082,-384.877158,-384.876214,-384.918537,28.563,-1677.0567080581,-1688.082041188,-1698.15858071,-1557.666218209 +gdb_98129,CNC(=O)C(=O)NC=N,4.66613,0.8661,0.73389,1.7514,72.27,-0.2425,-0.0518,0.1907,1493.3662,0.124425,-471.267906,-471.258354,-471.25741,-471.303301,32.397,-1567.621648494,-1575.847036466,-1584.736956469,-1459.453529601 +gdb_82079,CC1C2OC2C1C(N)=O,2.54793,1.54757,1.17184,4.626,71.18,-0.2424,0.0268,0.2691,1082.9608,0.146472,-439.076799,-439.067854,-439.066909,-439.110952,33.089,-1744.9086287191,-1755.2932751601,-1765.368559664,-1623.206395714 +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_85224,OC1CC(=O)C1OC=N,2.07455,1.78194,1.30838,1.371,66.22,-0.2402,-0.0325,0.2077,1011.7678,0.123136,-475.01851,-475.01017,-475.009226,-475.051895,30.739,-1571.9985237691,-1580.985080158,-1589.875000161,-1462.929301952 +gdb_52783,CC#CC1(CC(=O)C1)O,2.76437,0.95267,0.80675,3.6932,78.26,-0.239,-0.0218,0.2172,1456.7666,0.131822,-421.806855,-421.797006,-421.796062,-421.843693,34.822,-1724.4631304811,-1733.392583551,-1742.8754995591,-1611.439346946 +gdb_48606,O=CC12CC(N1)C2C#N,2.60516,1.43084,1.09703,4.2573,71.5,-0.2718,-0.0606,0.2112,1085.5786,0.11268,-416.748606,-416.740828,-416.739884,-416.781606,28.335,-1527.378868815,-1535.8301600271,-1544.127084025,-1424.9574773441 +gdb_39764,C1CC11C2C=CC1C=C2,2.7895,1.8679,1.63684,0.0446,82.34,-0.2151,-0.0024,0.2127,925.1338,0.161162,-348.722729,-348.715953,-348.715008,-348.753264,29.446,-1944.6823939591,-1957.3185426921,-1967.986823201,-1814.8445067691 +gdb_63884,CC1(C)OC2CC1C2=O,2.74333,1.62662,1.35697,2.6372,75.09,-0.2258,-0.0166,0.2092,1020.3686,0.158081,-423.023137,-423.014841,-423.013897,-423.055455,32.667,-1859.8394121051,-1871.52049214,-1882.189400158,-1730.608326118 +gdb_119629,OCCC12CC1OCO2,4.12954,0.92099,0.84703,0.5661,70.81,-0.23,0.0763,0.3063,1382.1485,0.15875,-460.12981,-460.121053,-460.120109,-460.163743,32.484,-1790.1018268991,-1801.4929977761,-1812.1619057941,-1661.628144275 +gdb_55684,CC(=O)CC1(COC1)O,3.0789,1.06309,0.96023,3.4328,71.52,-0.2473,-0.0338,0.2135,1298.0715,0.15665,-460.16268,-460.153247,-460.152303,-460.197825,34.148,-1810.7280477291,-1821.6950225221,-1832.3639305401,-1683.014906013 +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_29989,Cn1cnc2c1nco2,3.51,1.73881,1.17137,3.039,69.02,-0.2162,-0.0105,0.2058,970.887,0.104319,-432.899193,-432.892353,-432.891409,-432.930832,25.18,-1473.269395254,-1481.420109655,-1489.124037648,-1376.371338001 +gdb_26866,Cc1cnc(=O)[nH]c1N,3.10199,1.4154,0.9784,7.8177,77.21,-0.2108,-0.0311,0.1797,1152.0234,0.125954,-434.145337,-434.137082,-434.136138,-434.177947,31.238,-1627.384350636,-1636.4242452901,-1645.314165293,-1517.72464285 +gdb_100551,CCC(O)C(=O)C1CC1,3.07321,0.94686,0.79901,3.1551,81.06,-0.2594,-0.0246,0.2348,1508.7056,0.180905,-424.241798,-424.231856,-424.230912,-424.277363,36.346,-1996.7085376401,-2009.133843349,-2020.988743377,-1856.144011604 +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_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_105467,OCC1(CCC#C)CO1,3.866,0.77976,0.71402,1.3313,77.5,-0.2632,0.0503,0.3135,1586.2745,0.15671,-422.968068,-422.958304,-422.95736,-423.003401,35.709,-1825.2831189841,-1836.043015807,-1846.711923825,-1697.943972632 +gdb_91920,CC1CC2OC2C(O)C1,2.43446,1.45808,1.02487,2.0171,77.51,-0.2587,0.0777,0.3364,1212.9035,0.183565,-424.228933,-424.220376,-424.219431,-424.261798,33.726,-1988.6356343551,-2001.930040029,-2013.784312548,-1846.376834019 +gdb_72351,OC12CC=CC1C2C#C,2.33376,1.66448,1.32696,0.921,79.12,-0.2262,0.0111,0.2373,1022.7564,0.134863,-384.64776,-384.639631,-384.638687,-384.679966,32.226,-1761.3054388891,-1771.314834948,-1780.797750956,-1645.631057338 +gdb_65682,OC1(CC=O)C2COC12,4.02682,0.98311,0.95357,2.9267,68.48,-0.2364,-0.0233,0.2131,1257.8868,0.133699,-458.915105,-458.906605,-458.905661,-458.949051,31.265,-1655.7151269681,-1665.49046217,-1674.973378178,-1540.620563733 +gdb_8014,CC12CCC1C(=N)O2,3.28782,2.09249,1.57868,2.9839,69.51,-0.2553,0.0284,0.2836,858.9368,0.142564,-363.858705,-363.851457,-363.850513,-363.889979,28.034,-1648.5765845841,-1659.1375610541,-1668.621104571,-1534.4508952451 +gdb_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_57860,CN(C)C(=O)C(N)C#N,2.2354,1.33962,0.97836,4.7519,74.3,-0.2596,-0.0008,0.2588,1249.7549,0.146386,-435.292975,-435.282321,-435.281376,-435.329692,35.998,-1719.6859044641,-1728.997510515,-1739.0727950191,-1599.232414369 +gdb_33302,N#CC#CC12CCC1N2,5.95083,0.72401,0.68935,6.31,88.88,-0.2654,-0.0457,0.2198,1575.2964,0.113603,-379.616879,-379.609019,-379.608074,-379.649914,28.997,-1581.394843535,-1589.7953065181,-1598.091603007,-1479.2514385511 +gdb_132878,c1c(nc(c(=O)o1)F)N,3.08854,1.47256,0.99818,4.9776,62.84,-0.2207,-0.0779,0.1428,1058.2383,0.07715,-513.946974,-513.939633,-513.938689,-513.978909,27.425,-1282.287658613,-1288.346258008,-1294.864193991,-1198.829589122 +gdb_75014,CC1=NC2CCOC2O1,3.34809,1.4426,1.25034,0.4649,71.73,-0.252,0.0238,0.2758,1056.0509,0.149954,-439.130113,-439.122558,-439.121614,-439.162371,28.794,-1778.363643545,-1789.6205274961,-1799.696439509,-1655.472280985 +gdb_73079,CC12OCC1C=CC2=O,2.32436,1.97796,1.41106,4.3481,74.23,-0.2317,-0.0554,0.1763,963.5345,0.1362,-421.842925,-421.835209,-421.834265,-421.874967,29.553,-1747.0973801111,-1757.3653098781,-1766.848225886,-1631.0640634121 +gdb_83512,CC1C2COC1C(C)=C2,2.91713,1.42243,1.37205,1.3361,83.25,-0.2307,0.0196,0.2502,1093.1674,0.183842,-387.100585,-387.092391,-387.091446,-387.132805,32.658,-2044.7719619861,-2058.2947809361,-2070.149053455,-1902.3644420171 +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_115069,COC1OC=NC2CC12,3.27405,1.4055,1.09136,2.042,73.32,-0.2404,0.0211,0.2615,1119.7975,0.14854,-439.07582,-439.067712,-439.066767,-439.109037,30.157,-1744.2942974081,-1755.204168882,-1765.2794533861,-1622.004715979 +gdb_9860,CC1(CC1)C#CC#C,5.5988,0.9368,0.86143,1.4655,89.52,-0.228,-0.0095,0.2185,1335.2425,0.128242,-309.409039,-309.400482,-309.399537,-309.441979,31.771,-1652.029766611,-1660.8820360741,-1669.771956077,-1546.199118743 +gdb_66676,CC12C3C4C1C4(C=O)N23,3.72428,1.31655,1.20637,4.7871,74.72,-0.229,-0.0262,0.2028,1060.2796,0.122441,-400.640484,-400.632872,-400.631928,-400.672636,28.941,-1608.1355120611,-1617.5801500201,-1626.470070023,-1498.8046189911 +gdb_72362,CC12CC=CC1CC2=O,2.33052,1.67375,1.46416,2.5763,80.02,-0.2353,-0.0173,0.218,1017.7858,0.159385,-385.918128,-385.910064,-385.90912,-385.950638,31.483,-1930.6211722871,-1942.4484619191,-1953.117369937,-1801.7665917001 +gdb_108241,COC12COC1(C)C2O,2.27595,1.5544,1.19031,2.6321,72.32,-0.2196,0.0558,0.2754,1124.1097,0.156321,-460.097601,-460.088031,-460.087087,-460.131797,34.977,-1769.8903895181,-1780.771395578,-1791.440303596,-1641.581741761 +gdb_114761,CCC1CC2OC2C=C1,3.81804,1.04641,0.88793,2.1183,83.78,-0.2432,0.0025,0.2456,1361.7094,0.183442,-387.086607,-387.07805,-387.077106,-387.120048,33.0,-2036.0006411841,-2049.2956743671,-2061.150574395,-1894.3593097041 +gdb_68006,OC12CC(=O)N3CC1C23,3.12098,1.70991,1.30448,4.1284,67.47,-0.2426,-0.0135,0.2291,948.0781,0.124869,-437.853075,-437.846046,-437.845101,-437.884322,28.3,-1604.862425117,-1614.672273314,-1623.561565808,-1494.7076127301 +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_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_131036,C(=O)c1nnn(n1)C=O,7.48104,0.91816,0.81779,3.9824,62.89,-0.2882,-0.1132,0.175,1252.802,0.065125,-484.854546,-484.847236,-484.846292,-484.887085,24.623,-1160.315596738,-1165.504468659,-1171.429408637,-1083.474609652 +gdb_42069,C1CN=COCCC=C1,2.10509,1.89098,1.13741,2.0554,81.95,-0.2403,0.011,0.2513,1109.1336,0.173199,-403.146283,-403.138223,-403.137279,-403.178666,31.588,-1924.843696924,-1937.5614218271,-1948.82332585,-1788.9158348891 +gdb_119894,C1CCC(=CC1)CCO,3.84853,0.79216,0.70782,1.4579,88.69,-0.2275,0.0308,0.2582,1663.4785,0.207086,-388.311401,-388.30186,-388.300915,-388.346327,35.797,-2176.718279416,-2191.1729492311,-2204.21321376,-2022.637837029 +gdb_26593,CC1=C(O)C(=N)OC=C1,2.38075,1.85064,1.048,2.4322,78.73,-0.1992,-0.0311,0.1681,1090.6086,0.124918,-437.934794,-437.926761,-437.925816,-437.967488,30.468,-1656.1418330881,-1665.321662249,-1674.210954743,-1546.895026224 +gdb_17311,CC1C2C3CC3C12O,2.589,2.43939,1.66086,1.1588,70.86,-0.2052,0.0796,0.2848,856.0262,0.153017,-347.718005,-347.710363,-347.709418,-347.749429,30.19,-1708.8902396281,-1720.093157805,-1730.169069818,-1588.4813026721 +gdb_72215,OC12CC3CC=CC1C23,3.24865,1.59007,1.31649,0.9518,79.86,-0.2166,0.0231,0.2397,1006.5543,0.161406,-385.873775,-385.866557,-385.865613,-385.904815,30.235,-1902.7892656101,-1915.1474278561,-1925.816335874,-1773.0122467931 +gdb_38682,C1C2C3OC(CN12)C=C3,3.03907,1.96258,1.65423,0.8704,74.2,-0.2142,0.0064,0.2206,874.585,0.151126,-401.91679,-401.910456,-401.909512,-401.947074,26.997,-1781.1773939011,-1793.20109385,-1803.277005863,-1657.303352247 +gdb_130170,c1c[nH]c2c1c(n[nH]2)N,3.50339,1.61209,1.1065,3.118,73.73,-0.1827,0.0375,0.2202,1020.3128,0.116803,-413.011174,-413.003887,-413.002942,-413.042392,28.895,-1531.267542088,-1540.02631271,-1548.322609199,-1427.367739413 +gdb_36692,N#CCCC1CC2CC12,4.90252,0.72819,0.69715,4.4791,83.36,-0.2655,0.0387,0.3042,1625.1533,0.171843,-366.001713,-365.993052,-365.992107,-366.035875,32.415,-1970.800573557,-1983.14179306,-1994.403069574,-1836.245073705 +gdb_79247,CC1C2N3CC1(O)C23C,2.459,1.63225,1.37248,2.0187,78.61,-0.2222,0.0629,0.2851,1061.2471,0.169392,-403.090166,-403.081052,-403.080108,-403.12358,34.5,-1889.629774371,-1901.6861047881,-1912.948008811,-1754.348874115 +gdb_20481,c1c2c(on1)OCO2,5.23785,2.19484,1.56756,3.2719,52.26,-0.2142,-0.0103,0.2038,718.6401,0.073591,-434.480057,-434.474407,-434.473463,-434.509973,20.741,-1138.6477109681,-1144.878875338,-1150.804442825,-1063.270702379 +gdb_48757,N=C1NC2(CC2O1)C=O,2.98211,1.46138,1.10629,4.0739,69.11,-0.2352,-0.044,0.1912,1060.2173,0.112767,-453.953062,-453.945556,-453.944612,-453.985157,28.716,-1519.000996156,-1527.622342307,-1535.919266305,-1415.755685368 +gdb_3,O,799.58812,437.90386,282.94545,1.8511,6.31,-0.2928,0.0687,0.3615,19.0002,0.021375,-76.404702,-76.401867,-76.400922,-76.422349,6.002,-213.087623693,-213.97429391,-215.159658411,-201.407171167 +gdb_126250,CCc1cn[nH]c1C=O,2.21374,1.43149,0.92982,2.496,78.8,-0.2571,-0.0631,0.194,1247.1456,0.137127,-418.051062,-418.04249,-418.041546,-418.085836,30.529,-1716.830111005,-1726.560265559,-1736.043181567,-1602.150958728 +gdb_8435,CC1(O)CC2CC12O,2.76603,2.13502,1.80403,2.1995,67.45,-0.2237,0.0641,0.2878,842.7785,0.152156,-384.911301,-384.903196,-384.902252,-384.942893,31.937,-1693.509366529,-1704.42112053,-1714.497660052,-1572.949827413 +gdb_127405,CN1CCc2c1[nH]nn2,3.05904,1.67131,1.11642,5.4041,75.79,-0.1973,0.0152,0.2124,1055.0811,0.139007,-414.171229,-414.163686,-414.162742,-414.203187,28.622,-1631.360875169,-1641.736108975,-1651.219024983,-1514.5544673821 +gdb_22106,CCC(=O)CC(=NO)C,2.72547,0.88736,0.77906,1.9093,79.67,-0.2347,-0.0243,0.2104,1551.4387,0.16695,-440.276202,-440.265295,-440.264351,-440.313695,37.942,-1869.6931859321,-1880.623765203,-1891.885669226,-1736.715871215 +gdb_130028,c1nc(n(n1)C2CC2)N,3.07286,1.50135,1.07102,3.8916,73.79,-0.2186,0.0312,0.2498,1101.5086,0.138775,-414.19933,-414.191422,-414.190478,-414.232361,29.798,-1648.994505578,-1659.140698599,-1668.623614607,-1532.861414948 +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_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_120475,CC1C(O)CN1CCO,3.32395,0.93114,0.84503,2.7412,79.12,-0.222,0.0616,0.2836,1443.5747,0.193346,-441.450426,-441.44043,-441.439486,-441.485514,37.1,-1978.677694034,-1991.957039492,-2004.404935525,-1830.8202584 +gdb_3327,OCC1CC2OC12,6.16407,1.89593,1.70887,0.861,56.45,-0.2522,0.0766,0.3287,745.5657,0.124842,-345.602645,-345.59596,-345.595016,-345.633338,24.599,-1404.015619487,-1413.152150527,-1421.450329543,-1305.390029957 +gdb_116756,COC=NCC(=O)OC,4.77351,0.68046,0.60225,2.2512,73.7,-0.2401,0.009,0.2491,1819.0623,0.144064,-476.239483,-476.228535,-476.227591,-476.278923,34.981,-1710.3184501121,-1719.445568517,-1729.52148053,-1591.677833518 +gdb_91284,OC1CC2CC(=O)NC12,3.00712,1.37948,1.12969,2.7736,71.38,-0.2471,0.0259,0.273,1096.1098,0.149857,-439.122543,-439.114854,-439.11391,-439.154959,30.232,-1773.6134004151,-1784.7861981601,-1794.862110173,-1650.821184277 +gdb_44431,O=C1OC2C3CC12NC3,3.61148,1.51092,1.47245,5.1303,69.39,-0.2387,0.0047,0.2433,929.0739,0.126143,-437.79267,-437.78614,-437.785196,-437.823403,26.733,-1566.9577439721,-1577.08071916,-1585.970639163,-1456.480391959 +gdb_99355,COC(=O)NCCC#C,6.10169,0.63006,0.60373,2.4493,76.01,-0.25,0.0478,0.2978,1825.9759,0.145217,-439.093891,-439.083339,-439.082395,-439.131134,35.896,-1755.634012547,-1765.0102520251,-1775.0861640381,-1635.870782352 +gdb_138,C(CO)CO,20.79686,2.01268,1.9004,2.7191,42.52,-0.2607,0.0779,0.3386,618.0376,0.113242,-269.468415,-269.461727,-269.460783,-269.498456,22.005,-1127.481188313,-1134.83747632,-1141.950918344,-1046.700699725 +gdb_113586,COC1CC11CCOC1,2.61435,1.24572,1.08188,0.4069,78.92,-0.2376,0.0815,0.3191,1231.1452,0.182659,-424.200219,-424.191213,-424.190269,-424.234556,33.335,-1970.6173409291,-1983.629995062,-1995.48489509,-1829.2822338411 +gdb_66479,CC12C3C1C1(C)CC3N21,2.88996,1.81016,1.43257,1.5866,82.3,-0.2164,0.0952,0.3115,997.7298,0.171246,-365.941366,-365.93367,-365.932725,-365.972894,31.411,-1932.9322879341,-1945.8790536221,-1957.140330136,-1796.7239293761 +gdb_77908,CC1N(C)C2C(O)C12O,2.09334,1.56094,1.39761,1.8276,75.32,-0.1922,0.064,0.2562,1084.0615,0.168533,-440.221684,-440.211998,-440.211054,-440.255254,36.688,-1835.48265027,-1847.17941803,-1858.441322053,-1700.043617746 +gdb_84498,CC1C=CC2(CN2)C1O,3.04848,1.37485,1.11685,2.0601,82.13,-0.2214,0.0157,0.2371,1155.0154,0.171232,-403.126476,-403.117822,-403.116878,-403.159452,33.869,-1912.4146261611,-1924.7596107181,-1936.021514741,-1776.8588769631 +gdb_121024,CCOC1OC=NC1C,2.87858,1.14586,0.91168,2.2503,76.27,-0.2539,0.0227,0.2766,1343.5881,0.170494,-440.30643,-440.297096,-440.296152,-440.34131,33.605,-1888.6615279841,-1900.579178912,-1911.841082935,-1754.0445322501 +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_131719,c1nc(nn1C=O)CO,5.08508,0.94376,0.81648,3.677,67.12,-0.2773,-0.0693,0.208,1314.6991,0.101711,-470.032376,-470.024432,-470.023488,-470.065806,27.738,-1420.167073638,-1427.624390594,-1435.328318587,-1324.136861332 +gdb_71107,CC12CC3C(C1)C3C2=O,2.50102,1.98233,1.55472,3.1109,77.54,-0.2299,-0.0039,0.226,940.307,0.161448,-385.92916,-385.921879,-385.920935,-385.960473,29.761,-1937.5438515751,-1949.8624807541,-1960.531388772,-1807.9381427151 +gdb_131505,OC1CC2=C(C1)N=NN2,3.80829,1.34081,1.13792,3.7422,70.17,-0.2451,-0.0055,0.2396,1051.5323,0.1275,-434.0647,-434.057638,-434.056694,-434.096328,27.589,-1576.7839074031,-1586.572420294,-1595.462340297,-1466.5079857791 +gdb_47094,O=C1CCC2COCC12,2.53935,1.73564,1.26933,3.0408,73.81,-0.2381,-0.0188,0.2193,1028.7353,0.161958,-423.06596,-423.058501,-423.057557,-423.098491,28.971,-1886.7112300121,-1898.91753508,-1909.586443098,-1757.6138034421 +gdb_65006,CC1(CO1)C(C#C)C#C,1.97506,1.50383,1.08922,1.5743,79.1,-0.2612,0.0296,0.2908,1174.016,0.131465,-384.595602,-384.585938,-384.584994,-384.630068,35.674,-1728.575824467,-1737.621994211,-1747.104910219,-1614.319613256 +gdb_55691,CC1(COC1)CC(=O)N,3.27584,0.99689,0.97577,4.6652,74.94,-0.2381,0.0237,0.2618,1310.4376,0.169499,-440.302681,-440.292733,-440.291789,-440.338489,35.714,-1886.3089967431,-1897.841357145,-1909.103261168,-1752.274329361 +gdb_65285,CC1(CC11COC1)C#N,2.6202,1.33457,1.09719,3.9672,76.76,-0.2585,0.0256,0.2841,1153.6003,0.146846,-401.927745,-401.91894,-401.917996,-401.961357,32.275,-1788.0517549961,-1798.5248802061,-1808.600792219,-1666.2660632941 +gdb_63377,CC1(CC(C1)(C)C#C)C,2.53739,1.28117,1.00477,0.635,91.95,-0.2527,0.0563,0.309,1305.1747,0.202811,-351.127469,-351.117218,-351.116274,-351.161714,40.025,-2197.9751467911,-2211.9849127251,-2225.025804763,-2043.7233944471 +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_76341,CC1C(O)C(O)C1(C)O,1.8295,1.75859,1.20954,1.3718,73.84,-0.2308,0.0485,0.2793,1136.7573,0.179762,-461.352413,-461.3421,-461.341156,-461.386744,39.07,-1929.4445929121,-1941.636465273,-1953.491365301,-1787.8496970981 +gdb_36561,C#CC(CCC#N)C#C,2.66293,0.8664,0.68351,3.7209,81.23,-0.2775,0.011,0.2885,1564.8564,0.121243,-363.555803,-363.546036,-363.545092,-363.591144,34.724,-1691.6732751951,-1699.7662587681,-1708.656178771,-1584.5995319981 +gdb_17199,OC1C2NC1C21CN1,5.20978,1.6134,1.45466,2.1194,65.19,-0.2395,0.0683,0.3078,869.7325,0.132314,-379.806919,-379.80043,-379.799486,-379.837253,26.232,-1467.476232166,-1477.624307714,-1486.514855226,-1359.138058334 +gdb_70352,OC12CC1OC1CC2C1,2.73909,1.80778,1.51436,1.6789,73.55,-0.2266,0.0663,0.2929,943.3434,0.160885,-422.986532,-422.979411,-422.978466,-423.017421,30.282,-1836.8694451601,-1849.28784827,-1859.956128779,-1706.7416488121 +gdb_103601,COC1(C)CC(C)(O)C1,2.739,1.23388,1.02755,2.4339,82.33,-0.2437,0.0733,0.317,1292.4725,0.202666,-425.417417,-425.407187,-425.406242,-425.451605,39.641,-2106.5684207971,-2120.5901094021,-2133.630373931,-1951.7688530961 +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_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_65565,CC1(CN2CC2)CCO1,3.24052,1.02435,0.95411,1.9071,82.4,-0.2335,0.0782,0.3117,1357.302,0.193226,-404.30013,-404.290702,-404.289758,-404.335066,35.029,-2021.0414541331,-2034.6778522121,-2047.125748245,-1873.344660803 +gdb_14018,CCC1CC11CCO1,4.98574,1.16842,1.09353,1.6303,75.81,-0.2203,0.0826,0.3029,1176.1384,0.176333,-348.974515,-348.966017,-348.965073,-349.007864,31.37,-1869.509953304,-1881.9528292651,-1893.215360797,-1736.938009401 +gdb_2100,OC1CCCC=C1,4.58846,2.32032,1.68173,1.762,65.34,-0.2416,0.0165,0.2581,761.2575,0.150411,-309.735245,-309.728618,-309.727674,-309.765479,25.872,-1623.556545736,-1634.507205295,-1643.991376321,-1511.527991475 +gdb_24623,c1cc2n(c1)C3(C2)CC3,4.05556,1.38083,1.13167,2.1321,84.51,-0.1957,0.054,0.2497,1092.3012,0.14946,-364.797368,-364.790043,-364.789098,-364.829407,29.205,-1842.9148668661,-1854.3173329051,-1864.392617409,-1720.3981271791 +gdb_10527,COC1(CC1)CCO,2.91985,1.34898,1.073,0.4191,71.27,-0.2472,0.0809,0.3281,1168.8598,0.174941,-386.10854,-386.099068,-386.098123,-386.142947,34.117,-1816.9359942661,-1828.7670489521,-1840.028952975,-1684.771931213 +gdb_3168,C1CC2(CC2)C=C1,5.52406,2.28332,1.90741,0.156,70.45,-0.2177,0.03,0.2477,725.5603,0.15001,-272.584377,-272.578022,-272.577078,-272.614577,24.898,-1665.561370687,-1676.683340203,-1686.167511229,-1553.767504792 +gdb_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_28362,CC1=CN=C(O)NC1=N,3.21067,1.39515,0.97836,2.5887,77.23,-0.2078,-0.0186,0.1893,1152.8068,0.12658,-434.132955,-434.125068,-434.124124,-434.165189,30.327,-1619.614534198,-1628.885352164,-1637.775272167,-1509.718883028 +gdb_46589,O=C1CNC23CC12NC3,2.6743,1.84863,1.43731,3.1531,71.69,-0.2066,-0.0176,0.189,938.9289,0.138166,-417.949614,-417.942482,-417.941538,-417.981003,28.666,-1653.170577973,-1663.8043454871,-1673.287261495,-1536.367307731 +gdb_33077,CCCc1coc(n1)C,4.44792,0.79851,0.71169,0.9357,82.8,-0.2269,0.0134,0.2403,1653.4782,0.170613,-403.204605,-403.195105,-403.194161,-403.239853,33.917,-1961.4412768221,-1973.2553887651,-1984.517292788,-1827.311228072 +gdb_24838,N=C1N=COC=NC1=N,2.53432,1.86926,1.26756,4.7224,69.44,-0.2744,-0.0654,0.209,948.0683,0.090994,-448.929361,-448.922184,-448.921239,-448.961518,26.17,-1343.595915422,-1350.645979037,-1357.756283516,-1253.400281798 +gdb_122729,COCCCC#CC#C,9.50881,0.41272,0.39949,1.9514,96.18,-0.241,-0.0095,0.2315,2630.5453,0.155742,-385.828272,-385.817486,-385.816542,-385.865499,37.018,-1874.2357235831,-1884.354933717,-1895.023841735,-1748.3411029491 +gdb_43554,N=C1NC(C#N)C1C#C,2.29598,1.5452,1.01996,3.2759,74.47,-0.2613,-0.0017,0.2596,1117.8129,0.099947,-395.689233,-395.680725,-395.67978,-395.722785,30.855,-1478.193458377,-1485.298115275,-1493.001415759,-1382.751849513 +gdb_67072,CC12C3CC1(CN23)C#C,2.70953,1.55249,1.32089,1.2915,82.99,-0.2322,0.0297,0.2619,1041.5788,0.146928,-364.721579,-364.713484,-364.71254,-364.753834,31.865,-1795.3565872651,-1806.2758713741,-1816.351783387,-1672.9753895221 +gdb_2220,CC1C2CCC12C,3.38628,2.72821,2.05233,0.2271,71.45,-0.2394,0.0916,0.331,754.5596,0.171811,-273.76442,-273.757051,-273.756107,-273.795136,28.482,-1778.19735366,-1790.460134538,-1801.130297574,-1653.356320637 +gdb_76935,CC1C(C=O)C1(O)C#C,2.21895,1.22607,0.99382,2.6861,78.6,-0.2414,-0.0288,0.2126,1251.752,0.131801,-421.783571,-421.773783,-421.772839,-421.818125,35.604,-1709.8522109251,-1718.819942044,-1728.302858052,-1595.395196834 +gdb_79430,OC1C2C3CC2(C=O)C13,3.6693,1.25454,1.06085,2.8207,74.18,-0.2468,-0.0285,0.2182,1118.9059,0.13514,-421.75231,-421.744552,-421.743608,-421.784678,29.658,-1690.2356520761,-1700.477226465,-1709.960142473,-1574.4069033111 +gdb_66868,OC12C3C=C4CN(C13)C24,2.96216,1.63391,1.31617,2.7523,79.96,-0.2323,-0.0466,0.1857,985.5601,0.124574,-400.727019,-400.719591,-400.718646,-400.758549,29.439,-1662.4370033761,-1671.9971029911,-1680.886395485,-1552.7157997081 +gdb_546,CCCOCC,15.76768,1.26349,1.21402,0.8667,61.68,-0.2481,0.0928,0.3409,1024.2518,0.164575,-272.836211,-272.828014,-272.82707,-272.868652,27.758,-1590.419050464,-1601.272446128,-1611.350240668,-1475.531565199 +gdb_123961,C1COc2c(non2)O1,3.61072,1.71315,1.19924,5.6224,59.56,-0.2637,-0.0367,0.227,933.7302,0.09141,-489.826844,-489.82064,-489.819695,-489.857564,23.938,-1303.464832345,-1311.125462217,-1318.235766696,-1212.4716347821 +gdb_74217,CC1=CC(=O)COCC1,2.19331,1.53651,0.95056,3.8081,81.42,-0.2332,-0.0503,0.183,1240.3092,0.159462,-423.052259,-423.043637,-423.042693,-423.085861,32.244,-1878.1137292031,-1889.590241304,-1900.259149322,-1749.6883647721 +gdb_46703,O=C1NCC2C3OC1C23,3.06895,1.81528,1.39852,4.487,67.28,-0.2377,0.0092,0.2469,915.1071,0.127307,-437.876591,-437.869914,-437.86897,-437.907693,26.564,-1619.6189267611,-1629.649658126,-1638.539578129,-1509.373125569 +gdb_32366,OCC1=COC(=N)C=C1,4.6526,1.01892,0.84024,4.6078,78.39,-0.207,-0.0419,0.1651,1306.7177,0.124927,-437.909021,-437.900811,-437.899867,-437.942346,30.254,-1639.9690436311,-1649.037803699,-1657.927723702,-1531.118194946 +gdb_26094,CC(C)(c1cnc[nH]1)O,3.2037,1.21265,1.07812,2.5822,77.01,-0.2192,0.0298,0.249,1186.7511,0.159557,-419.253411,-419.244439,-419.243494,-419.286992,34.213,-1843.4633097321,-1854.719566174,-1865.387846683,-1714.664577446 +gdb_125394,Cc1coc2n1cnn2,3.39438,1.7538,1.16475,6.8008,68.05,-0.2378,-0.0106,0.2272,976.2877,0.103246,-432.881033,-432.874303,-432.873359,-432.912161,25.619,-1461.873831814,-1470.093572205,-1477.797500198,-1364.6551174621 +gdb_51877,O=CCC1CCCCO1,3.93451,0.86983,0.75582,3.6769,79.92,-0.2392,-0.0164,0.2228,1516.4388,0.182928,-424.25228,-424.24336,-424.242416,-424.286751,33.16,-2003.2860869781,-2016.3527068851,-2028.207606913,-1862.0350660961 +gdb_36254,C#CCN1C2C3CC2C13,5.266,1.01469,0.98095,1.4661,82.32,-0.2195,0.0464,0.2659,1241.6936,0.146879,-364.668382,-364.660739,-364.659795,-364.700809,30.217,-1761.974990992,-1773.177909169,-1783.253821182,-1639.701724797 +gdb_115087,COC1CN=CNC1=N,2.35437,1.62873,1.19179,2.3432,76.21,-0.2384,-0.0118,0.2266,1087.884,0.149213,-435.275107,-435.266553,-435.265608,-435.308524,31.51,-1708.473573652,-1719.102948603,-1729.178233107,-1585.949303857 +gdb_103929,CCC1(O)CC2(C)CC12,3.1888,1.09979,1.02876,1.1669,86.09,-0.2369,0.0716,0.3085,1325.359,0.203849,-388.272681,-388.262814,-388.26187,-388.306743,38.325,-2152.421130936,-2166.671232817,-2179.712124855,-1997.798520773 +gdb_79415,CN1C2C3CC2(C3)C1=O,3.1014,1.52705,1.23825,3.3092,79.54,-0.2373,0.0176,0.2549,1051.2728,0.148265,-401.850364,-401.842726,-401.841781,-401.882498,29.525,-1739.4944810671,-1750.6999092801,-1760.775193784,-1616.781331063 +gdb_126162,CCC(C)N1N=CC=N1,3.71113,0.99572,0.95395,0.7613,81.4,-0.2539,0.0043,0.2581,1348.9691,0.17226,-399.34778,-399.338721,-399.337777,-399.382647,32.8,-1890.409768058,-1902.4999839611,-1913.761887984,-1755.6804482131 +gdb_14738,CC#CCCCCO,10.51924,0.52422,0.50717,1.4761,81.17,-0.2407,0.0615,0.3022,2149.8134,0.174403,-348.982536,-348.971821,-348.970876,-349.020695,35.507,-1874.543202993,-1885.594891501,-1896.856795524,-1744.98957738 +gdb_25210,N=C1OC=NC=NC1=N,2.48354,1.93655,1.32806,3.2554,69.12,-0.2712,-0.078,0.1932,926.4909,0.090814,-448.929974,-448.922772,-448.921827,-448.962103,26.216,-1343.980578439,-1351.014954329,-1358.125258808,-1253.767374563 +gdb_48267,O=CC(CC1CN1)C#N,2.41267,1.11587,0.8081,2.5575,73.27,-0.254,-0.0564,0.1976,1373.6348,0.134781,-417.995007,-417.985779,-417.984835,-418.030384,32.026,-1681.6550940101,-1690.97360266,-1700.456518668,-1567.3543296601 +gdb_97597,CCC#CC(C)CC#C,4.46569,0.57241,0.53451,0.8092,95.58,-0.2438,0.0452,0.289,2121.7795,0.179162,-349.907594,-349.896397,-349.895452,-349.945762,39.452,-2060.3442253301,-2071.9832622621,-2083.837534781,-1921.9251525651 +gdb_51073,O=COC12C3CC1OC23,4.29838,1.10037,1.03838,2.6513,65.84,-0.2523,-0.0093,0.243,1141.8207,0.111769,-457.699942,-457.692663,-457.691719,-457.732467,27.051,-1521.0410279151,-1529.8054461181,-1538.102370116,-1418.425736163 +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_38782,C1C2CC3OC4C(C12)C34,2.84657,1.9881,1.6516,1.6611,76.5,-0.2253,0.0813,0.3066,895.152,0.162811,-385.845143,-385.838779,-385.837835,-385.875418,27.596,-1884.8224279221,-1897.716482854,-1908.385390872,-1754.5653647201 +gdb_4825,Cc1cnc(o1)CO,6.55608,1.27827,1.08413,3.3044,64.21,-0.2361,0.0016,0.2377,1058.0773,0.11875,-399.836626,-399.828703,-399.827758,-399.869488,27.587,-1498.3885805241,-1506.7482554221,-1515.04517942,-1398.374313577 +gdb_129399,c1(c(non1)N)C(=N)N,2.79729,1.58441,1.01384,4.1176,67.16,-0.2357,-0.05,0.1856,1078.3807,0.102252,-466.162225,-466.154276,-466.153332,-466.194596,30.223,-1340.77337994,-1348.226931842,-1355.930859835,-1243.718445437 +gdb_61038,CC(C=O)N1CCC1=O,2.84011,1.20601,0.99466,5.1882,74.58,-0.2494,-0.0252,0.2242,1229.9078,0.145778,-439.116451,-439.107109,-439.106165,-439.151801,32.698,-1769.790615587,-1779.926140955,-1790.002052968,-1648.839510855 +gdb_49857,O=CC1CC(=O)N2CC12,3.62993,1.17065,0.97617,1.6319,69.78,-0.2607,-0.0401,0.2206,1161.396,0.124073,-437.89654,-437.88875,-437.887806,-437.929719,28.701,-1632.1371038021,-1641.4694176501,-1650.359337653,-1523.1946388031 +gdb_28932,c1cc(n(c1)C2CC2)N,2.94529,1.4652,1.03602,2.3257,82.48,-0.1698,0.0569,0.2267,1161.3689,0.161105,-382.08196,-382.073541,-382.072596,-382.115137,32.558,-1872.552116936,-1884.156013364,-1894.824293873,-1743.755894686 +gdb_58723,CC(C)C12C3C4C1N4C23,3.44355,1.32874,1.22334,2.1024,80.74,-0.2089,0.0694,0.2783,1116.2273,0.169889,-365.893327,-365.885068,-365.884123,-365.926186,32.214,-1902.7873830831,-1915.3808612041,-1926.642137718,-1767.414239004 +gdb_51376,O=COC1C2C3NC3C12,3.39569,1.37162,1.17096,5.7802,68.43,-0.2246,0.0273,0.2519,1046.049,0.123963,-437.798345,-437.79094,-437.789996,-437.830546,28.364,-1570.5188575471,-1580.09276236,-1588.982682363,-1460.9626887461 +gdb_89040,CN1CC1COC(C)=O,3.22877,0.97914,0.86225,1.5149,76.74,-0.2292,0.0148,0.244,1415.2486,0.168579,-440.287419,-440.277277,-440.276333,-440.324388,35.371,-1876.731954385,-1888.1425780411,-1899.404482064,-1743.425824952 +gdb_103959,CC1C2N1CC2(C)CO,2.51066,1.34587,1.07659,1.6202,81.6,-0.2225,0.0635,0.286,1224.6609,0.193489,-404.294599,-404.285064,-404.28412,-404.328534,36.651,-2017.570701854,-2031.13995647,-2043.587852503,-1869.245772015 +gdb_23878,OC(C=O)C(F)(F)F,3.37544,1.60465,1.38614,1.8053,40.7,-0.299,-0.0617,0.2373,844.2647,0.066602,-566.046119,-566.038572,-566.037627,-566.078624,26.135,-1079.0870667241,-1084.127219012,-1090.0521589901,-1005.3924097641 +gdb_28848,c1c(ncnc(=O)n1)N,3.1066,1.57003,1.2346,6.6834,68.75,-0.2476,-0.082,0.1656,969.7979,0.091011,-448.963936,-448.956611,-448.955666,-448.995702,27.294,-1365.292039097,-1372.24923138,-1379.359535859,-1274.851049454 +gdb_95068,CC1COC2CC(C2)O1,2.79326,1.56936,1.24123,0.3922,78.18,-0.2382,0.0774,0.3156,1088.9522,0.183994,-424.208385,-424.200526,-424.199582,-424.240198,32.158,-1975.7415794231,-1989.4739863791,-2001.328886407,-1832.8226396191 +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_52445,C(CCOC=O)CC#N,9.53662,0.42593,0.42102,0.3771,75.34,-0.2873,-0.0008,0.2866,2410.3684,0.145971,-439.125522,-439.115427,-439.114483,-439.162917,33.518,-1775.4827497261,-1785.1457608171,-1795.22167283,-1655.814900899 +gdb_91009,CC1OC2C3NC2C3O1,4.33389,1.41131,1.24715,1.2251,71.41,-0.2416,0.077,0.3186,1027.0895,0.149568,-439.019235,-439.012314,-439.01137,-439.050332,28.212,-1708.786700643,-1720.4414253001,-1730.517337313,-1585.1668001341 +gdb_121811,CCOCC(C)(O)C#N,3.54834,0.78949,0.75207,5.268,77.05,-0.2849,0.0196,0.3045,1600.0432,0.167659,-440.292835,-440.282111,-440.281167,-440.329012,38.016,-1880.1305431291,-1891.175956547,-1902.43786057,-1746.327426568 +gdb_91218,CN1CC2CC(=O)C12C,2.00384,1.69861,1.55058,2.3024,80.31,-0.2039,-0.0218,0.1821,1045.6078,0.169237,-403.132474,-403.123375,-403.122431,-403.166037,34.046,-1916.178425143,-1928.2441681951,-1939.506072218,-1780.9910237281 +gdb_94017,OC1COC(C=O)C=C1,2.42076,1.57048,1.4606,3.7716,70.57,-0.2465,-0.0501,0.1964,991.9011,0.135697,-458.960898,-458.952783,-458.951839,-458.993821,30.432,-1684.4506466051,-1694.4675727721,-1703.95048878,-1568.7141416631 +gdb_7145,CCOC(=N)OCC,5.73649,0.89495,0.78947,1.4112,70.64,-0.2533,0.0639,0.3172,1488.4609,0.163542,-402.217281,-402.207607,-402.206663,-402.252679,33.228,-1736.567779091,-1747.382896706,-1758.052432233,-1611.402951424 +gdb_44006,O=C1CC23CC2(CO3)O1,3.64791,1.48252,1.41152,2.4269,63.8,-0.2526,-0.0046,0.2479,931.4439,0.113015,-457.737264,-457.730604,-457.72966,-457.768283,26.606,-1544.4609188131,-1553.6137650871,-1561.9106890851,-1440.9005985071 +gdb_70391,CC12NC1CC2(C)C#N,2.36963,1.53016,1.33402,3.4966,79.61,-0.2435,0.0348,0.2782,1070.7734,0.158749,-382.052985,-382.044062,-382.043118,-382.08602,34.024,-1854.370043661,-1865.6576755531,-1876.326583571,-1725.4847151331 +gdb_6998,CC1OC(=N)C1(C)C,2.4994,2.03672,1.5608,2.7031,72.51,-0.2575,0.0348,0.2924,939.322,0.164045,-365.080362,-365.071526,-365.070581,-365.113225,32.799,-1787.325727083,-1798.667324749,-1809.336232767,-1660.826187773 +gdb_66816,OC12C3C4C5C4N(C13)C25,3.7302,1.8285,1.81782,0.2784,68.97,-0.2263,0.066,0.2923,811.4248,0.126624,-400.661877,-400.656095,-400.655151,-400.691595,25.325,-1621.5598120981,-1632.1527915271,-1641.04271153,-1510.7015621221 +gdb_21602,c1c(c(no1)C=O)N,3.76369,2.02246,1.3174,2.7945,59.5,-0.2268,-0.0716,0.1552,835.1396,0.084613,-414.655978,-414.64931,-414.648366,-414.686734,24.693,-1236.768783262,-1243.249696214,-1249.768259706,-1155.1813181 +gdb_109927,CCC1C(C)CC1(C)O,1.96786,1.31857,1.03315,1.2382,88.57,-0.2492,0.074,0.3231,1355.1862,0.226991,-389.493975,-389.483271,-389.482326,-389.528788,41.11,-2290.942487668,-2306.4444700041,-2320.670726543,-2123.4201749921 +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_113692,OCC1CN1C(=O)CO,3.57682,0.88325,0.74187,3.679,70.77,-0.265,-0.0114,0.2536,1496.934,0.145776,-476.20952,-476.199801,-476.198857,-476.245167,34.117,-1691.516397945,-1701.414724911,-1711.490636924,-1570.495639714 +gdb_7931,CC1OC(=N)CC1=O,3.48145,1.8496,1.28996,1.688,62.96,-0.2596,-0.0429,0.2167,917.0437,0.118129,-399.843051,-399.835476,-399.834532,-399.875647,27.435,-1502.420325849,-1510.998373879,-1519.295925386,-1402.239141508 +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_122911,CCOCCC(O)C#N,4.84634,0.55026,0.51044,3.8307,77.88,-0.2634,0.0096,0.2731,2127.8687,0.168261,-440.286547,-440.275705,-440.27476,-440.323877,37.081,-1876.1847665371,-1887.156133893,-1898.417410407,-1743.105167853 +gdb_28642,Cc1ncc(cn1)C#C,5.894,1.02127,0.87514,1.1208,86.43,-0.2478,-0.0488,0.1991,1273.3696,0.112691,-379.703094,-379.694932,-379.693988,-379.73699,29.585,-1635.4955319701,-1643.7064872351,-1652.003411233,-1533.892412235 +gdb_23760,c1c(c(ncn1)F)F,3.38172,2.36569,1.39195,1.0658,50.79,-0.278,-0.0527,0.2252,756.6392,0.061156,-462.754284,-462.748643,-462.747699,-462.784286,20.676,-1105.337023212,-1110.685282419,-1116.017853901,-1036.821825538 +gdb_41312,C1OC23CC4CC2NC134,3.09919,2.13211,1.76591,1.0387,73.3,-0.2147,0.0515,0.2663,833.9198,0.15123,-401.823181,-401.817229,-401.816285,-401.852969,26.366,-1722.43690392,-1734.7003123071,-1744.77622432,-1598.251617802 +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_51515,O=CCC1CC(=O)C=C1,4.85916,0.8395,0.75718,2.5058,76.31,-0.2443,-0.0537,0.1906,1438.5619,0.134913,-421.870202,-421.861626,-421.860682,-421.905353,30.429,-1764.2139431041,-1773.942215131,-1783.425131139,-1650.1315518861 +gdb_52390,N=COCCC1CCO1,6.28407,0.57777,0.55441,3.3096,79.07,-0.2533,0.0263,0.2797,1982.5064,0.170132,-440.260024,-440.250216,-440.249272,-440.29734,33.323,-1859.54134533,-1871.1615569921,-1882.423461015,-1726.4529615201 +gdb_98704,CCC(=O)N1CC1C#N,3.04213,1.08159,0.90552,5.3365,74.8,-0.2658,-0.0113,0.2546,1316.6057,0.134298,-418.019546,-418.01015,-418.009206,-418.054843,32.684,-1697.053537361,-1706.266624499,-1715.749540507,-1582.7025722911 +gdb_14913,C#CC1CCOCC1,4.58821,1.38738,1.13635,0.8133,73.77,-0.2508,0.0553,0.3061,1045.3603,0.15487,-347.781546,-347.773997,-347.773053,-347.813169,29.327,-1748.762788997,-1760.0240655111,-1770.100605033,-1628.4787263321 +gdb_130713,C1COc2n1c(=O)[nH]n2,3.37461,1.67949,1.14015,3.5542,62.46,-0.2153,0.0466,0.262,981.2539,0.10417,-470.038969,-470.031772,-470.030828,-470.07118,25.828,-1424.304240475,-1432.230306654,-1439.934234647,-1327.509094698 +gdb_122942,COCCCC(O)C=O,6.11223,0.49934,0.47954,2.7001,78.1,-0.2547,-0.0387,0.216,2257.9415,0.179091,-461.359926,-461.349057,-461.348113,-461.397315,37.25,-1934.1590680291,-1946.0020453861,-1957.8569454141,-1794.483094737 +gdb_50623,O=CC1OCC=CC=C1,3.31258,1.24765,0.9369,2.8975,78.4,-0.2271,-0.0399,0.1871,1206.9099,0.135573,-421.829458,-421.821416,-421.820472,-421.862689,29.931,-1738.646716408,-1748.710078241,-1758.192994249,-1623.35950791 +gdb_42435,C1CC1C(=O)CCC#N,5.90627,0.65236,0.62025,4.4052,78.63,-0.2635,-0.0283,0.2351,1759.4714,0.146543,-401.978353,-401.968973,-401.968029,-402.014121,32.9,-1819.8087304681,-1829.921038003,-1839.996950016,-1699.37594817 +gdb_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_79051,OC1C2C3C4COC13C24,3.66099,1.65445,1.39867,2.3968,71.12,-0.2368,0.0624,0.2992,930.7514,0.137203,-421.718876,-421.712372,-421.711428,-421.749422,27.26,-1669.2555161701,-1680.2839868451,-1689.766902853,-1552.2834460071 +gdb_13633,COC(C)C1CC1O,2.89513,1.66224,1.21137,2.8254,71.58,-0.2222,0.0713,0.2935,1061.873,0.175372,-386.112465,-386.103292,-386.102348,-386.146259,33.816,-1819.398967091,-1831.4176469681,-1842.6801785,-1686.8502410211 +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_23126,CCC1NC=CC1=NO,2.58479,1.22204,0.88071,2.4043,83.88,-0.1854,-0.0107,0.1747,1330.1456,0.159375,-419.183735,-419.174621,-419.173677,-419.217606,34.192,-1799.7409926481,-1810.9081428121,-1821.57705083,-1671.124237972 +gdb_131434,c1c(noc1OC=O)O,7.37486,0.84649,0.76861,2.5776,60.03,-0.2624,-0.036,0.2264,1339.5012,0.076516,-509.767953,-509.760374,-509.75943,-509.80093,26.781,-1278.781138321,-1284.6903905741,-1291.2083265571,-1195.941792704 +gdb_22459,CCC(O)C(CC)=NO,2.37173,0.94621,0.85671,1.7075,81.99,-0.2459,0.0079,0.2538,1515.9575,0.191077,-441.449855,-441.438652,-441.437708,-441.486271,40.406,-1978.3193863951,-1990.84132849,-2003.289224523,-1831.295282713 +gdb_45365,O=C1CC2CCC(C1)O2,2.65053,1.64326,1.48682,1.9784,73.39,-0.2398,-0.0162,0.2236,978.9964,0.162285,-423.07249,-423.06525,-423.064306,-423.10444,28.898,-1890.8088637821,-1903.152593321,-1913.821501339,-1761.346854483 +gdb_41831,C1OC2C3CC1C=CC23,2.31258,2.21716,1.91856,1.2848,78.19,-0.2113,0.0206,0.2319,868.7571,0.163808,-385.892665,-385.886319,-385.885375,-385.922872,27.483,-1914.6429106201,-1927.548260714,-1938.217168732,-1784.3431768061 +gdb_5964,CCCC(C)(C)C#N,3.1906,1.14138,1.04784,4.1225,79.01,-0.3095,0.0443,0.3538,1258.1635,0.186916,-329.15972,-329.149725,-329.148781,-329.194249,36.188,-1973.456819154,-1985.8488668861,-1997.704394423,-1834.8877717381 +gdb_10706,CCC1(CC1)C(=O)C,2.38561,1.96638,1.33797,2.7366,75.32,-0.2397,-0.0083,0.2314,1018.7465,0.175167,-349.022759,-349.013627,-349.012683,-349.056446,33.733,-1899.7834975001,-1911.8285327551,-1923.091064287,-1767.4236516391 +gdb_81660,CC1C2CC(=O)CC1O2,2.41113,1.61534,1.46157,2.577,73.85,-0.2408,-0.0178,0.223,1009.8416,0.15989,-423.043235,-423.035375,-423.034431,-423.075605,30.832,-1872.4510879871,-1884.4057619461,-1895.074669964,-1743.2526324681 +gdb_4804,c1c(nc([nH]1)CO)N,6.52018,1.27492,1.08076,2.3448,64.67,-0.1776,0.0393,0.2169,1045.8651,0.120515,-396.011062,-396.003109,-396.002165,-396.043543,28.896,-1446.973630609,-1455.313852728,-1463.611404235,-1346.360092567 +gdb_15228,CCC1C(C#N)N1C,2.42904,1.82983,1.31762,3.0783,72.73,-0.2458,0.0145,0.2603,1012.4336,0.152975,-343.971363,-343.962502,-343.961558,-344.004894,31.614,-1706.999555011,-1717.436912208,-1727.51345173,-1587.552589352 +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_70985,CC12CC3(COC13)C=C2,3.12673,1.60874,1.47067,1.8288,80.69,-0.2227,0.0068,0.2295,984.926,0.15895,-385.763501,-385.756142,-385.755197,-385.794598,30.814,-1833.5913381441,-1845.8610216211,-1856.52930213,-1703.8500873401 +gdb_83745,CN1C2COC3(CC3)C12,2.80995,1.55663,1.3764,0.6324,79.32,-0.2148,0.0877,0.3024,1042.2395,0.171417,-403.103022,-403.094957,-403.094013,-403.135305,31.888,-1897.697030075,-1910.4116174331,-1921.673521456,-1761.70641714 +gdb_60461,CC(C)OCCC1CO1,4.77771,0.58417,0.54505,1.2321,84.03,-0.2492,0.0869,0.3361,2087.2541,0.202773,-425.403483,-425.392618,-425.391674,-425.441481,38.223,-2097.8247103911,-2111.4479307811,-2124.488822819,-1945.41595198 +gdb_63688,CC1(O)CC1CCC=O,4.29905,0.63044,0.6076,2.6789,80.99,-0.2463,-0.0199,0.2265,1851.6458,0.178998,-424.223328,-424.212882,-424.211938,-424.259765,37.571,-1985.1184464101,-1997.2274875831,-2009.082387611,-1845.1011082221 +gdb_5040,CN1C=NC=NC1=N,3.54173,2.43737,1.45681,2.68,66.79,-0.2334,-0.0544,0.179,807.3888,0.110597,-374.944527,-374.937897,-374.936953,-374.975358,24.464,-1393.294000713,-1401.575864495,-1409.280419997,-1298.27847046 +gdb_47171,O=C1OCC=C2CCC12,2.45948,1.88567,1.13611,4.2204,74.8,-0.2463,-0.0061,0.2402,1046.0303,0.137355,-421.84996,-421.842552,-421.841608,-421.88209,28.479,-1751.5119059261,-1761.973108465,-1771.456024473,-1635.533810019 +gdb_8910,CCC(C)C(C)C#N,3.38399,1.23194,0.96462,4.0584,79.03,-0.3104,0.0385,0.3489,1254.2468,0.187411,-329.158611,-329.148722,-329.147778,-329.193251,35.662,-1972.7609116731,-1985.2194753591,-1997.075002896,-1834.261517756 +gdb_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_122580,OCCCC1CC=CC1,5.09601,0.62463,0.57644,1.3804,87.39,-0.2341,0.0308,0.2648,1935.5789,0.206206,-388.301202,-388.291404,-388.290459,-388.336843,35.984,-2170.318315125,-2184.6117151271,-2197.651979656,-2016.686541673 +gdb_73446,CC12C3OC1CCC23O,2.257,1.88491,1.53939,0.7923,74.01,-0.2147,0.0689,0.2836,975.8805,0.159363,-422.993979,-422.985963,-422.985019,-423.025907,31.875,-1841.5425046831,-1853.3992872381,-1864.068195256,-1712.066690186 +gdb_12618,CN1C=CC(=O)C1=N,3.6796,2.09118,1.345,4.4056,67.84,-0.2253,-0.0796,0.1457,862.0707,0.108099,-378.760395,-378.752961,-378.752017,-378.792894,26.214,-1438.624623364,-1446.4025974191,-1454.107152921,-1345.015968289 +gdb_1744,CC1(CC=O)CN1,5.30189,1.66512,1.49897,3.1736,61.23,-0.2388,-0.02,0.2188,844.8776,0.135252,-325.762375,-325.754666,-325.753721,-325.79469,27.334,-1491.9766935621,-1501.35920813,-1510.249755642,-1387.631359497 +gdb_129612,c1c(c([nH]n1)N)CC#N,3.32209,1.27083,0.96802,1.4952,71.34,-0.2131,0.0249,0.238,1147.6211,0.114974,-413.021369,-413.013094,-413.012149,-413.054661,30.119,-1537.664996343,-1545.8037880731,-1554.100084562,-1435.066647334 +gdb_124438,CC(C)(C)c1ccno1,3.10665,1.23436,1.0983,3.0207,80.84,-0.2508,-0.0053,0.2455,1200.796,0.170003,-403.160509,-403.151414,-403.15047,-403.194246,34.493,-1933.7706399581,-1945.8388930461,-1957.100797069,-1798.6924251091 +gdb_33280,C#CC1(CC1)C#CC#N,3.30769,0.83863,0.70587,5.4591,89.53,-0.26,-0.046,0.214,1521.7949,0.099202,-362.350706,-362.34197,-362.341026,-362.384615,31.719,-1563.3156817361,-1570.2785216001,-1577.982449593,-1468.7143074231 +gdb_114081,CCC1CC2(O)CN1C2,3.78855,1.0953,1.01717,0.7648,81.64,-0.2254,0.0674,0.2928,1276.9024,0.195541,-404.319284,-404.310726,-404.309782,-404.352142,34.299,-2033.060761519,-2047.2430924281,-2059.690988461,-1884.0600044871 +gdb_40784,C1C2OCC(C12)N1CC1,3.68209,1.20676,1.03938,2.2211,78.86,-0.2261,0.0877,0.3138,1201.0392,0.172193,-403.095737,-403.08792,-403.086976,-403.128353,30.651,-1893.1256270101,-1905.9958366,-1917.257740623,-1757.343974572 +gdb_71639,OC12CN3C1COCC23,2.77562,1.64039,1.55393,2.6114,71.6,-0.2408,0.0666,0.3073,949.3787,0.149476,-439.009179,-439.001894,-439.00095,-439.040698,28.923,-1702.4764701391,-1713.90278152,-1723.978693533,-1579.1213784281 +gdb_77786,CC1N2C(=O)CC12C#N,2.84229,1.37408,1.09639,3.8237,71.77,-0.2713,-0.042,0.2293,1092.6449,0.111592,-416.802144,-416.794005,-416.793061,-416.834913,29.978,-1560.974445657,-1569.19920612,-1577.496130118,-1458.408099607 +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_56359,CC(C#C)(C#C)C1CC1,1.97021,1.44949,1.2337,0.5394,86.63,-0.2608,0.0317,0.2925,1169.2279,0.155558,-348.668338,-348.658465,-348.657521,-348.702584,37.493,-1910.55155194,-1921.2443053001,-1931.913213318,-1783.0423506491 +gdb_31736,CNc1[nH]cc(n1)CO,5.9937,0.82739,0.74289,4.3509,76.55,-0.1855,0.0517,0.2372,1513.5201,0.148816,-435.293956,-435.284638,-435.283694,-435.32857,33.551,-1720.301490793,-1730.451448868,-1740.527360881,-1598.528349271 +gdb_90002,OC1CC2(CCO2)C=C1,4.02064,1.07885,1.00695,1.7166,77.43,-0.2435,0.0013,0.2448,1232.1426,0.15986,-423.015964,-423.007765,-423.006821,-423.049319,31.456,-1855.3382900481,-1867.0802384561,-1877.749146474,-1726.7579308941 +gdb_17646,NC(=O)C(O)C1CC1,3.47204,1.55387,1.13452,4.0738,64.62,-0.2547,0.0185,0.2732,1031.2634,0.141734,-401.019662,-401.01122,-401.010276,-401.052873,31.276,-1612.902697934,-1622.713801149,-1632.197344666,-1499.736469856 +gdb_111153,CCC1C2OC1C21CO1,4.15357,1.03133,0.95546,3.174,76.35,-0.2443,0.0737,0.3181,1298.0932,0.157719,-422.923678,-422.915405,-422.914461,-422.956618,31.796,-1797.4279944741,-1809.1235072161,-1819.7924152341,-1668.587219085 +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_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_91735,CC1CC2CC1CC2O,2.94402,1.33088,1.25661,1.2955,83.92,-0.2572,0.0793,0.3365,1146.4332,0.208653,-388.317216,-388.308948,-388.308003,-388.349578,33.901,-2180.367244251,-2195.6207330231,-2208.660997552,-2024.6778687881 +gdb_75166,CC1=CCC(C=O)C1=O,2.80107,1.3003,1.02098,2.9934,76.55,-0.2468,-0.0531,0.1937,1185.982,0.134678,-421.88384,-421.875091,-421.874147,-421.917999,31.201,-1772.7719108461,-1782.3916238161,-1791.874539824,-1658.0670307001 +gdb_40765,C1CC1C1OCC11CN1,3.08044,1.2659,1.08151,1.8631,78.73,-0.2451,0.0613,0.3064,1188.2889,0.171437,-403.081671,-403.073295,-403.072351,-403.115143,31.929,-1884.299085416,-1896.818517475,-1908.080421498,-1749.054580682 +gdb_47951,O=CC#CC#CC1CO1,13.11432,0.43433,0.43238,3.4006,95.96,-0.2655,-0.0905,0.175,2350.4377,0.086693,-419.350592,-419.341623,-419.340679,-419.386339,29.537,-1438.8392314421,-1444.7666814561,-1451.877613444,-1351.8727591321 +gdb_118322,CCCN(C=N)C(=O)C,2.04697,1.20222,0.80966,2.1088,82.84,-0.2462,-0.0127,0.2336,1463.5395,0.181703,-420.453101,-420.442749,-420.441805,-420.488891,37.042,-1968.427962028,-1980.595361538,-1992.450261566,-1827.6444353511 +gdb_43298,O=C1C=CC2C3CC1C23,3.0372,1.8056,1.38513,3.8153,77.89,-0.2284,-0.0486,0.1799,938.0382,0.13887,-384.694687,-384.688147,-384.687203,-384.72543,27.017,-1790.752553732,-1801.7590615921,-1811.2419776,-1674.160126514 +gdb_110808,CCN1C2CC(C#N)C12,2.40025,1.38946,1.07196,3.6254,80.1,-0.2487,0.0236,0.2724,1189.5295,0.159574,-382.038678,-382.030049,-382.029105,-382.072372,32.236,-1845.392272398,-1856.8643919361,-1867.533299954,-1716.920472301 +gdb_70803,CC12CC3(C)N1C2C3=O,2.93744,1.56929,1.23758,3.1003,76.85,-0.2419,-0.0086,0.2333,1058.746,0.14644,-401.927461,-401.919126,-401.918182,-401.959962,31.84,-1787.87354244,-1798.6415968801,-1808.717508893,-1665.3906882391 +gdb_59905,CC(C)CC(=O)NC=N,4.32281,0.67952,0.64734,1.5425,84.48,-0.2572,-0.0161,0.2412,1812.4218,0.181333,-420.460451,-420.449934,-420.448989,-420.497044,37.44,-1973.040153178,-1985.104013703,-1996.958286222,-1832.7605162281 +gdb_79983,CC1C2C=CC1(O)C2=O,2.29591,1.75226,1.47287,2.2474,73.33,-0.2315,-0.0017,0.2298,979.2639,0.134531,-421.81172,-421.803415,-421.802471,-421.844202,31.867,-1727.5159617661,-1737.4142887321,-1746.8972047401,-1611.7587490271 +gdb_40508,C1OC1C12OC3CC1C23,4.45846,1.25271,1.20128,2.4131,72.06,-0.2336,0.0678,0.3015,1064.9375,0.136094,-421.727526,-421.720483,-421.719539,-421.759378,27.677,-1674.6834690201,-1685.373712344,-1694.856628352,-1558.530925611 +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_86930,OC1CC(OC=O)C1=O,4.04056,0.93791,0.81885,3.8005,63.81,-0.2636,-0.0566,0.2071,1333.8626,0.109707,-494.909943,-494.900932,-494.899988,-494.944734,30.935,-1516.1426926611,-1523.819637767,-1532.116561765,-1414.693312631 +gdb_23886,OCC(O)C(F)(F)F,2.66969,1.78761,1.365,1.186,43.07,-0.274,0.0573,0.3313,880.3893,0.090655,-567.234782,-567.226629,-567.225685,-567.267724,28.989,-1197.1321772771,-1203.569164599,-1210.680724096,-1110.3407799781 +gdb_72967,CC12COC1C2(N)C#N,2.61055,1.51616,1.20855,2.5659,73.88,-0.2492,0.0155,0.2647,1062.182,0.135375,-417.969287,-417.960568,-417.959624,-418.002208,32.696,-1665.5155625301,-1675.1534732611,-1684.636389269,-1549.673636076 +gdb_51532,N=COC1CC(C1)C=O,6.81613,0.64611,0.63554,2.1835,77.16,-0.2576,-0.0294,0.2282,1716.793,0.145829,-439.076567,-439.067305,-439.066361,-439.112763,32.171,-1744.7630466311,-1754.948772719,-1765.024684732,-1624.342814513 +gdb_42511,O=C1C(CC11CO1)C#C,3.62594,1.1324,0.96629,3.2397,74.16,-0.2443,-0.0477,0.1966,1196.7368,0.109866,-420.567499,-420.559155,-420.558211,-420.600898,30.688,-1574.6077061911,-1582.7044548181,-1591.001378816,-1472.796880977 +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_44357,N=C1CC2CC3C(O1)C23,3.25497,1.65389,1.39575,3.3818,75.91,-0.2424,0.0309,0.2733,963.2373,0.150768,-401.936862,-401.930069,-401.929125,-401.968111,27.836,-1793.7727545491,-1805.5084278671,-1815.58433988,-1670.5042590801 +gdb_126314,CCc1ccnoc1=O,2.95197,1.41565,1.03089,4.9275,74.71,-0.265,-0.0819,0.1831,1139.8516,0.124183,-437.902177,-437.894129,-437.893185,-437.935155,29.629,-1635.674372035,-1644.8447885611,-1653.7347085641,-1526.6057777271 +gdb_24258,C1C2NC2C2=C1C=CO2,3.92769,1.5811,1.22853,1.6803,74.83,-0.2063,0.0169,0.2232,981.0303,0.12802,-400.745559,-400.739279,-400.738335,-400.776083,25.851,-1674.0710202361,-1684.3515001831,-1693.241420186,-1563.7185425141 +gdb_42712,O=C1C2C=CC11CCN21,2.58588,2.08767,1.68533,1.4022,74.1,-0.2375,-0.005,0.2325,863.1793,0.125147,-400.673809,-400.667091,-400.666147,-400.704686,27.288,-1629.0472494861,-1639.0528804911,-1647.942800494,-1518.916282441 +gdb_114932,COC1CN=C(O1)C#C,3.34277,1.12274,0.90167,2.1319,75.31,-0.2542,-0.0314,0.2229,1275.2778,0.123029,-437.859378,-437.850758,-437.849814,-437.893132,31.034,-1608.817614344,-1617.629095722,-1626.519015725,-1500.23596702 +gdb_60117,CC(C)OC1=NCCN1,3.91543,0.94189,0.85434,1.4738,81.14,-0.2115,0.0638,0.2753,1456.6214,0.183356,-420.436693,-420.427272,-420.426328,-420.471239,34.779,-1958.131794356,-1970.883404745,-1982.738304773,-1816.567646483 +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_16518,CC12CCC3CC1C23,3.42475,2.28889,1.77006,0.1917,77.54,-0.2456,0.0956,0.3412,836.5689,0.179571,-311.860085,-311.853274,-311.85233,-311.890451,28.299,-1934.3799511971,-1947.8820623501,-1959.144593882,-1800.192171619 +gdb_70258,CC12CC1CC(N2)C#N,3.61204,1.12748,0.98147,4.5752,79.91,-0.2335,0.028,0.2615,1238.3751,0.160899,-382.07767,-382.069384,-382.06844,-382.110347,32.213,-1869.8601033261,-1881.5474584511,-1892.216366469,-1740.7501265761 +gdb_57351,CC(C)(C)C1(C)CCO1,2.2459,1.409,1.28863,1.4676,87.44,-0.2392,0.0728,0.312,1205.1663,0.226657,-389.488251,-389.477721,-389.476777,-389.522866,40.809,-2287.3506261521,-2302.9617950541,-2317.188679102,-2119.7040666941 +gdb_125894,CC1CC2=C(C1)C=NN2,4.50098,1.17664,0.96659,2.7016,81.42,-0.2196,0.0284,0.248,1222.4252,0.163321,-382.105244,-382.097663,-382.096719,-382.137254,29.857,-1887.1630364921,-1899.2927854621,-1909.96169348,-1757.6345112391 +gdb_96136,CC1CCOC2CC1C2,2.46872,1.61741,1.227,1.3283,84.51,-0.2364,0.08,0.3164,1128.5184,0.208426,-388.286866,-388.278802,-388.277858,-388.318835,33.352,-2161.322346101,-2176.703846709,-2189.744738747,-2005.386359601 +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_131444,C1CNc2c1onc2O,3.26919,1.55539,1.07313,2.713,67.79,-0.2018,0.0035,0.2053,1052.615,0.115531,-453.922272,-453.915258,-453.914314,-453.953733,27.147,-1499.6799940461,-1508.610074625,-1516.906998623,-1396.036842552 +gdb_8578,CC1CC2CC(C2)O1,3.81158,1.87462,1.6357,1.2951,74.21,-0.2335,0.0846,0.3181,888.1094,0.179385,-349.000023,-348.993027,-348.992083,-349.030803,28.644,-1885.5164528761,-1898.9018473551,-1910.164378887,-1751.3324383521 +gdb_19115,OC1C2C3C4C3N2C14,4.62621,2.2365,2.18009,1.5023,62.52,-0.2238,0.0579,0.2817,681.5781,0.120687,-362.559417,-362.553708,-362.552764,-362.588926,23.351,-1461.1132909061,-1470.8628982391,-1479.160449746,-1359.2510099541 +gdb_42603,N=C1C2C3NC(=O)N1C23,2.6247,2.22471,1.49312,4.6132,66.29,-0.2489,-0.0183,0.2306,851.7424,0.103121,-432.85208,-432.845667,-432.844722,-432.882837,25.666,-1443.705563737,-1452.124224481,-1459.827524965,-1346.254043546 +gdb_126540,CCCc1conc1O,3.29039,0.99504,0.80958,2.0706,74.16,-0.2527,0.0006,0.2533,1422.0273,0.147551,-439.09168,-439.08283,-439.081886,-439.126101,32.246,-1754.2465901481,-1764.6908499441,-1774.766761957,-1632.7125295551 +gdb_110155,CCC1C(OC1=O)C#C,2.58729,1.16522,0.88702,3.894,75.44,-0.2711,0.0035,0.2746,1318.2379,0.13391,-421.821655,-421.812541,-421.811597,-421.85603,32.831,-1733.7502636811,-1743.140935866,-1752.6238518741,-1619.180925479 +gdb_120950,CCOC1CC2CC1O2,4.4039,0.93479,0.90789,2.4335,79.1,-0.2374,0.09,0.3273,1398.8875,0.182973,-424.197284,-424.188823,-424.187878,-424.230897,32.299,-1968.7756020141,-1982.1302485521,-1993.984521071,-1826.9861784101 +gdb_123583,C1C2CC3=NON=C3N12,3.97861,1.67144,1.28699,4.9569,66.47,-0.2646,-0.0447,0.2199,914.8826,0.103408,-432.792264,-432.786247,-432.785302,-432.82259,24.147,-1406.170485393,-1414.837639701,-1422.5409401851,-1308.448508823 +gdb_3904,O=C1NN=NC=C1,6.11904,2.84995,1.94436,1.0953,51.07,-0.2632,-0.0857,0.1775,584.2627,0.069139,-355.497046,-355.491966,-355.491022,-355.525927,18.61,-1028.957255241,-1034.656919488,-1039.990118479,-961.9537267481 +gdb_61274,CC(CC#C)CC(C)=O,4.2634,0.69853,0.66443,2.7305,85.35,-0.2469,-0.0133,0.2336,1744.9962,0.177976,-387.088318,-387.077296,-387.076352,-387.12538,39.183,-2037.0743090831,-2048.8225325811,-2060.677432609,-1897.7051876921 +gdb_29864,Cn1ccc(=O)c(c1)O,3.29161,1.36809,0.97235,6.1242,78.08,-0.2035,-0.0185,0.1851,1159.1687,0.126079,-437.950461,-437.942564,-437.94162,-437.983501,29.547,-1665.9730165911,-1675.238186976,-1684.128106979,-1556.943327841 +gdb_115537,CCC1NCC1(O)C#N,2.60367,1.11414,1.01677,2.5436,76.9,-0.2428,0.0123,0.2551,1285.8198,0.158311,-419.194853,-419.185232,-419.184288,-419.229429,35.075,-1806.7176377101,-1817.566640811,-1828.235548829,-1678.543276879 +gdb_36960,C1CC1CCCC2CC2,6.14338,0.51275,0.50709,0.0759,94.13,-0.2643,0.0944,0.3587,2282.2563,0.228966,-352.335155,-352.325055,-352.324111,-352.37151,37.628,-2327.957361051,-2343.8389863321,-2358.06587038,-2161.6586909251 +gdb_4697,C#Cc1cnc(o1)N,6.58257,1.39963,1.15523,1.9726,69.58,-0.2047,-0.0143,0.1905,953.2032,0.084408,-377.527126,-377.520181,-377.519237,-377.558022,26.113,-1292.588846357,-1298.896566825,-1305.415130317,-1211.345256127 +gdb_34562,N#CC1=CC2CCC1N2,3.63307,1.29286,1.2197,3.8136,79.6,-0.2454,-0.0485,0.1969,1057.6703,0.140505,-380.88867,-380.881827,-380.880883,-380.919967,27.43,-1751.60352224,-1762.4192673641,-1771.902183372,-1634.998544842 +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_45435,O=C1CC2OCC1CO2,2.62182,1.68043,1.66142,1.1687,66.57,-0.2486,-0.0249,0.2237,913.245,0.138193,-458.989236,-458.982192,-458.981247,-459.021059,27.414,-1702.2329966471,-1712.921984953,-1722.404273452,-1585.806231805 +gdb_45299,O=C1OC2CC=CC2=C1,4.49009,1.34214,1.08506,5.4709,76.14,-0.2506,-0.0616,0.189,1050.1998,0.11517,-420.683388,-420.676891,-420.675947,-420.71433,25.728,-1647.329096692,-1656.584854442,-1664.88177844,-1543.976481865 +gdb_97353,CN=CNC(=NC)C#N,3.39312,0.78219,0.64069,2.3235,88.36,-0.2426,-0.0601,0.1826,1714.6943,0.134244,-414.202621,-414.192432,-414.191488,-414.238468,34.63,-1651.059637697,-1659.774482689,-1669.257398697,-1536.693612411 +gdb_122836,CCCOCC(=O)OC,7.30496,0.52501,0.4974,2.3737,77.84,-0.2604,0.0174,0.2778,2249.6795,0.179079,-461.386744,-461.375503,-461.374559,-461.425192,37.308,-1950.9876043911,-1962.5971484001,-1974.452048428,-1811.97616313 +gdb_86678,CC1NC(C=O)C11CO1,2.43994,1.37544,1.0445,3.1086,73.11,-0.2418,-0.0304,0.2114,1181.8051,0.145426,-439.045887,-439.036893,-439.035949,-439.080386,32.578,-1725.511070511,-1735.8649690111,-1745.940881024,-1604.02595562 +gdb_11528,CN(CC1CC1)C=O,4.22656,1.11624,1.00799,3.8946,73.4,-0.2393,0.0332,0.2725,1211.949,0.165174,-365.072982,-365.064127,-365.063183,-365.107398,31.33,-1782.694710663,-1794.024385658,-1804.693921185,-1657.16969283 +gdb_38480,C1N2CC11CC3NC3C21,3.5317,1.68319,1.51547,2.9594,79.24,-0.2148,0.0713,0.286,930.978,0.16331,-381.942298,-381.936034,-381.93509,-381.972445,27.505,-1784.912954978,-1797.8691333011,-1808.538041319,-1654.215380458 +gdb_12938,CC1C2CC(=O)C12C,2.57523,2.0759,1.65231,3.1616,72.79,-0.2346,-0.0056,0.229,899.6913,0.152624,-347.806752,-347.798561,-347.797617,-347.839062,30.572,-1764.5797808511,-1775.4381965871,-1785.514736109,-1644.7268168691 +gdb_45327,O=C1OC2CN=CNC12,2.97885,1.6689,1.33245,3.7375,65.2,-0.2379,-0.0038,0.2341,945.065,0.115714,-453.975566,-453.968593,-453.967648,-454.007427,26.221,-1533.1224586921,-1542.0782671401,-1550.374563629,-1429.7303107981 +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_69547,CC12CC1C1(O)COC21,2.65206,1.56686,1.36754,0.7394,74.87,-0.2319,0.0599,0.2918,1038.3853,0.158297,-422.964586,-422.956478,-422.955534,-422.996597,32.479,-1823.0981326461,-1834.8971843731,-1845.566092391,-1693.6744013961 +gdb_46863,O=C1CCC2NC2C1=O,2.33641,1.79987,1.25657,5.5729,69.37,-0.2301,-0.0619,0.1682,1006.8769,0.125288,-437.892705,-437.885011,-437.884067,-437.925456,28.684,-1629.730606787,-1639.1231614991,-1648.013081502,-1520.519567936 +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_44474,O=C1OC2C3CC2(C3)O1,4.39294,1.47075,1.35398,5.0358,65.02,-0.2955,0.0251,0.3206,932.7648,0.1145,-457.725916,-457.719852,-457.718908,-457.75629,24.986,-1537.3399466811,-1546.8667883191,-1555.163712317,-1433.37488307 +gdb_54995,[O-]C(=O)C1CC11C[NH2+]C1,3.9666,1.11072,0.99617,5.4898,71.92,-0.2546,0.0133,0.2679,1207.9006,0.149432,-439.110476,-439.102288,-439.101344,-439.143391,30.985,-1766.0412493121,-1776.900920066,-1786.976832079,-1643.562160165 +gdb_93137,CC1OC=NCC2NC12,2.56182,1.70239,1.2007,3.4171,76.79,-0.2329,0.0324,0.2652,1072.9551,0.161027,-419.18422,-419.17613,-419.175186,-419.216909,31.033,-1800.045334513,-1811.8550538931,-1822.523961911,-1670.686864199 +gdb_128837,COCCc1c[nH]nc1,5.63814,0.66574,0.64195,2.1632,78.43,-0.2364,0.0233,0.2597,1755.4911,0.160459,-419.216416,-419.207276,-419.206332,-419.252016,32.087,-1820.2486142771,-1831.3994492071,-1842.068357225,-1692.7168226621 +gdb_43644,O=C1OC(C=C1)C1CC1,3.28279,1.28549,1.09076,4.5978,73.94,-0.2697,-0.0435,0.2261,1130.2381,0.136989,-421.861166,-421.853585,-421.852641,-421.893741,28.913,-1758.5437717801,-1768.896415262,-1778.37933127,-1642.844917378 +gdb_47722,O=C1CCCCC11CN1,2.46143,1.64706,1.12936,2.9193,79.2,-0.2486,-0.0226,0.226,1119.4744,0.173399,-403.168479,-403.160499,-403.159555,-403.20097,31.425,-1938.7718866881,-1951.5398123111,-1962.801716334,-1802.9117956251 +gdb_46305,O=C1NCC11CCC=C1,3.12494,1.30834,1.21035,3.5169,78.67,-0.2317,0.0132,0.2448,1099.1083,0.149375,-401.984153,-401.976188,-401.975243,-402.017098,30.065,-1823.448282668,-1834.448515438,-1844.523799942,-1701.244042463 +gdb_83454,OC1C2COC12CC#N,3.05243,1.20862,1.05612,3.3899,68.12,-0.2519,0.0208,0.2727,1146.2768,0.123735,-437.846464,-437.838241,-437.837297,-437.879781,30.402,-1600.7139631181,-1609.774565569,-1618.664485572,-1491.858094361 +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_3775,CN=c1[nH]cno1,7.88899,2.13033,1.69512,3.2942,53.98,-0.2201,0.0006,0.2207,696.2656,0.090384,-356.677429,-356.670767,-356.669823,-356.709383,22.532,-1141.806591274,-1148.290641771,-1154.809832772,-1063.360436166 +gdb_119411,CC12CC1(CCO)CC2,3.07584,0.92079,0.8222,1.0676,86.78,-0.2376,0.0816,0.3192,1511.9286,0.204812,-388.266707,-388.256728,-388.255784,-388.301749,37.341,-2148.6723921701,-2162.8522130431,-2175.893105081,-1994.664740827 +gdb_38182,C1C2CC(C3CCO3)N12,3.80231,1.19693,1.12605,2.3086,77.9,-0.2265,0.0781,0.3046,1162.2863,0.172491,-403.076665,-403.06877,-403.067826,-403.109651,30.205,-1881.1577753621,-1893.9790392501,-1905.240943273,-1745.6083012541 +gdb_84673,OC1C=CC2CC3C2C13,2.62296,1.84858,1.46083,1.9384,78.59,-0.2376,0.0101,0.2477,961.4563,0.162065,-385.863702,-385.856482,-385.855538,-385.895093,29.684,-1896.468367453,-1908.8252746811,-1919.494182699,-1766.911604295 +gdb_46258,O=C1CCC11CC2OC12,2.9747,1.49196,1.26096,4.1726,72.79,-0.2336,-0.0239,0.2097,1031.6342,0.134968,-421.787218,-421.779544,-421.7786,-421.819774,29.308,-1712.1407362481,-1722.435021393,-1731.917937401,-1596.429959175 +gdb_46930,O=C1OCC2OC2CO1,3.47176,1.42334,1.10623,3.866,61.2,-0.2863,0.0269,0.3132,1033.6249,0.113341,-494.899835,-494.892527,-494.891583,-494.932208,27.102,-1509.7998316891,-1518.545424622,-1526.8423486201,-1406.833134897 +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_50836,C1CN(C1)C(=O)CC=O,3.33478,0.92769,0.78341,4.3301,75.58,-0.242,-0.0243,0.2178,1452.0041,0.146313,-439.108109,-439.098654,-439.097709,-439.144923,31.901,-1764.5559355091,-1774.62055236,-1784.695836864,-1644.523503953 +gdb_107677,OCC12CC1CCOC2,3.0447,1.24282,1.04631,1.8788,77.88,-0.2479,0.0739,0.3218,1212.2433,0.18438,-424.213905,-424.205429,-424.204485,-424.246898,33.111,-1979.2054291031,-1992.550663006,-2004.405563034,-1837.0269499191 +gdb_126877,CCN=c1[nH]c(no1)O,5.43351,0.87935,0.8085,2.8972,70.49,-0.2158,0.0302,0.246,1408.6489,0.123804,-471.197137,-471.188322,-471.187378,-471.231986,31.614,-1523.213464073,-1531.9013261781,-1540.7912461811,-1414.702725266 +gdb_10417,COC1(COC1)C#N,2.72916,1.97495,1.42994,2.6422,61.48,-0.2732,0.0039,0.2772,897.2008,0.117483,-399.768652,-399.760525,-399.759581,-399.801726,28.079,-1455.734283758,-1463.96594682,-1472.263498327,-1355.853048719 +gdb_36170,C#CCC12OC3C1OC23,3.80443,1.22267,1.13356,0.3355,69.93,-0.2475,0.0394,0.2869,1083.21,0.109637,-420.46862,-420.461065,-420.460121,-420.501099,28.987,-1512.5602437801,-1521.1520970081,-1529.4490210061,-1410.172110286 +gdb_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_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_23822,FC1=NC(=N)N=NO1,2.43229,1.27222,0.86148,2.9314,46.92,-0.297,-0.0523,0.2447,1159.9691,0.042091,-470.873097,-470.863294,-470.86235,-470.912945,27.736,-979.244737243,-981.09149623,-985.831071707,-922.89003648 +gdb_34878,C#CC1N2CC2C11CC1,2.29874,1.75034,1.22257,1.7038,81.89,-0.2307,0.0264,0.2571,1063.3662,0.146877,-364.710258,-364.702215,-364.701271,-364.742617,31.773,-1788.252557876,-1799.2044724531,-1809.280384466,-1665.936621069 +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_133312,c1c(c(c(=O)[nH]n1)F)N,2.3466,1.89523,1.04924,4.817,65.92,-0.2257,-0.0465,0.1792,1022.451,0.090575,-494.064566,-494.057157,-494.056213,-494.096322,28.17,-1343.8067584461,-1350.711239973,-1357.822171961,-1253.498800711 +gdb_47743,C1CC2(CC2)C(=O)OC1,2.5143,1.71495,1.15369,4.3601,75.77,-0.2586,0.0144,0.273,1085.0674,0.161158,-423.065042,-423.057181,-423.056237,-423.097629,30.605,-1886.1351767501,-1898.0892232,-1908.758131218,-1757.072890684 +gdb_78466,OC1C2C1C1OC2C=C1,3.52328,1.46468,1.43199,2.0991,70.06,-0.2382,0.0052,0.2434,956.4791,0.137642,-421.780374,-421.77371,-421.772766,-421.811004,28.077,-1707.8460646521,-1718.7741338871,-1728.257049895,-1590.9267052451 +gdb_16411,CC1=CCC2CC1C2,3.4759,2.02161,1.62157,0.1816,80.07,-0.2199,0.0311,0.251,890.9752,0.179637,-311.877087,-311.870119,-311.869175,-311.907722,28.632,-1945.048859215,-1958.452451455,-1969.714982987,-1811.029879558 +gdb_123434,C(C1CN1)C1=NC=NN1,5.15614,0.98982,0.86207,3.141,73.11,-0.2572,0.011,0.2681,1302.9744,0.139801,-414.186744,-414.179143,-414.178199,-414.219693,28.066,-1641.096677304,-1651.435515588,-1660.918431596,-1524.912130936 +gdb_105927,COC12C3C1N1C3CC21,3.39713,1.62168,1.42776,2.3678,74.01,-0.2127,0.0789,0.2916,963.2047,0.148369,-401.838601,-401.831432,-401.830488,-401.870305,28.359,-1732.1130927,-1743.612822634,-1753.688734647,-1609.130113826 +gdb_84300,OC1C=CC(=O)C11CO1,2.31852,1.93169,1.1786,4.5565,68.15,-0.2426,-0.0617,0.1809,1001.0004,0.111781,-457.759022,-457.751129,-457.750185,-457.791662,29.311,-1558.1142596351,-1566.493387312,-1574.79031131,-1455.571131418 +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_125066,CC1=C(N=NO1)C1CO1,3.12803,1.39042,1.03166,3.1386,68.12,-0.2587,-0.0385,0.2202,1106.4779,0.111606,-453.905764,-453.897837,-453.896893,-453.939032,28.423,-1489.321075474,-1497.678240336,-1505.975164334,-1386.811832743 +gdb_131584,c1cnoc1C(=O)CO,4.50165,1.02664,0.84034,1.2828,66.88,-0.2678,-0.0748,0.1929,1269.3503,0.099903,-473.817796,-473.809646,-473.808702,-473.851426,28.454,-1446.3913022571,-1453.719979868,-1461.423907861,-1350.846781917 +gdb_48118,N=C(C=O)N1CC=CC1,3.01937,1.35688,0.94713,3.5503,76.97,-0.2273,-0.0558,0.1715,1185.3734,0.136645,-418.022218,-418.013979,-418.013034,-418.05558,30.06,-1698.730241409,-1708.66935646,-1718.151644959,-1583.165046424 +gdb_38764,C1C2OC3COC1CC23,2.40597,2.25243,1.84422,2.3351,72.82,-0.2433,0.0802,0.3235,861.1397,0.163449,-423.028095,-423.021848,-423.020903,-423.058328,26.841,-1862.9506017271,-1875.917447703,-1886.585728212,-1732.411159475 +gdb_115614,CC1NC11COC1CO,2.97133,1.04936,0.9419,1.9389,75.47,-0.2446,0.0517,0.2963,1333.948,0.17013,-440.233462,-440.224138,-440.223194,-440.267912,34.335,-1842.873451272,-1854.79737729,-1866.059281313,-1707.986626668 +gdb_73409,CC12CCC3C1C1C2N31,2.58952,2.25147,1.57638,1.7372,80.16,-0.2273,0.0783,0.3057,918.8471,0.173513,-365.966807,-365.959885,-365.958941,-365.997587,29.247,-1948.8967444031,-1962.3292020571,-1973.59110608,-1812.2190091131 +gdb_46137,N=C1COC(CO1)C#C,4.78243,1.04226,0.88688,2.6916,73.69,-0.2608,0.0073,0.2681,1251.6215,0.124047,-437.847137,-437.83896,-437.838016,-437.88015,30.511,-1601.136276675,-1610.22574454,-1619.115664543,-1492.089645182 +gdb_126987,CCOc1c(cno1)N,3.18647,1.10846,0.83317,3.4026,73.11,-0.1998,0.012,0.2118,1360.7051,0.135448,-455.125734,-455.116531,-455.115587,-455.160853,32.281,-1627.0116102901,-1636.345179156,-1645.828095164,-1512.292924946 +gdb_58052,CC(O)C(C#C)C1CN1,2.1619,1.37084,0.92932,1.3894,80.52,-0.2471,0.0394,0.2864,1296.0244,0.169013,-403.083721,-403.073722,-403.072778,-403.118821,37.068,-1885.5854788661,-1897.086463818,-1908.348367841,-1751.3625587841 +gdb_15178,OCCC#CC1CN1,8.53224,0.648,0.62922,2.4943,75.52,-0.2316,0.0366,0.2682,1738.5231,0.141553,-363.798803,-363.78971,-363.788766,-363.834496,31.055,-1610.9875404661,-1620.390762831,-1629.874306348,-1499.634813398 +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_111380,OCC1C(C#N)C2CN12,2.35111,1.44939,1.07669,2.8859,71.56,-0.2652,0.0122,0.2774,1128.5018,0.136656,-417.961551,-417.953238,-417.952294,-417.994849,30.795,-1660.661152906,-1670.5538322911,-1680.036748299,-1545.055797345 +gdb_32405,Cc1c(occ1CO)C,3.07841,1.15792,0.85482,2.12,79.48,-0.2015,0.0335,0.2351,1350.4618,0.157584,-423.061617,-423.05171,-423.050766,-423.096947,34.955,-1883.9859584251,-1894.6561214611,-1905.3250294791,-1756.6449295461 +gdb_49010,O=CC12CNC1C(=O)O2,3.16719,1.40082,1.12917,2.6383,63.25,-0.2546,-0.061,0.1936,1034.7001,0.100262,-473.812548,-473.805029,-473.804085,-473.844939,27.489,-1443.0981350251,-1450.822770815,-1458.526698808,-1346.776131034 +gdb_31988,COc1cnc([nH]1)OC,5.44402,0.89351,0.80975,2.3622,72.39,-0.1937,0.0538,0.2475,1422.456,0.135727,-455.15995,-455.150721,-455.149777,-455.194946,32.059,-1648.482458234,-1657.799711866,-1667.282627874,-1533.686589283 +gdb_26085,CC(C#N)N1C=CN=C1,3.3526,1.18684,1.01656,4.629,74.26,-0.2377,0.0049,0.2425,1172.7749,0.125712,-396.972155,-396.963941,-396.962996,-397.006154,29.531,-1655.386939761,-1664.453189793,-1673.342482287,-1546.854865648 +gdb_96948,CN=C1OC2C3NC1C23,4.20579,1.35416,1.21033,3.2356,74.64,-0.2257,0.0188,0.2445,1055.4242,0.137683,-417.953041,-417.94578,-417.944836,-417.985053,28.14,-1655.321051316,-1665.873870169,-1675.356786177,-1538.908719181 +gdb_74341,NC1=NC(CO1)C1CO1,4.41515,0.99352,0.86371,2.272,70.05,-0.2275,0.0515,0.279,1309.0685,0.137206,-455.141104,-455.132815,-455.13187,-455.17516,30.309,-1636.65642362,-1646.563535712,-1656.045824211,-1521.270696209 +gdb_90816,CC1CC2C3C4C2C1N34,3.59223,1.63554,1.44544,1.6652,80.1,-0.2287,0.078,0.3067,975.9309,0.173931,-365.963326,-365.956498,-365.955553,-365.99433,28.642,-1946.7123855741,-1960.2038290741,-1971.465105588,-1810.1752123001 +gdb_94050,CC1OCC(CC#N)O1,2.99501,1.1076,0.90408,4.3374,72.52,-0.2726,0.0324,0.305,1296.7248,0.147451,-439.108595,-439.09977,-439.098826,-439.14313,31.707,-1764.8609048831,-1775.3208524041,-1785.396764417,-1643.398380316 +gdb_33472,N#CC1(CO1)C1COC1,2.884,1.31304,1.02662,3.4309,68.78,-0.2613,-0.0048,0.2565,1140.098,0.123786,-437.840868,-437.832622,-437.831678,-437.874595,29.39,-1597.202422754,-1606.248592498,-1615.138512501,-1488.603832687 +gdb_103,CC1OC1C,8.15202,4.38313,3.43318,1.8159,46.02,-0.2573,0.0984,0.3557,432.2224,0.113178,-232.334436,-232.32857,-232.327626,-232.363064,20.451,-1180.084012765,-1187.956740679,-1195.070182703,-1098.672877632 +gdb_91004,CC1CC2C3CC2C3O1,4.05939,1.34582,1.18779,1.2141,82.48,-0.2357,0.0932,0.3289,1116.3658,0.185102,-387.057356,-387.050058,-387.049113,-387.088735,30.389,-2017.6453754251,-2031.7304424391,-2043.584714958,-1874.7101203871 +gdb_76717,CC1C(CNC=O)N1C,2.70883,1.02114,0.96694,2.8224,80.13,-0.2184,0.0283,0.2467,1353.0895,0.181425,-420.398535,-420.388263,-420.387319,-420.434517,36.591,-1934.187305934,-1946.4049061641,-1958.259806192,-1793.5242609851 +gdb_40520,C1OC1C12CCC1OC2,3.1786,1.33196,1.14619,1.7057,74.71,-0.2448,0.0659,0.3108,1116.3996,0.159483,-422.964244,-422.956337,-422.955393,-422.997125,30.13,-1822.8835245681,-1834.8087056041,-1845.477613622,-1694.0057261481 +gdb_5717,c1c2c(co1)NCC2,4.8632,2.00374,1.45885,1.9832,66.93,-0.19,0.0278,0.2178,818.9595,0.122762,-362.679545,-362.673547,-362.672603,-362.709469,23.992,-1536.4946920581,-1546.06294929,-1554.360500797,-1434.8928273411 +gdb_7292,CC(CC#C)C(N)=O,4.40251,1.09725,1.03331,3.4474,70.56,-0.2457,0.0261,0.2717,1168.5949,0.139621,-363.871177,-363.861533,-363.860589,-363.906233,33.913,-1656.4028768321,-1665.4603417381,-1674.943885255,-1544.6504265311 +gdb_87491,CC1NC11C2NC1C2O,2.92458,1.41799,1.15136,1.2002,76.45,-0.2401,0.064,0.3041,1118.5337,0.160062,-419.100239,-419.092204,-419.09126,-419.132532,31.922,-1747.346501184,-1759.190733559,-1769.859641577,-1617.7395373061 +gdb_132776,c1nc(c(c(n1)F)N)N,2.46129,1.84329,1.05753,3.6629,68.22,-0.2186,-0.0083,0.2102,1027.8981,0.103576,-474.219489,-474.212052,-474.211108,-474.251167,28.692,-1428.751396758,-1436.5268607771,-1444.23078877,-1331.656929188 +gdb_121514,CCCCC#CC#CC,7.79552,0.38411,0.37025,0.2698,109.06,-0.2245,0.0027,0.2272,2974.4899,0.179814,-349.929175,-349.91773,-349.916786,-349.969332,38.664,-2073.886497059,-2085.3699117591,-2097.224811787,-1936.7155396951 +gdb_122871,C(COCC(=O)CO)O,3.34344,0.85691,0.72534,4.6142,70.44,-0.2402,-0.0318,0.2085,1558.0437,0.156015,-497.281946,-497.271577,-497.270632,-497.318912,35.806,-1748.8926833601,-1759.27168222,-1769.939962729,-1622.0662118611 +gdb_88135,CC1OC11COCC1=O,2.63045,1.47317,1.09725,2.3546,69.57,-0.2418,-0.0421,0.1996,1121.3748,0.134469,-458.959119,-458.950717,-458.949773,-458.992399,30.782,-1683.3343080941,-1693.1711391781,-1702.654055186,-1567.821823865 +gdb_97344,CN=COC(=O)CC#N,8.47884,0.61611,0.57846,4.0125,72.29,-0.2799,-0.0396,0.2404,1825.4704,0.109749,-453.983831,-453.974202,-453.973258,-454.019902,31.953,-1538.3088205771,-1545.597965121,-1553.894889119,-1437.558485573 +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_124745,CC(O)C1=C(C)NN=N1,2.53696,1.31473,1.03651,4.7692,74.34,-0.2488,-0.005,0.2439,1208.8916,0.14755,-435.275914,-435.266646,-435.265701,-435.310928,33.227,-1708.9799734151,-1719.1613069401,-1729.236591444,-1587.4578354931 +gdb_88449,CC1OC1C1(O)CC1O,2.94668,1.15797,1.0385,2.3453,72.48,-0.2373,0.0735,0.3108,1231.609,0.156655,-460.119386,-460.110064,-460.109119,-460.15321,35.512,-1783.5606730831,-1794.5973013751,-1805.2655818841,-1655.018591978 +gdb_2291,CCCC1CCC1,7.35937,1.19042,1.09924,0.097,75.09,-0.2835,0.0895,0.373,1149.1136,0.195237,-274.984732,-274.976549,-274.975604,-275.017458,30.042,-1916.102496554,-1929.631590594,-1941.487118131,-1779.151794849 +gdb_75774,CC1C(=O)CC1(O)C#N,2.66224,1.25587,1.10336,1.3645,70.42,-0.2609,-0.039,0.2219,1138.0094,0.121432,-437.903237,-437.894093,-437.893148,-437.937245,33.163,-1636.3395315751,-1644.822198237,-1653.711490731,-1527.917271537 +gdb_33565,C1C=CC(O1)(C#N)C#N,2.20536,1.67906,1.23768,5.6189,68.52,-0.2974,-0.0401,0.2573,1012.755,0.088827,-415.612552,-415.604693,-415.603749,-415.645477,27.962,-1442.346379243,-1448.969736738,-1456.080668726,-1353.248886369 +gdb_9752,CC1(CO)CCC=C1,3.16107,1.61065,1.47255,1.6035,75.71,-0.2379,0.0161,0.2539,978.602,0.17725,-349.016525,-349.008088,-349.007144,-349.049125,32.219,-1895.871606394,-1908.352760404,-1919.615291936,-1762.82965825 +gdb_73199,OC12CCC1CC2C=O,2.38139,1.46208,1.32306,1.6338,75.06,-0.2433,-0.0256,0.2177,1076.0867,0.157916,-423.0072,-422.998538,-422.997594,-423.04083,32.617,-1849.8388011721,-1861.2902129131,-1871.959120931,-1721.4310069931 +gdb_66350,CC1(CCCOC1)C#C,2.25116,1.41252,1.31947,1.5158,83.81,-0.2429,0.0585,0.3014,1140.1632,0.18251,-387.070818,-387.061865,-387.060921,-387.103778,35.286,-2026.092901583,-2039.1394412021,-2050.99434123,-1884.149738274 +gdb_7695,CC1(C)CC2CC1O2,3.32364,2.04623,1.81927,1.6265,73.42,-0.2411,0.0865,0.3276,851.2086,0.177955,-348.992032,-348.984661,-348.983717,-349.022887,30.091,-1880.502028457,-1893.6521070611,-1904.914638593,-1746.3650771081 +gdb_130065,c1cn(nc1N)CC=O,4.38676,0.89762,0.79979,3.1747,73.88,-0.2059,-0.0326,0.1733,1391.0951,0.124572,-434.089226,-434.080573,-434.079629,-434.124662,30.778,-1592.174193137,-1600.964339209,-1609.854259212,-1484.287825785 +gdb_63480,CC1(C)NC1(C)CC#N,3.06941,1.05591,0.9143,4.584,83.69,-0.2496,0.0289,0.2784,1354.9034,0.180151,-383.273901,-383.263404,-383.26246,-383.309474,38.218,-1992.6542019911,-2004.731240205,-2016.586140233,-1851.9905295331 +gdb_111415,CCC1C2OC2C1CO,2.00742,1.42925,0.96242,1.7987,77.63,-0.253,0.0622,0.3152,1291.2039,0.181342,-424.180814,-424.171276,-424.170331,-424.215574,35.16,-1958.4405287841,-1971.119348129,-1982.973620648,-1817.370858003 +gdb_52917,CC#CC1(COC1)C=O,2.59836,1.02954,0.8392,3.6799,78.88,-0.25,-0.035,0.215,1412.8089,0.132936,-421.783926,-421.774088,-421.773143,-421.822114,32.913,-1710.0749766201,-1719.0113322891,-1728.493620788,-1597.8983302351 +gdb_63166,CC1(C)C2COCC12C,2.22121,1.63653,1.28467,1.5604,85.52,-0.241,0.0833,0.3243,1138.2814,0.205553,-388.293542,-388.284112,-388.283168,-388.326771,36.683,-2165.5115961851,-2180.0359194991,-2193.076811537,-2010.3662710251 +gdb_61589,OC(CC1CC1)C1CC1,4.31061,0.77727,0.74066,1.3536,85.94,-0.2588,0.0663,0.3251,1642.8025,0.205025,-388.260802,-388.250914,-388.24997,-388.296372,37.078,-2144.9669515251,-2159.2038757171,-2172.244767755,-1991.2906249341 +gdb_65277,CC1(CC1)N=C2CCO2,4.10461,0.98815,0.86397,1.9,85.42,-0.2239,0.0311,0.255,1394.6933,0.170315,-403.132089,-403.123193,-403.122249,-403.166349,33.54,-1915.936834178,-1928.1299615571,-1939.39186558,-1781.1868065361 +gdb_48628,O=CC12CC(C1)OCC2,3.38891,1.3386,1.1774,1.7375,75.21,-0.2435,-0.0266,0.2169,1082.6492,0.160424,-423.021399,-423.013659,-423.012715,-423.053792,30.171,-1858.748801463,-1870.7787765021,-1881.44768452,-1729.564778651 +gdb_54712,CC(=O)N1C2C3CC2C13,4.33516,1.20034,1.0975,3.6742,77.75,-0.2258,0.0236,0.2494,1144.1406,0.147028,-401.884434,-401.87653,-401.875586,-401.917524,29.786,-1760.873712697,-1771.912223516,-1781.988135529,-1638.7604612971 +gdb_72112,CC12OC3CC1C3C2=O,2.68243,1.92152,1.49068,3.0775,71.87,-0.2245,-0.0153,0.2092,925.4803,0.13629,-421.800746,-421.793563,-421.792619,-421.832149,28.588,-1720.6296780001,-1731.2320700641,-1740.714986072,-1604.19538305 +gdb_44033,O=C1CC23NC4C2OC134,3.25663,1.75885,1.56576,3.7054,66.32,-0.239,-0.0524,0.1866,857.2784,0.099667,-436.507329,-436.500778,-436.499834,-436.538298,26.031,-1388.2463183171,-1396.5790103281,-1404.282938321,-1291.2880202 +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_26416,CC(O)CC1=CNC=N1,4.34146,0.92323,0.79138,2.9591,77.9,-0.2097,0.04,0.2497,1443.2905,0.160141,-419.249584,-419.240594,-419.239649,-419.284093,33.383,-1841.0618327891,-1852.306794069,-1862.975074578,-1712.8454288551 +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_70163,CC12CC1OC(=O)C2=O,2.68998,1.7226,1.19657,5.3603,66.12,-0.2548,-0.0815,0.1733,1007.4652,0.11181,-457.800537,-457.792738,-457.791793,-457.832882,29.07,-1584.1652957701,-1592.603409293,-1600.899705782,-1481.437052398 +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_81801,CC1C2OC2(C)C11CC1,2.05836,1.76571,1.26821,1.8498,82.45,-0.2405,0.0824,0.3229,1118.7115,0.180783,-387.047543,-387.038554,-387.03761,-387.080634,35.036,-2011.4876296081,-2024.511578903,-2036.366478931,-1869.626669978 +gdb_86044,CC1CC(C)(C1)NC=O,2.96212,1.03895,0.95807,3.5274,83.35,-0.2449,0.0306,0.2754,1366.4339,0.192891,-404.376368,-404.366451,-404.365507,-404.411058,37.193,-2068.8814852751,-2082.2110314531,-2094.658927486,-1921.0303247311 +gdb_107253,CCC12OC1C1OC21C,2.51499,1.58324,1.18124,3.3198,74.69,-0.2427,0.0502,0.2929,1111.8899,0.156082,-422.944632,-422.935766,-422.934822,-422.978064,33.613,-1810.5768180601,-1821.900217965,-1832.569125983,-1682.044777099 +gdb_64591,OC1(C=O)C2CCOC12,3.75914,1.18872,1.1714,2.7262,71.26,-0.2292,-0.0331,0.196,1098.2949,0.135688,-458.955477,-458.947466,-458.946522,-458.988098,30.226,-1681.0489203161,-1691.1311074191,-1700.614023427,-1565.122907656 +gdb_55139,NC(=O)C1CC2CC1C2,3.4086,1.25754,1.17755,3.3038,78.71,-0.241,0.0316,0.2726,1130.4264,0.173696,-403.178579,-403.17047,-403.169525,-403.211684,31.678,-1945.109727588,-1957.79670455,-1969.057981064,-1809.634927051 +gdb_108206,COC12COC(C1)OC2,3.1875,1.43492,1.30789,2.0731,69.59,-0.2492,0.0701,0.3192,1040.7071,0.160567,-460.150985,-460.143226,-460.142282,-460.183266,30.191,-1803.3893299741,-1815.4067548331,-1826.0756628511,-1673.879002482 +gdb_7846,CC(=O)OC1CC1O,4.2791,1.28344,1.06749,1.2826,62.02,-0.2519,0.005,0.2569,1096.0266,0.127506,-420.887086,-420.878185,-420.877241,-420.922068,30.631,-1541.9810032451,-1550.615527085,-1559.506074597,-1436.663657739 +gdb_21703,NC=[NH+]C1=CN=N[N-]1,8.47921,1.12233,0.99135,13.7391,75.68,-0.2007,-0.0651,0.1356,1087.7551,0.097134,-390.917001,-390.909674,-390.908729,-390.948937,25.85,-1227.417016635,-1234.372326391,-1241.483258379,-1139.472257794 +gdb_34072,N#CC12CC3C(C1)C3N2,3.87928,1.41415,1.40835,4.5341,74.87,-0.2414,0.026,0.2673,962.9377,0.14007,-380.881448,-380.87493,-380.873985,-380.912144,27.132,-1747.071652242,-1758.0913377911,-1767.57362629,-1630.089541935 +gdb_35285,N#CC1CN1CC1CN1,3.84743,0.86821,0.76593,1.5887,78.32,-0.2511,0.0072,0.2583,1469.4808,0.148172,-398.074449,-398.065745,-398.064801,-398.108971,31.489,-1719.234725493,-1729.770601603,-1739.846513616,-1597.659876815 +gdb_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_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_31477,c1c(coc1CO)C#N,4.36083,0.92638,0.77288,4.0777,71.68,-0.2492,-0.0331,0.2161,1367.2242,0.101613,-436.722382,-436.714373,-436.713429,-436.755692,28.667,-1523.1940112941,-1530.6117951831,-1538.315723176,-1427.704711746 +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_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_70724,CC12CC1OCCC=C2,2.53717,1.56863,1.20803,1.1015,85.29,-0.2243,0.0255,0.2497,1126.0294,0.183568,-387.081717,-387.073399,-387.072455,-387.114118,33.201,-2032.9321221741,-2046.3771300081,-2058.232030036,-1890.6381813341 +gdb_67154,CC12C3CN1C(=O)C2O3,2.6495,1.76868,1.64972,4.0392,68.55,-0.2341,-0.0257,0.2084,905.9445,0.124482,-437.839206,-437.832085,-437.831141,-437.870546,27.792,-1596.159502796,-1605.9116201651,-1614.8015401681,-1486.063048746 +gdb_114942,CCC1CN=C(O1)C=O,3.5526,0.97963,0.81584,4.2691,74.82,-0.2601,-0.074,0.1861,1408.6969,0.14676,-439.111187,-439.102181,-439.101237,-439.145968,31.741,-1766.487408211,-1776.833776603,-1786.9096886161,-1645.179250858 +gdb_20426,c1[nH]nc(n1)N2CC2,6.19878,1.60427,1.34617,2.5674,63.63,-0.2193,0.0136,0.2329,876.708,0.110342,-374.893162,-374.886708,-374.885764,-374.92436,23.666,-1361.062000928,-1369.454306294,-1377.158861796,-1266.276766478 +gdb_114498,CCN1CC2OC(=O)C12,3.42233,1.13431,0.96323,4.6153,72.88,-0.2283,0.0032,0.2316,1254.0372,0.14742,-439.07326,-439.065035,-439.064091,-439.106518,30.49,-1742.687874368,-1753.5243272891,-1763.600239302,-1620.424020808 +gdb_68482,CC12CC(C1)OCCO2,2.71366,1.6845,1.2962,0.497,78.06,-0.2382,0.0756,0.3139,1052.8195,0.1837,-424.210615,-424.202775,-424.201831,-424.242185,32.527,-1977.1409244931,-1990.88525412,-2002.7401541481,-1834.0695000021 +gdb_114523,COC1CC2CC(O)C12,2.34831,1.56947,1.14474,2.957,78.17,-0.2416,0.0629,0.3046,1151.6577,0.182999,-424.186441,-424.177782,-424.176838,-424.219863,33.456,-1961.9715219271,-1975.2019216831,-1987.056821711,-1820.062244104 +gdb_15730,C#CCC(=O)C1CC1,6.85223,1.03444,0.97206,2.8762,72.22,-0.2475,-0.015,0.2325,1197.4753,0.12814,-346.576368,-346.567945,-346.567001,-346.610013,30.236,-1620.354367309,-1629.290095469,-1638.180642981,-1514.710089614 +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_3346,C1CCC2OC2C1,3.85605,3.15326,2.10159,1.7664,62.87,-0.257,0.0863,0.3433,671.1876,0.151252,-309.722894,-309.716893,-309.715949,-309.752474,23.783,-1615.806182077,-1627.1496622701,-1636.633833296,-1503.3672369301 +gdb_32333,Cn1c(coc1=O)OC,3.09725,1.36075,1.00893,4.9919,67.19,-0.2095,0.0292,0.2387,1147.0426,0.123197,-475.057735,-475.048675,-475.047731,-475.092434,31.143,-1596.6125642941,-1605.147314203,-1614.0372342061,-1488.3678893031 +gdb_112769,CCC1CN(C)C1C#N,2.36609,1.24481,0.92647,3.2206,83.41,-0.2333,0.0183,0.2516,1346.3348,0.181881,-383.265783,-383.255897,-383.254953,-383.300807,35.66,-1987.560083929,-2000.0205301421,-2011.87543017,-1846.5519090301 +gdb_106021,CCC12C3CN(C13)C2=O,2.70993,1.58175,1.24636,4.197,75.16,-0.2395,0.0024,0.2419,1062.5263,0.147642,-401.904588,-401.89657,-401.895625,-401.937537,30.325,-1773.520529083,-1784.4875038761,-1794.56278838,-1651.3187989141 +gdb_32933,CCOc1cnc(o1)C,4.5091,0.89336,0.77068,2.7083,76.75,-0.2133,0.0172,0.2306,1504.0224,0.146552,-439.122413,-439.113155,-439.112211,-439.157853,32.378,-1773.531824245,-1783.720060369,-1793.795972382,-1652.637195323 +gdb_99012,C(C(=O)NC(=O)CO)N,5.28875,0.702,0.62655,4.0034,67.8,-0.2519,-0.0354,0.2165,1713.2529,0.134255,-492.322625,-492.312354,-492.31141,-492.359607,34.726,-1613.886632046,-1622.549393791,-1632.032309799,-1500.080972297 +gdb_13055,O=CCC1OCC1=O,4.74095,1.16943,0.984,2.4636,60.01,-0.2549,-0.0465,0.2084,1108.3018,0.104354,-419.673494,-419.665559,-419.664615,-419.707354,26.743,-1408.2927208311,-1415.756312877,-1423.460868379,-1315.6422719991 +gdb_130140,c1(c(=O)[nH]c(=O)[nH]n1)N,3.28659,1.46848,1.01563,2.5708,64.44,-0.225,-0.0522,0.1728,1057.6819,0.091937,-486.138849,-486.131381,-486.130436,-486.170727,28.428,-1338.375668051,-1345.242499038,-1352.352803517,-1247.748935744 +gdb_18537,N=C1OC2C=CCC12,4.05155,2.07406,1.63527,2.7493,66.45,-0.2565,-0.0049,0.2516,791.873,0.121326,-362.67391,-362.667757,-362.666813,-362.704252,24.09,-1532.958678843,-1542.42967218,-1550.727223687,-1431.619112888 +gdb_31361,CNC1=NC(=N)C=CO1,3.8532,1.21413,0.92958,5.2494,78.22,-0.2179,-0.0123,0.2056,1218.6818,0.126148,-434.103858,-434.095528,-434.094584,-434.137437,30.042,-1601.355904825,-1610.348736304,-1619.238656307,-1492.30425326 +gdb_110170,COC1C(OC1=N)C#C,2.56779,1.2376,0.9123,1.6267,74.18,-0.2587,0.0058,0.2646,1266.8281,0.12185,-437.827297,-437.818238,-437.817294,-437.861626,32.303,-1588.6864981151,-1597.222503042,-1606.112423045,-1480.4656684661 +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_48341,O=CC1(CC(=O)N1)C#C,2.37197,1.42654,1.04691,3.9346,69.97,-0.2605,-0.0505,0.2101,1117.7937,0.097882,-436.672332,-436.663679,-436.662735,-436.706156,31.179,-1491.7871858441,-1498.800853937,-1506.50478193,-1396.620425922 +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_81659,OC1C2CCC=CC1O2,2.2269,1.81725,1.66654,1.3056,75.01,-0.245,-0.0044,0.2406,955.4786,0.161816,-423.014688,-423.007321,-423.006377,-423.04613,30.081,-1854.537588564,-1866.8016244601,-1877.470532478,-1724.756804693 +gdb_32463,c1c(c(c(o1)O)N)CO,3.17556,1.1661,0.86921,1.8592,67.87,-0.1891,0.0286,0.2177,1261.5413,0.123754,-475.029258,-475.020033,-475.019088,-475.063382,33.256,-1578.7429905011,-1587.174201425,-1596.063493919,-1470.137497835 +gdb_111184,COC1C2NC1C2C#C,2.84508,1.22422,0.97411,1.7206,79.73,-0.2402,0.0336,0.2738,1241.4485,0.146483,-401.820713,-401.812174,-401.81123,-401.854165,32.164,-1720.888211708,-1731.5282543121,-1741.604166325,-1599.002118566 +gdb_29254,NC1=COC(=O)NC1=N,3.29481,1.43225,0.99949,2.7627,69.06,-0.2152,-0.0313,0.184,1089.7857,0.10331,-470.066177,-470.058622,-470.057678,-470.098171,28.988,-1441.377505347,-1449.078923304,-1456.782851297,-1344.446190117 +gdb_71383,NC12C3N(CC13O)C2=O,2.71022,1.83534,1.31898,4.3215,65.99,-0.2373,0.0028,0.2401,939.3885,0.112345,-453.87925,-453.871597,-453.870653,-453.911012,29.935,-1472.683301848,-1481.212404176,-1489.509328174,-1369.229030563 +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_117127,CCCC(=O)C(C)C=O,2.46422,0.92808,0.74029,1.6194,80.89,-0.2504,-0.0502,0.2002,1616.2149,0.178244,-424.266647,-424.255565,-424.254621,-424.304188,38.0,-2012.301508781,-2024.01145423,-2035.866354258,-1872.976940529 +gdb_125889,CC1CC1N1N=CC=N1,3.64873,1.19485,1.15059,0.6489,78.84,-0.2443,-0.0019,0.2424,1146.0812,0.149804,-398.122441,-398.114549,-398.113604,-398.155664,29.521,-1749.350137421,-1760.3955508391,-1770.470835343,-1626.9601545521 +gdb_106864,OCC12CC1(CO2)C#C,2.80978,1.2218,1.01637,1.3533,76.61,-0.237,0.0236,0.2606,1198.4332,0.133801,-421.742833,-421.733955,-421.733011,-421.77683,33.096,-1684.2887492831,-1693.8275135921,-1703.3104296,-1569.4822126791 +gdb_3052,C1CC1COC=O,7.3142,1.34198,1.22071,4.173,58.5,-0.2751,0.0098,0.285,953.5294,0.124445,-345.660642,-345.653359,-345.652414,-345.692918,25.215,-1440.40925896,-1449.170539618,-1457.468091125,-1342.777016177 +gdb_94090,C1CN(CCC1O)C=O,3.59649,1.00864,0.86743,4.4985,77.45,-0.2417,0.0293,0.271,1342.7638,0.172818,-440.327466,-440.31887,-440.317926,-440.360881,32.784,-1901.8618073081,-1914.2425598781,-1925.504463901,-1766.325510889 +gdb_121350,CCCC1CCCC1C,2.99478,0.85964,0.74788,0.1014,95.58,-0.2906,0.0766,0.3672,1699.9359,0.25322,-353.586585,-353.576058,-353.575114,-353.622464,39.543,-2485.3893290071,-2502.7801134331,-2518.192989491,-2305.421002825 +gdb_6724,CC(=O)COC=NC,5.56704,0.94757,0.85619,4.3079,70.28,-0.2406,-0.027,0.2136,1365.2259,0.138416,-401.008601,-400.9991,-400.998156,-401.04378,31.998,-1605.961820885,-1615.108392069,-1624.591935586,-1494.030530519 +gdb_15721,COC1CCCC1O,3.37207,1.58305,1.27804,1.7802,70.99,-0.2425,0.0678,0.3103,1033.6358,0.177023,-386.137767,-386.128945,-386.128,-386.171575,31.914,-1835.2761998091,-1847.515135345,-1858.777039368,-1702.736258865 +gdb_31023,CCc1c(oc(n1)C)C,2.33317,1.31797,0.89685,1.4115,83.87,-0.2158,0.0168,0.2326,1365.1663,0.169823,-403.213944,-403.204099,-403.203155,-403.249157,34.978,-1967.3015833731,-1978.8992047111,-1990.161108734,-1833.1495718081 +gdb_34269,C#CC12CC=C3CC1C23,3.72441,1.50071,1.21672,0.5883,86.8,-0.2154,-0.0378,0.1776,1020.0665,0.135392,-347.418432,-347.411176,-347.410232,-347.449651,29.872,-1754.0759077,-1764.6337466251,-1774.116662633,-1638.0381984381 +gdb_4498,Cc1cc(c([nH]1)O)O,3.77509,1.67725,1.17275,1.2954,64.97,-0.1677,0.0576,0.2253,980.375,0.118091,-399.828661,-399.820309,-399.819365,-399.860964,30.592,-1493.3904713391,-1501.480944876,-1509.778496383,-1393.0254268611 +gdb_83296,CC1C2OCC(O2)C1=O,2.40939,1.91224,1.49002,1.0755,66.47,-0.2427,-0.0278,0.2149,938.1931,0.136947,-458.985259,-458.977848,-458.976904,-459.017132,28.554,-1699.7373933541,-1710.1960858571,-1719.679001865,-1583.342003962 +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_117268,C1CC(C1)C(=O)CCO,4.43018,0.71827,0.6659,1.189,79.84,-0.2409,-0.0113,0.2297,1730.5753,0.181224,-424.230237,-424.220207,-424.219263,-424.266942,35.425,-1989.453906091,-2001.8239910081,-2013.678891036,-1849.604740315 +gdb_74137,[NH3+]C1=CC(=O)NC(=O)[CH-]1,1.9802,1.76471,0.93796,12.3148,75.53,-0.1729,-0.0275,0.1453,1160.9805,0.114579,-453.968011,-453.959866,-453.958922,-454.001125,30.294,-1528.381628197,-1536.601996097,-1544.8989200951,-1425.7757490801 +gdb_121728,CCCC(=O)CCOC,6.63414,0.50068,0.4737,1.3926,84.31,-0.2444,-0.0098,0.2346,2384.851,0.202016,-425.444655,-425.433014,-425.43207,-425.483609,39.347,-2123.6605109391,-2136.7967843451,-2149.8376763831,-1971.851651132 +gdb_12953,NC1C2NC(=N)C12O,2.71364,2.20185,1.74157,2.541,63.27,-0.2339,0.0155,0.2493,812.5862,0.119673,-395.928563,-395.921012,-395.920068,-395.960046,28.718,-1395.204765618,-1403.797246355,-1412.094797862,-1293.964973594 +gdb_36909,C(C1CC1)C1CC=CC1,4.59265,0.79877,0.74488,0.1015,90.8,-0.2335,0.0314,0.2648,1609.441,0.207271,-351.157174,-351.148338,-351.147394,-351.191474,34.057,-2216.615301636,-2231.5129928051,-2244.553884843,-2062.3980622871 +gdb_106119,COC12C3CC1N(C)C23,3.14703,1.37493,1.18606,0.4928,79.45,-0.2056,0.0901,0.2957,1133.8682,0.170406,-403.058413,-403.049935,-403.048991,-403.091367,32.549,-1869.704481094,-1882.1599072351,-1893.421811258,-1734.1349266981 +gdb_95967,OC1CCOC11COC1,2.56941,1.57476,1.18285,4.0471,70.83,-0.2392,0.0595,0.2988,1082.0824,0.159385,-460.137187,-460.128692,-460.127748,-460.170875,31.538,-1794.7309607921,-1806.286539027,-1816.955447045,-1666.1035384631 +gdb_21563,c1c(noc1N)C#N,7.65776,1.30883,1.11868,6.7373,60.71,-0.245,-0.0476,0.1974,954.5444,0.073293,-393.58625,-393.579575,-393.578631,-393.617036,24.414,-1181.085517129,-1186.673484774,-1192.599052261,-1106.150274876 +gdb_38792,C1C2OC3CC4C1C2C34,2.64591,2.34311,1.91495,1.4257,76.24,-0.2377,0.0733,0.311,830.5518,0.163331,-385.853842,-385.848045,-385.847101,-385.883544,26.049,-1890.281128713,-1903.530981248,-1914.199889266,-1759.664502854 +gdb_76027,NC1C(C#N)C1(N)C#C,2.62045,1.22248,1.06743,4.9363,78.94,-0.2353,0.0051,0.2404,1171.369,0.123417,-396.879298,-396.869866,-396.868922,-396.913124,34.959,-1597.118336548,-1605.420280618,-1614.310200621,-1488.477703378 +gdb_109949,CN1CC2(CO2)C1CO,2.33372,1.40149,0.98526,2.7902,76.16,-0.225,0.0683,0.2933,1239.4155,0.169685,-440.226331,-440.217084,-440.216139,-440.260655,34.228,-1838.3986845931,-1850.370928804,-1861.632205318,-1703.432793855 +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_109395,C1CCC=C(CC1)CO,2.82854,1.0816,0.85093,1.4643,88.26,-0.2206,0.0328,0.2534,1430.1526,0.207248,-388.304223,-388.294859,-388.293915,-388.338419,35.772,-2172.214019814,-2186.779758722,-2199.82065076,-2017.675495857 +gdb_124361,CC(=O)Nc1c[nH]nn1,5.15024,0.99253,0.83656,1.1846,70.0,-0.229,-0.0036,0.2255,1303.727,0.113825,-450.163897,-450.155641,-450.154697,-450.198309,29.134,-1490.4267463321,-1498.5768332241,-1506.873757222,-1388.275183731 +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_41551,C1OC2C1C1C3CC2N13,3.27343,1.86973,1.66208,1.3159,72.31,-0.2368,0.0613,0.2981,869.5465,0.151625,-401.886842,-401.880727,-401.879783,-401.91713,25.796,-1762.3847543691,-1774.5458787891,-1784.621790802,-1638.513222751 +gdb_67520,CC12C3CC3C1CC2=O,2.38549,1.7433,1.48348,2.8655,78.56,-0.2259,-0.0199,0.206,997.872,0.158672,-385.860248,-385.852284,-385.85134,-385.892401,31.593,-1894.3009513671,-1906.1909918991,-1916.859899917,-1765.2223500671 +gdb_125539,CC1=NN2CC(O)C2=C1,4.79747,1.09153,0.93495,0.932,77.45,-0.2344,0.0189,0.2533,1247.165,0.137061,-417.992962,-417.984752,-417.983808,-418.026272,30.146,-1680.371838105,-1690.3291509171,-1699.812066925,-1564.774012652 +gdb_37523,C1C2C3C4COC(C13)C24,3.58035,1.90662,1.66528,1.6267,76.91,-0.2326,0.0965,0.3291,868.6805,0.164014,-385.864346,-385.858554,-385.857609,-385.894158,25.598,-1896.8724832491,-1910.1254733291,-1920.793753838,-1766.3248833801 +gdb_26292,CN(C)c1ncncn1,3.8032,1.30807,0.98537,2.8326,80.07,-0.2318,-0.032,0.1998,1173.4748,0.138329,-414.248458,-414.239993,-414.239049,-414.282143,29.709,-1679.82276773,-1689.6194382381,-1699.102354246,-1564.100067986 +gdb_97759,C1C(CC1=O)C#CCO,7.04551,0.55311,0.54394,2.9667,79.97,-0.2406,-0.0239,0.2167,1970.6392,0.133221,-421.793546,-421.783925,-421.782981,-421.830297,33.387,-1716.1116132001,-1725.1841383221,-1734.66705433,-1603.0332363821 +gdb_128853,COCCn1cncn1,3.66906,0.98778,0.87579,3.8285,73.59,-0.2556,0.014,0.2696,1358.4316,0.149234,-435.277123,-435.268446,-435.267502,-435.312293,30.13,-1709.7386317961,-1720.29082314,-1730.366735153,-1588.314385278 +gdb_104968,OCC1(CO1)C(=O)C#C,2.50035,1.35208,1.08459,3.5513,68.41,-0.2657,-0.0702,0.1956,1129.5544,0.109131,-457.704172,-457.694989,-457.694044,-457.738777,32.607,-1523.6953909851,-1531.2650320521,-1539.5613285411,-1422.3853179531 +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_14888,C1COCC(=C1)C#N,4.82576,1.4617,1.16724,4.176,69.94,-0.2685,-0.0434,0.2251,978.5654,0.120731,-362.685782,-362.678799,-362.677854,-362.717093,25.866,-1540.408465691,-1549.3586265581,-1557.655550556,-1439.676955957 +gdb_35180,N#CC1OC11C2CC1N2,3.91125,1.2079,1.09227,3.1929,71.37,-0.2594,-0.0123,0.247,1093.0757,0.113316,-416.711611,-416.704461,-416.703517,-416.74349,27.308,-1504.16417336,-1513.009540224,-1521.306464222,-1401.0393443 +gdb_72451,OC12CCC(C1)C1NC21,2.31245,2.13075,1.49857,1.7033,76.39,-0.2274,0.0809,0.3083,949.8585,0.174739,-403.136832,-403.129842,-403.128898,-403.167577,30.247,-1918.9131093651,-1932.3022688981,-1943.564172921,-1781.957387588 +gdb_63469,CC1(O)CC1(C)C1CN1,2.63424,1.32732,1.05566,2.9984,82.29,-0.2302,0.0698,0.3,1234.9135,0.192241,-404.30592,-404.295879,-404.294935,-404.340396,38.258,-2024.6747312431,-2037.9264663051,-2050.374362338,-1876.689283773 +gdb_124384,CC(=O)Oc1ccon1,5.07058,1.03281,0.86262,1.7526,64.98,-0.2672,-0.0239,0.2432,1259.0911,0.09983,-473.845827,-473.837791,-473.836847,-473.880258,27.947,-1463.981007036,-1471.381220673,-1479.085148666,-1368.9391214051 +gdb_88301,CC1CC1C(=O)CC#N,2.51607,1.10085,0.96845,2.435,77.91,-0.265,-0.0376,0.2273,1300.1561,0.146185,-401.975251,-401.96586,-401.964916,-402.01066,33.559,-1817.8621975501,-1827.9676024861,-1838.043514499,-1697.204139521 +gdb_89130,CC12CC(O)C1C2C#C,2.21602,1.62797,1.15732,1.9845,82.02,-0.2487,0.0374,0.2861,1125.2186,0.157823,-385.833077,-385.824214,-385.823269,-385.865965,34.761,-1877.2509043281,-1888.576814269,-1899.245094778,-1748.6335221431 +gdb_4802,COc1nc(co1)O,7.00899,1.36772,1.15278,2.0848,56.34,-0.2052,0.0294,0.2345,968.9888,0.095594,-435.757725,-435.750446,-435.749502,-435.789437,26.022,-1312.544260066,-1319.5303177631,-1326.64187726,-1224.9232958691 +gdb_33424,C#CC(CN1CC1)C#N,2.57621,1.04453,0.81299,4.9342,79.59,-0.2536,0.0157,0.2694,1405.4016,0.134364,-380.806996,-380.797776,-380.796832,-380.841774,33.074,-1700.3523521741,-1709.6765084051,-1719.159424413,-1585.931733605 +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_53725,CC(=O)C#CC(=O)C=O,3.19227,0.73388,0.6728,2.393,72.77,-0.2747,-0.1215,0.1532,1636.7477,0.08444,-456.558255,-456.548544,-456.547599,-456.595114,31.261,-1432.4737801461,-1437.934990973,-1445.045295452,-1345.9490741721 +gdb_62047,CC(OCC1CN1)C#N,3.98524,0.71837,0.66446,5.3793,77.88,-0.2563,0.0146,0.2709,1699.4271,0.157921,-419.175817,-419.166008,-419.165064,-419.2122,34.285,-1794.7723763861,-1805.5034077951,-1816.172315813,-1667.731924318 +gdb_93811,CC1OCC(O)CC1=O,2.40972,1.51354,1.13826,2.8194,71.58,-0.2389,-0.0277,0.2112,1127.1802,0.158698,-460.187368,-460.178588,-460.177643,-460.220968,33.232,-1826.2199899211,-1837.596728091,-1848.2650086,-1697.5373468 +gdb_42159,O=C(C#C)C(=O)C1CN1,3.96335,1.0184,0.86125,1.8412,71.95,-0.2614,-0.1101,0.1513,1283.3799,0.098784,-436.63897,-436.630212,-436.629268,-436.673549,30.513,-1470.852230586,-1477.800010234,-1485.503938227,-1376.159239959 +gdb_92463,CC1CC2OCC1C=C2,2.56512,1.65062,1.62539,1.5474,81.23,-0.2329,0.0148,0.2477,995.9543,0.185771,-387.104532,-387.097029,-387.096085,-387.136063,31.054,-2047.2487400091,-2061.2051676781,-2073.060067706,-1904.408866339 +gdb_31873,c1c(ncc(n1)O)CO,4.94386,1.02007,0.85008,1.3112,71.87,-0.2362,-0.0426,0.1936,1273.9517,0.113857,-453.995116,-453.987193,-453.986248,-454.028224,29.063,-1545.390259642,-1553.7499345401,-1562.0462310291,-1442.7806154711 +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_121471,CCOC=NC(C)C#C,2.73901,0.79936,0.70419,2.6345,85.72,-0.2469,0.0239,0.2708,1706.4312,0.167122,-403.114085,-403.103312,-403.102367,-403.151081,37.957,-1904.639162142,-1915.654455128,-1926.915731642,-1771.605999124 +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_24296,C1C2CN3C=CN=C3N12,3.97547,1.71216,1.31229,4.7971,73.8,-0.2088,0.0295,0.2383,934.28,0.128809,-396.937041,-396.930781,-396.929837,-396.967597,25.255,-1633.3525887351,-1643.6449913531,-1652.534911356,-1522.6600011351 +gdb_62005,NC(=O)OCC(O)C#C,2.74271,1.00843,0.86948,2.0598,66.52,-0.265,0.0257,0.2907,1343.4967,0.121523,-475.02053,-475.010438,-475.009494,-475.056851,35.409,-1573.2660919491,-1581.15325257,-1590.043172573,-1466.039236556 +gdb_11185,O=C1COC(O1)C#N,4.26279,1.63431,1.42713,2.9868,50.97,-0.3043,-0.0273,0.277,830.6433,0.072328,-434.568646,-434.562061,-434.561117,-434.600056,22.888,-1194.2381057691,-1199.8825492241,-1205.8081167111,-1119.798595626 +gdb_80627,OC1C2CC(O2)C11CO1,2.50076,1.86463,1.40482,2.7174,67.13,-0.2375,0.0541,0.2916,950.5018,0.136259,-458.903519,-458.896184,-458.89524,-458.935073,29.148,-1648.4448076941,-1658.9511908811,-1668.4341068891,-1531.8492429311 +gdb_22375,ON=C1CC2(O)CNC12,3.21986,1.18608,1.00324,1.175,72.98,-0.2244,-0.0007,0.2237,1187.2066,0.13484,-455.049733,-455.041276,-455.040332,-455.082845,32.398,-1579.3202987811,-1589.121989361,-1598.604905369,-1463.3422028741 +gdb_8356,CC#CC12CC(C1)O2,6.21484,1.07182,1.06756,1.9973,76.15,-0.2327,0.0239,0.2566,1169.9281,0.129275,-346.510813,-346.503031,-346.502086,-346.54468,28.131,-1579.218014814,-1588.5559762431,-1597.445896246,-1473.7130441171 +gdb_11983,CC1(C)C(O)C2CN12,2.60828,2.19603,1.81871,1.818,70.85,-0.2319,0.0657,0.2975,860.0229,0.164085,-365.019369,-365.010976,-365.010031,-365.051401,32.251,-1749.052070646,-1760.6716547991,-1771.340562817,-1622.031071357 +gdb_72471,CC12COC(C1)CC=C2,2.58335,1.79561,1.44189,1.4272,82.52,-0.2342,0.0225,0.2566,1012.4887,0.185104,-387.116319,-387.108725,-387.10778,-387.147715,31.537,-2054.645188592,-2068.544512942,-2080.398785461,-1911.720601207 +gdb_9544,CC1CCC1(O)CO,3.32023,1.57016,1.35131,2.252,70.7,-0.2461,0.062,0.3081,1007.5494,0.175802,-386.130164,-386.121194,-386.12025,-386.163161,33.942,-1830.505248882,-1842.6513130861,-1853.913844618,-1697.4563981391 +gdb_57523,CC(C)(C)CC1(C)CO1,2.61321,1.07886,0.98667,1.67,88.61,-0.2591,0.0702,0.3293,1397.9529,0.225726,-389.484822,-389.473931,-389.472987,-389.520205,41.638,-2285.1988977911,-2300.5835359441,-2314.810419992,-2118.034265245 +gdb_40681,C1OC1C1CC11CCC1,3.65174,0.97313,0.89502,1.7149,84.08,-0.2519,0.0808,0.3328,1390.8699,0.182332,-387.040457,-387.031742,-387.030798,-387.074712,32.923,-2007.0411008341,-2020.2369875951,-2032.091887623,-1865.91056168 +gdb_114331,OCC1OC2C(O)C12O,2.36319,1.34024,1.14714,1.573,63.75,-0.2399,0.0433,0.2832,1126.2292,0.133927,-496.029241,-496.020313,-496.019369,-496.062763,33.431,-1590.6606414291,-1600.16677527,-1609.649691278,-1475.0439907061 +gdb_30436,CN=C1NC(O)=CN=C1,3.65162,1.184,0.89914,2.8825,81.45,-0.1933,-0.0418,0.1515,1246.7175,0.125361,-434.094624,-434.086416,-434.085472,-434.127437,30.691,-1595.561486719,-1604.630874296,-1613.520794299,-1486.02916326 +gdb_82580,OC1C2OC3(COC3)C12,3.51339,1.37225,1.20168,2.281,67.08,-0.244,0.0507,0.2947,1041.9428,0.13534,-458.882629,-458.874966,-458.874022,-458.91507,29.394,-1635.3361446841,-1645.636704919,-1655.1196209271,-1519.2971804041 +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_10513,OCC1(CC=O)CO1,3.53002,1.34142,1.1138,2.425,61.24,-0.2572,-0.0322,0.225,1057.7545,0.127925,-420.85682,-420.848377,-420.847432,-420.890545,29.797,-1522.9888158511,-1531.910738813,-1540.800658816,-1416.882691532 +gdb_95235,OC1CCN2CC2C=C1,3.24814,1.33374,1.05886,1.6391,80.3,-0.2247,0.0052,0.2298,1159.844,0.172665,-403.11624,-403.108266,-403.107322,-403.148318,32.196,-1905.991444037,-1918.7631347141,-1930.025038737,-1769.8721917571 +gdb_97531,C#CC(C#C)C#CCO,2.56439,0.78712,0.62853,1.1605,81.21,-0.2609,0.0148,0.2757,1711.8462,0.108203,-383.365175,-383.35492,-383.353976,-383.402502,35.505,-1584.3234280381,-1591.221634475,-1599.518558473,-1485.2334818481 +gdb_98136,COC(=O)C(=O)NC=O,4.89823,0.86762,0.74051,4.6258,62.3,-0.2604,-0.0775,0.1828,1438.806,0.09895,-511.029432,-511.020153,-511.019209,-511.064713,30.578,-1442.5189442181,-1449.138536659,-1456.842464652,-1347.7544175651 +gdb_25476,O=CC1CN2C=NC=C12,4.15582,1.21649,1.07383,3.0996,72.89,-0.2269,-0.039,0.1879,1093.0636,0.11433,-416.810541,-416.803268,-416.802324,-416.843127,26.337,-1566.24363873,-1575.011821987,-1583.308745985,-1463.562458533 +gdb_75537,C1COC(=O)NC(=N1)N,2.39471,1.66183,1.02942,3.5217,68.57,-0.2437,0.0072,0.2509,1106.5255,0.127172,-471.256601,-471.248669,-471.247725,-471.289514,29.768,-1560.527659249,-1569.769611801,-1578.659531804,-1450.802063018 +gdb_68690,CC12COCC(O1)C=C2,2.67283,1.86477,1.55557,0.8029,75.0,-0.2284,0.0097,0.2381,946.0086,0.160637,-423.028248,-423.020867,-423.019923,-423.059444,30.302,-1863.0466106041,-1875.301861374,-1885.970769392,-1733.111459519 +gdb_98675,OCC(=O)C1CC(O)C1,3.55033,0.98597,0.88478,3.2024,72.59,-0.2543,-0.0413,0.213,1345.0618,0.158182,-460.164615,-460.155587,-460.154643,-460.199094,33.663,-1811.9422776441,-1823.1633935821,-1833.8323016001,-1683.811214934 +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_9431,COC(C)CCCO,3.84072,0.83591,0.71847,1.3809,75.88,-0.2484,0.0819,0.3303,1613.3507,0.197517,-387.331523,-387.320848,-387.319903,-387.367909,36.941,-1956.5172136991,-1969.370480546,-1981.818376579,-1812.224029185 +gdb_64427,CC1(CC=CCCO1)C,2.48418,1.44869,1.18607,0.9016,86.98,-0.2282,0.0173,0.2455,1184.0342,0.205693,-388.302874,-388.293618,-388.292674,-388.336098,36.703,-2171.367510173,-2186.0010200531,-2199.041912091,-2016.2190474681 +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_87655,NC1C(=N)OC11CC1O,2.91366,1.24559,1.06731,4.5575,71.16,-0.2462,0.0209,0.2671,1161.4427,0.135104,-455.104265,-455.095522,-455.094578,-455.137627,33.05,-1613.539619569,-1623.161842575,-1632.644758583,-1497.718400912 +gdb_78907,OC1C2C3C4OC1C4N23,2.96516,2.14567,1.72341,1.4005,64.84,-0.2479,0.0405,0.2884,813.183,0.127367,-437.816665,-437.810783,-437.809839,-437.846664,25.091,-1582.0148224271,-1592.544423447,-1601.43434345,-1471.076878808 +gdb_74649,NC1=NC2C3OC2C13O,3.08601,1.88128,1.33979,2.4346,65.31,-0.2216,0.0113,0.2329,908.4141,0.112984,-453.874223,-453.867072,-453.866127,-453.905249,28.992,-1469.528814105,-1478.372925951,-1486.66922244,-1365.612696196 +gdb_23121,OCC1=CNCC1=NO,2.58743,1.22375,0.84079,0.8884,77.51,-0.1824,-0.0046,0.1777,1309.4287,0.135732,-455.107008,-455.097941,-455.096997,-455.141102,33.065,-1615.2608767561,-1624.679786846,-1634.162702854,-1499.898994687 +gdb_2365,CC(C)C1CC1O,3.95916,1.9473,1.52128,1.3865,67.58,-0.2526,0.0793,0.3319,878.7042,0.170177,-310.90781,-310.899443,-310.898498,-310.940099,31.093,-1731.500016407,-1743.1359157941,-1753.805451321,-1607.390031369 +gdb_13353,C1CCC(C1)OC=O,4.86872,1.15394,1.07774,4.0933,69.21,-0.2737,0.0124,0.2861,1134.4655,0.154664,-384.983098,-384.97516,-384.974216,-385.017209,28.242,-1738.562630202,-1749.579178206,-1759.655717728,-1619.583786257 +gdb_69444,CC12COC(C#N)C1N2,4.00901,1.18559,1.03378,4.7671,72.78,-0.2673,0.0091,0.2764,1157.3582,0.136822,-417.999159,-417.991087,-417.990143,-418.031795,30.274,-1684.2605113781,-1694.304420432,-1703.78733644,-1568.239744859 +gdb_3903,c1c(=O)[nH]ncn1,5.97394,2.93196,1.96671,1.6216,50.96,-0.2549,-0.088,0.1669,579.5407,0.069709,-355.517745,-355.512683,-355.511739,-355.546612,18.485,-1041.946064032,-1047.657023441,-1052.990222432,-974.933750413 +gdb_87790,CC1OC11CC2(CO2)C1,4.30056,0.9663,0.9099,0.2306,76.68,-0.2565,0.0551,0.3116,1339.477,0.156728,-422.977281,-422.968586,-422.967642,-423.011619,32.893,-1831.0643594011,-1842.4950633451,-1853.163971363,-1703.1008415941 +gdb_123134,CC(C)COCCCO,5.4655,0.46651,0.44402,2.1675,87.63,-0.25,0.078,0.3281,2527.5694,0.225796,-426.622359,-426.610319,-426.609375,-426.661145,41.73,-2234.8287503611,-2249.491753164,-2263.718637212,-2069.54350727 +gdb_109798,COC1C(O)C1C1CC1,2.94758,1.07771,1.00651,1.3699,79.19,-0.2216,0.0705,0.2921,1318.2359,0.181154,-424.171212,-424.161524,-424.16058,-424.206297,35.723,-1952.4151873661,-1964.9998803611,-1976.854780389,-1811.54945701 +gdb_11385,COC1CC(=O)C=C1,5.83554,1.25477,1.08179,3.9257,68.43,-0.2404,-0.0503,0.1901,1069.5725,0.130081,-383.761289,-383.753586,-383.752642,-383.793895,27.738,-1599.718106335,-1609.105013466,-1617.995560978,-1493.1658231171 +gdb_34217,N#CC12CC3CC1C2O3,3.86006,1.38131,1.3603,4.1378,72.61,-0.2567,0.0283,0.2849,971.7393,0.127562,-400.765992,-400.759562,-400.758618,-400.796763,26.198,-1686.892911633,-1697.0792652301,-1705.969185233,-1576.695428634 +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_110727,COC1C2C=CCC12C,2.34717,1.56926,1.2384,0.8332,84.11,-0.2154,0.0253,0.2408,1137.0921,0.182007,-387.079788,-387.070854,-387.069909,-387.113064,34.212,-2031.7216573131,-2044.780119603,-2056.634392122,-1889.9767868481 +gdb_67687,CC12C3CCC1C(=O)C23,2.2214,1.84877,1.43053,3.7338,79.28,-0.2288,0.0051,0.234,1012.8417,0.160625,-385.905518,-385.89784,-385.896896,-385.937466,30.414,-1922.708283797,-1934.7777919031,-1945.446699921,-1793.501043152 +gdb_23789,c1c(nnc(n1)F)N,6.106,1.61009,1.27536,4.8184,56.32,-0.2461,-0.0775,0.1686,839.7227,0.073088,-434.880066,-434.873907,-434.872963,-434.91037,23.135,-1119.951080313,-1125.862215093,-1131.78778258,-1044.492495554 +gdb_19077,CC1C2C1C1C2N1C,5.659,1.35778,1.31517,1.1519,76.31,-0.1966,0.0761,0.2727,1029.5061,0.164866,-327.835439,-327.827882,-327.826938,-327.866603,30.087,-1770.3101930391,-1782.4550022251,-1793.124537752,-1643.0005396101 +gdb_100346,CC(CO)(CO)OC=O,2.40678,1.10934,0.95883,4.8739,68.84,-0.2659,0.0156,0.2816,1297.6733,0.155099,-497.307043,-497.296167,-497.295223,-497.34346,37.805,-1764.6412767331,-1774.70212853,-1785.3710365481,-1637.470302793 +gdb_27612,C#Cc1ccnc(n1)O,3.62528,1.2798,0.94588,2.6036,77.03,-0.2555,-0.0649,0.1906,1138.1526,0.090693,-415.641266,-415.634131,-415.633187,-415.672948,27.183,-1460.364672669,-1467.44234668,-1474.553278668,-1370.4871861081 +gdb_29312,Cc1c(coc1C#C)N,3.27244,1.28446,0.92888,2.3259,84.68,-0.1947,-0.0108,0.1839,1209.1699,0.123201,-400.747926,-400.738954,-400.738009,-400.781263,33.403,-1675.5563340391,-1684.147559758,-1693.036852252,-1566.9690391341 +gdb_58363,CN(C)C(C=O)C1CN1,1.88503,1.48475,0.97905,3.696,79.22,-0.2218,-0.0287,0.1931,1283.7589,0.180406,-420.360319,-420.350124,-420.34918,-420.396001,36.354,-1910.20642199,-1922.472340413,-1934.327240441,-1769.355124341 +gdb_123664,C1C2NC3=NC=NN3C12,4.07839,1.72528,1.34185,4.1382,69.09,-0.2169,0.0245,0.2414,905.4476,0.117409,-412.987606,-412.981483,-412.980539,-413.018048,24.697,-1516.478409976,-1525.9676010741,-1534.264525072,-1412.091660317 +gdb_131777,c1c(c([nH]n1)CCO)O,3.08233,0.99092,0.79392,3.1629,71.18,-0.2109,0.0202,0.2311,1394.6836,0.136332,-455.149609,-455.140374,-455.13943,-455.184753,32.776,-1641.9933876651,-1651.3068762431,-1660.7897922511,-1527.2903900461 +gdb_89640,CC1OC2(CC12)C1CN1,3.6766,1.15861,1.0352,2.6576,79.77,-0.2269,0.0715,0.2984,1232.417,0.170994,-403.082639,-403.074166,-403.073222,-403.115869,32.622,-1884.906514128,-1897.365077814,-1908.626981837,-1749.510152216 +gdb_114220,CCC1CC2(CO2)C=C1,4.58942,0.90407,0.82718,1.9772,85.95,-0.2392,0.0098,0.249,1462.3963,0.182419,-387.088695,-387.079847,-387.078902,-387.122795,33.742,-2037.310879976,-2050.4233080401,-2062.277580559,-1896.0830769271 +gdb_68988,OC12CC1(CC#N)OC2,2.88547,1.31795,1.07418,3.1297,68.83,-0.2443,0.029,0.2733,1118.2728,0.122782,-437.847221,-437.838692,-437.837748,-437.880832,31.304,-1601.1889874311,-1610.0575721281,-1618.947492131,-1492.51760632 +gdb_70422,CC12CC1OC21COC1,2.83932,1.48308,1.26793,2.5552,74.62,-0.2379,0.0732,0.3111,1066.6065,0.158133,-422.961924,-422.953655,-422.952711,-422.994818,31.544,-1821.4277036881,-1833.1257264661,-1843.7946344841,-1692.558062885 +gdb_9198,C(C#N)OC(=O)CN,5.15886,1.0196,0.98722,3.3692,58.83,-0.2601,-0.0101,0.25,1179.0429,0.106357,-415.887945,-415.879226,-415.878282,-415.923047,28.88,-1381.987543551,-1388.958541032,-1396.663096534,-1289.756270731 +gdb_120706,CCOC1CC1C(N)=O,2.22355,1.2216,0.95289,2.648,76.32,-0.2386,0.027,0.2655,1331.0457,0.169288,-440.297464,-440.28735,-440.286406,-440.333468,36.38,-1883.0352822901,-1894.4634761981,-1905.725380221,-1749.123606672 +gdb_130017,c12c(nc([nH]1)N)n[nH]n2,5.48234,1.35057,1.08543,4.0868,67.38,-0.2131,-0.0061,0.2069,1008.3362,0.093905,-445.117542,-445.110728,-445.109784,-445.148426,26.287,-1300.806076712,-1308.083298585,-1315.194230573,-1209.451433965 +gdb_55735,C1CC1(C=O)NC(=O)N,3.11068,1.05764,0.97738,4.9781,69.94,-0.2426,-0.0232,0.2194,1256.5634,0.134395,-455.180505,-455.170986,-455.170042,-455.215961,34.174,-1661.380905729,-1670.516181751,-1679.999097759,-1546.873690918 +gdb_94382,OC1CCC11CN2CC12,2.84666,1.4701,1.20882,1.5396,77.97,-0.226,0.0645,0.2904,1092.642,0.171702,-403.083894,-403.075835,-403.074891,-403.116338,32.001,-1885.6940379231,-1898.412390335,-1909.674294358,-1749.804453937 +gdb_43485,N=C1OC(=O)C2CCC12,2.3036,1.96757,1.18371,2.8262,69.97,-0.2739,-0.0145,0.2594,1013.7113,0.126165,-437.931538,-437.924287,-437.923343,-437.964002,27.446,-1654.098663784,-1663.769204983,-1672.659124986,-1544.70752985 +gdb_108097,OCC12CC3NC1C23O,2.54887,1.46161,1.20646,3.2968,71.54,-0.2159,0.0625,0.2784,1083.4415,0.147924,-438.992609,-438.984399,-438.983455,-439.025366,31.833,-1692.0786460091,-1702.9245115651,-1713.000423578,-1569.50041044 +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_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_115076,COC1CC=CC=CC1,3.02647,1.16812,0.90435,0.7952,88.06,-0.2135,-0.0204,0.1931,1332.7138,0.183472,-387.093914,-387.085004,-387.08406,-387.127833,33.606,-2040.585849447,-2053.6593719531,-2065.514271981,-1899.2444672691 +gdb_14007,N#CC1OC11COC1,4.75792,1.43802,1.25586,2.8875,59.07,-0.2742,-0.0164,0.2578,925.7444,0.094714,-398.554415,-398.547385,-398.546441,-398.58616,24.882,-1321.641258039,-1328.784192986,-1335.895752483,-1234.297025311 +gdb_104314,COC1(C)CCC2CC12,2.73009,1.32753,1.23558,1.1217,84.74,-0.2418,0.0833,0.3251,1180.193,0.206008,-388.286687,-388.27756,-388.276616,-388.320026,35.871,-2161.21002199,-2175.9244805311,-2188.965372569,-2006.1337228201 +gdb_61992,CC(COC(N)=O)C#C,3.91198,0.76306,0.67426,2.6874,74.97,-0.2664,0.0496,0.316,1635.2125,0.145067,-439.100714,-439.090351,-439.089407,-439.137514,36.672,-1759.915506454,-1769.410345133,-1779.486257146,-1639.874289772 +gdb_66072,CC1(CCN1C=O)C#C,2.23291,1.34442,1.13791,4.0417,79.89,-0.2449,0.0197,0.2646,1175.0681,0.145454,-401.927081,-401.917651,-401.916707,-401.961763,34.153,-1787.63508902,-1797.716021105,-1807.791933118,-1666.5208319481 +gdb_92211,OC1CC2OC3CC1C23,2.54024,2.0516,1.68767,2.5301,72.96,-0.2537,0.0708,0.3245,892.939,0.162633,-423.003106,-422.996533,-422.995589,-423.033755,28.117,-1847.2697793261,-1860.032057368,-1870.700965386,-1716.991380818 +gdb_16368,CC1CC(O)C11CC1,2.56595,2.05428,1.39044,1.5274,74.85,-0.2512,0.0779,0.3291,973.2088,0.176453,-348.982999,-348.974618,-348.973674,-349.015476,32.399,-1874.83373966,-1887.3500341741,-1898.612565706,-1741.714607909 +gdb_46445,O=C1CCC2(NC12)C#N,3.64759,1.1978,1.08451,1.7575,71.04,-0.2553,-0.0456,0.2097,1101.03,0.113842,-416.82436,-416.816852,-416.815908,-416.856558,28.34,-1574.9151856011,-1583.5359042431,-1591.832828241,-1471.990531912 +gdb_85992,CN1CC(C)(C=O)C1=O,2.27665,1.3297,1.19289,3.2242,75.27,-0.2468,-0.0348,0.212,1164.7059,0.145367,-439.121267,-439.111489,-439.110545,-439.156267,33.812,-1772.812698931,-1782.6746303751,-1792.750542388,-1651.6419660491 +gdb_63130,CC1(O)C2COC12C=O,2.32562,1.59522,1.19836,5.3886,71.08,-0.2382,-0.0265,0.2117,1072.1828,0.133026,-458.920044,-458.911241,-458.910296,-458.953192,32.781,-1658.8143939191,-1668.399593894,-1677.881882393,-1543.219078502 +gdb_87814,OC1CC11CC2C(O)C12,2.7235,1.46799,1.23095,2.6646,75.29,-0.2308,0.0638,0.2946,1076.3024,0.158482,-422.963612,-422.955131,-422.954187,-422.996468,33.268,-1822.4869388801,-1834.0519297501,-1844.720837768,-1693.593452735 +gdb_107497,OCC12CN1CC21CO1,2.04526,1.95654,1.28195,3.9436,71.85,-0.2411,0.0693,0.3104,1032.2914,0.14726,-439.005114,-438.997062,-438.996118,-439.03756,31.233,-1699.925646054,-1710.870658032,-1720.946570045,-1577.152255186 +gdb_67912,OC12CC(=O)C1C1NC21,2.46075,1.85512,1.34909,4.7006,68.17,-0.2241,-0.0171,0.2069,954.4094,0.123321,-437.822653,-437.815221,-437.814277,-437.854298,29.696,-1585.7723463191,-1595.3293083891,-1604.219228392,-1475.867282514 +gdb_1577,COC(C)CCO,4.41106,1.35833,1.10529,1.8037,64.36,-0.2474,0.0804,0.3278,1090.3308,0.169201,-348.043466,-348.034159,-348.033214,-348.077616,32.093,-1679.9495245481,-1690.994937966,-1701.664473493,-1556.751310087 +gdb_114683,OCC1OC2OC1C=C2,3.3899,1.3661,1.30281,2.1037,66.75,-0.2484,-0.0101,0.2383,1016.9347,0.137523,-458.940485,-458.93333,-458.932386,-458.972168,28.483,-1671.6413053881,-1682.260640195,-1691.743556203,-1555.126689286 +gdb_74882,CC1=CC2CC2C=CC1,2.68481,1.49051,1.11073,0.2022,90.19,-0.2108,0.0178,0.2286,1174.474,0.184287,-349.953095,-349.944759,-349.943815,-349.986038,33.093,-2088.8965123391,-2102.3308525201,-2114.185752548,-1947.1987050491 +gdb_51887,C1COCCC1NC=O,3.60909,0.91777,0.84126,2.7674,76.94,-0.2502,0.0307,0.2808,1408.0931,0.173023,-440.322523,-440.313894,-440.31295,-440.357034,32.171,-1898.760030321,-1911.120075094,-1922.381979117,-1763.911483766 +gdb_12002,CC1(O)C=CC2OC12,3.37277,2.07102,1.82068,1.8866,64.52,-0.2485,-0.0075,0.2409,794.2784,0.129457,-383.721976,-383.71463,-383.713685,-383.753023,28.544,-1575.048845018,-1584.659772862,-1593.549692865,-1467.518275269 +gdb_67738,CC12C=CC3(C)CN1C23,3.31566,1.53971,1.34729,1.463,83.61,-0.2213,0.0072,0.2285,1046.5648,0.170902,-365.978087,-365.970105,-365.969161,-366.009769,32.564,-1955.9750459231,-1968.7423440371,-1980.00424806,-1819.8633237511 +gdb_12363,CC1C=CCCC1O,2.83346,2.00647,1.37933,1.4297,76.18,-0.239,0.0297,0.2686,960.8758,0.178284,-349.024405,-349.016305,-349.015361,-349.056356,31.537,-1900.8163773141,-1913.5090018571,-1924.771533389,-1767.3671758291 +gdb_93706,CC1CC(C)(CO1)C#N,2.61391,1.21922,1.11538,3.8139,79.11,-0.2579,0.0344,0.2923,1223.0821,0.170468,-403.180379,-403.17095,-403.170006,-403.215211,34.587,-1946.2392437881,-1958.0979088701,-1969.359812893,-1811.8481512941 +gdb_36579,C#CC1(CCC#N)CN1,2.94945,0.92275,0.76805,5.0787,79.84,-0.2567,0.0196,0.2762,1453.0231,0.134862,-380.82767,-380.818416,-380.817471,-380.862411,33.501,-1713.3254732401,-1722.6282941651,-1732.110582664,-1598.8816368381 +gdb_65151,CC1(CO1)C1CC(=O)C1,3.67684,1.04709,0.92158,3.7285,75.76,-0.2414,-0.0157,0.2257,1291.1029,0.156968,-423.019024,-423.010198,-423.009254,-423.052823,33.266,-1857.2584675881,-1868.606967853,-1879.275875871,-1728.95672243 +gdb_110940,CCN1C2CC(OC)C12,2.65556,1.1755,1.00341,1.9027,83.3,-0.2276,0.0788,0.3064,1324.2417,0.19313,-404.289676,-404.280164,-404.27922,-404.32435,35.311,-2014.481475047,-2028.0651623701,-2040.513058403,-1866.620274359 +gdb_2567,O=CC1(CN1)C#N,4.74103,2.26325,1.72133,2.8639,52.68,-0.294,-0.0677,0.2263,685.5414,0.078181,-339.424322,-339.417869,-339.416924,-339.454749,22.397,-1131.9264620691,-1137.653736712,-1143.579304199,-1059.5156885231 +gdb_83509,CC1=CC2COC1C2O,2.20755,1.83347,1.42426,1.869,75.84,-0.2316,0.004,0.2356,1014.1934,0.1607,-423.025606,-423.01788,-423.016936,-423.057374,31.097,-1861.3887318261,-1873.4274919911,-1884.096400009,-1731.812515889 +gdb_45479,N=C1OC2COC3C2C13,3.1451,1.77695,1.56523,3.735,68.85,-0.2497,0.022,0.2717,885.9793,0.127436,-437.887693,-437.881423,-437.880478,-437.918342,25.597,-1626.585531679,-1636.871659207,-1645.760951701,-1516.05546891 +gdb_106417,COC12CC(C1)C21CC1,2.67458,1.44742,1.21858,1.0753,83.97,-0.2458,0.0981,0.3439,1141.8955,0.18211,-387.013669,-387.00511,-387.004166,-387.04683,33.361,-1990.231389742,-2003.525167907,-2015.380067935,-1848.4143557421 +gdb_131305,c1c(nn(n1)C2CC2)O,5.54119,1.00853,0.91551,1.5431,73.09,-0.2219,0.0,0.2219,1254.4436,0.126043,-434.053811,-434.046157,-434.045212,-434.087198,28.708,-1569.950961902,-1579.367989465,-1588.257281959,-1460.778828609 +gdb_41762,C1CC2N=COC3C1C23,2.61157,2.15835,1.64977,1.9999,73.56,-0.2456,0.028,0.2736,877.435,0.15225,-401.957675,-401.951329,-401.950385,-401.988224,26.482,-1806.833099366,-1818.849269207,-1828.92518122,-1683.125347597 +gdb_59735,CC(C)C1CCOC1=N,2.51035,1.33058,0.92188,2.8654,83.34,-0.2558,0.03,0.2858,1318.1051,0.195003,-404.383353,-404.374067,-404.373123,-404.417406,35.308,-2073.2646356401,-2086.9901399971,-2099.43803603,-1925.0137518631 +gdb_4458,Cc1c(oc(n1)N)C,3.45027,1.84381,1.22131,1.6848,68.94,-0.1935,0.0377,0.2312,978.8623,0.1307,-379.97672,-379.968525,-379.96758,-380.008978,29.895,-1574.027887875,-1583.105433069,-1591.995353072,-1466.8970413591 +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_127057,CCOCc1cnoc1,5.64012,0.72934,0.65375,3.9993,74.66,-0.2526,-0.0067,0.2459,1681.8279,0.146991,-439.06958,-439.060612,-439.059668,-439.105081,31.135,-1740.378641248,-1750.748854982,-1760.824766995,-1619.522290375 +gdb_127289,Cn1cc2c(n1)onn2,5.41758,1.32919,1.07456,5.6345,69.06,-0.2556,-0.061,0.1946,1031.0627,0.090428,-448.886283,-448.879256,-448.878312,-448.918091,25.602,-1316.56408272,-1323.708272685,-1330.819204673,-1226.149448455 +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_89392,CC1CC2(C)NC2C1=O,2.6454,1.43303,1.17579,3.5743,79.25,-0.2263,-0.0159,0.2104,1143.5202,0.171132,-403.165514,-403.156779,-403.155834,-403.198568,33.669,-1936.911322503,-1949.205478831,-1960.466755345,-1801.4045190071 +gdb_57078,CC(C#C)C1OCC=C1,3.06598,1.19871,0.90933,1.2727,83.5,-0.2338,0.0138,0.2476,1287.5908,0.15782,-385.861588,-385.852507,-385.851562,-385.895655,33.869,-1895.141813427,-1906.3309264061,-1916.999206915,-1767.264264353 +gdb_117199,CCOC(=N)C1(C)CC1,3.05554,0.96371,0.8627,1.2503,84.26,-0.2554,0.0333,0.2887,1485.4948,0.192732,-404.353927,-404.343661,-404.342717,-404.389826,37.538,-2054.799555806,-2067.910101343,-2080.357997376,-1907.707053643 +gdb_24469,c1cc-2c[nH]cnc2c1,3.93363,1.68089,1.17766,4.6372,86.18,-0.1812,-0.0347,0.1465,972.9127,0.117439,-379.733306,-379.727168,-379.726224,-379.763536,25.499,-1654.453833878,-1663.934867359,-1672.231791357,-1550.550266149 +gdb_123519,c1c2ncnnn2cn1,4.23567,1.80905,1.26764,0.6533,71.14,-0.245,-0.1083,0.1367,872.1763,0.080972,-427.841843,-427.836176,-427.835232,-427.871881,22.116,-1276.749264179,-1283.8583136401,-1290.376249623,-1191.857336623 +gdb_56442,NC(C#C)C(=O)N1CC1,2.38421,1.35761,1.01609,2.8673,75.71,-0.2421,-0.0057,0.2365,1200.7683,0.134392,-417.954671,-417.945126,-417.944182,-417.989506,34.084,-1656.3438909861,-1665.4634792831,-1674.946395291,-1541.703016758 +gdb_8885,CCC(O)C(=O)CO,3.8238,1.15641,0.93739,1.7755,65.27,-0.2744,-0.0397,0.2347,1235.9485,0.150926,-422.093417,-422.083919,-422.082974,-422.128287,33.425,-1671.1129428101,-1681.149949265,-1691.225861278,-1552.354354524 +gdb_71010,CC12CC3(C1)OCC3O2,3.79833,1.47488,1.33152,1.143,75.34,-0.241,0.058,0.299,1012.8117,0.159851,-422.948632,-422.941403,-422.940459,-422.979689,30.214,-1813.08685406,-1825.437486198,-1836.106394216,-1683.0644792241 +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_57300,CC(C)(C)C(=O)C1CN1,2.78236,1.11141,1.03218,2.5092,83.25,-0.2517,-0.0228,0.229,1314.509,0.192232,-404.35172,-404.341401,-404.340457,-404.387002,38.119,-2053.4146434431,-2066.4919310031,-2078.939827036,-1905.9349682271 +gdb_13727,COCCC1CC1O,5.61108,0.80573,0.75729,2.1434,72.76,-0.2473,0.0809,0.3282,1533.9294,0.175201,-386.107379,-386.097865,-386.096921,-386.142449,33.535,-1816.207456317,-1828.012155625,-1839.274687157,-1684.459431731 +gdb_155,OCC1CO1,13.91383,3.41925,3.06432,1.7822,38.7,-0.2641,0.0777,0.3418,424.287,0.090736,-268.248806,-268.243491,-268.242547,-268.277228,18.033,-990.017184246,-996.457936622,-1002.385386636,-921.591720359 +gdb_120135,CC1CC2C(CCO)N12,2.7179,1.07787,0.91409,0.476,82.07,-0.2214,0.0749,0.2964,1370.1314,0.194093,-404.292198,-404.28271,-404.281766,-404.32676,35.72,-2016.0640527451,-2029.6628002841,-2042.110696317,-1868.1325710491 +gdb_129092,N=C1C=NOC=NC1=N,2.57087,1.79316,1.19029,2.1032,71.18,-0.2756,-0.085,0.1905,978.6359,0.08969,-448.868162,-448.860799,-448.859855,-448.900861,26.666,-1305.192992131,-1312.126339072,-1319.23727106,-1215.337468385 +gdb_93524,CC1NCC(=O)OC1C,2.81834,1.34358,1.04939,4.7725,75.8,-0.2393,0.0184,0.2577,1193.4372,0.171496,-440.324426,-440.315515,-440.314571,-440.35793,33.793,-1899.9541799481,-1912.137267183,-1923.399171206,-1764.47373183 +gdb_133824,OC12C3C1C1=CC2=CC31,3.59188,2.06679,1.80954,1.9951,74.23,-0.202,-0.0477,0.1543,780.4107,0.112028,-383.278788,-383.272589,-383.271645,-383.308872,26.146,-1530.1148080551,-1539.5581909961,-1547.855114994,-1426.479814178 +gdb_91601,CC1CC2OC1C(=O)O2,2.24525,2.07272,1.47147,3.7453,65.93,-0.2619,0.0033,0.2652,938.7237,0.137914,-459.01237,-459.005216,-459.004272,-459.043945,28.061,-1716.7497898531,-1727.3697521691,-1736.8526681771,-1600.1674027791 +gdb_16551,C1C2CCCC1C=C2,2.84702,2.56654,2.09046,0.1786,77.56,-0.2311,0.0223,0.2534,789.5323,0.181982,-311.894825,-311.888616,-311.887671,-311.924571,26.792,-1956.1796138571,-1970.0594854281,-1981.321389451,-1821.6027786991 +gdb_67647,OC12C3CC4CC(C13)C24,3.16069,1.75776,1.55745,1.3319,77.26,-0.2335,0.0787,0.3122,925.871,0.16191,-385.848734,-385.842068,-385.841124,-385.879241,28.681,-1887.075812741,-1899.7803599551,-1910.449267973,-1756.9643316271 +gdb_94467,OC1CCC11CCCC1,2.56401,1.38866,1.18085,1.3531,84.42,-0.2492,0.0657,0.3148,1183.5531,0.20785,-388.297722,-388.289054,-388.28811,-388.331077,34.48,-2168.1345838051,-2183.1370689771,-2196.177961015,-2013.068324779 +gdb_41702,C1OC2C3OC1C2C=C3,3.48895,1.83422,1.80964,1.6834,70.78,-0.2321,0.0021,0.2342,832.5186,0.139805,-421.820109,-421.814308,-421.813363,-421.849889,25.229,-1732.7801347671,-1744.249744269,-1753.732032768,-1615.32739271 +gdb_99497,CNC(C#N)C(=N)OC,2.64739,1.06971,0.86944,3.8807,74.46,-0.2403,-0.0024,0.2379,1390.4252,0.146491,-435.263623,-435.253472,-435.252528,-435.299452,35.092,-1701.267260296,-1710.894503374,-1720.970415387,-1580.256542209 +gdb_11919,CC12CC1(CC2)C#C,3.12178,1.83243,1.47665,0.9181,80.18,-0.2252,0.0404,0.2656,933.8833,0.152671,-310.618945,-310.610904,-310.60996,-310.650813,31.207,-1783.405050851,-1794.3582204461,-1804.434759968,-1663.5307515631 +gdb_103382,CC1(CO)C2CC2C1=O,2.59993,1.49429,1.24099,3.7876,75.54,-0.2438,-0.0196,0.2242,1082.1349,0.158535,-423.01666,-423.007955,-423.007011,-423.049596,33.402,-1855.7750363121,-1867.199465166,-1877.868373184,-1726.931750887 +gdb_116405,COC1CCCCC1=O,2.72634,1.30256,0.96701,2.9275,79.29,-0.2275,-0.0146,0.2129,1274.1353,0.182966,-424.255798,-424.246768,-424.245824,-424.289639,33.835,-2005.4936636401,-2018.4912575571,-2030.346157585,-1863.8473120881 +gdb_32529,CNc1c[nH]cc1OC,2.48493,1.33295,0.88124,1.7846,80.31,-0.1653,0.0624,0.2277,1326.8969,0.159327,-419.214251,-419.204492,-419.203547,-419.249103,35.106,-1818.890057292,-1829.6524641511,-1840.32074466,-1690.888888945 +gdb_118892,COCC1(O)CN2CC12,3.49461,1.03126,0.95025,3.5719,75.39,-0.2273,0.0711,0.2984,1322.5966,0.16983,-440.217305,-440.208232,-440.207288,-440.251319,34.051,-1832.7347883591,-1844.816219136,-1856.078123159,-1697.574369831 +gdb_16827,CC1OC(=O)N2CC12,3.62814,2.10573,1.54747,5.1078,60.63,-0.2748,0.015,0.2898,820.9746,0.119863,-399.820622,-399.813858,-399.812914,-399.851584,25.475,-1488.3459264881,-1497.432884317,-1505.730435824,-1387.139392441 +gdb_128782,COCc1cc(n[nH]1)O,4.57944,0.88733,0.84727,1.6613,71.05,-0.2189,0.0196,0.2385,1379.2724,0.136849,-455.153802,-455.145064,-455.14412,-455.187903,31.677,-1644.6245329021,-1654.249893453,-1663.732809461,-1529.2670433961 +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_73164,CC12CCC1CC2C#N,2.39915,1.40642,1.27905,4.1755,82.75,-0.2822,0.0274,0.3096,1120.9538,0.171606,-366.013194,-366.004666,-366.003722,-366.04639,32.78,-1978.0050043861,-1990.4296825861,-2001.691586609,-1842.84333084 +gdb_25358,C#Cc1coc(n1)C=O,6.93147,0.91335,0.80701,2.9465,75.95,-0.2546,-0.084,0.1706,1294.6579,0.076669,-435.489302,-435.481797,-435.480852,-435.521659,26.949,-1377.2768334881,-1383.233776425,-1389.751084899,-1294.560479635 +gdb_107142,OCC12OC1C1(O)CC21,2.90451,1.28357,1.14679,1.8606,67.82,-0.2333,0.0544,0.2877,1117.5393,0.133697,-458.867294,-458.858945,-458.858,-458.900112,32.367,-1625.7132941691,-1635.58338323,-1645.065671729,-1509.910900782 +gdb_126716,CCc1cnn(c1)CC,4.80397,0.83088,0.77801,2.16,87.14,-0.2245,0.0279,0.2524,1582.6743,0.18346,-383.306018,-383.296414,-383.29547,-383.342187,34.406,-2012.807908544,-2025.4453122951,-2037.300212323,-1872.5182314501 +gdb_89765,CC1CC2(CN2)C1C#N,2.33916,1.49912,1.05762,5.22,80.25,-0.2577,0.0322,0.2899,1179.3686,0.159551,-382.051313,-382.042548,-382.041604,-382.084932,32.918,-1853.320848613,-1864.7076269271,-1875.376534945,-1724.801985341 +gdb_102944,COC(CCC=O)C#N,3.06037,0.73772,0.61821,2.7919,74.78,-0.2605,-0.0316,0.229,1733.793,0.14443,-439.093746,-439.083406,-439.082462,-439.130668,34.634,-1755.5430237421,-1765.0522951281,-1775.128207141,-1635.5783631581 +gdb_72149,OC12CC3CC1OC2C3,2.50392,1.98033,1.76484,2.664,72.84,-0.2328,0.0704,0.3032,892.5255,0.16217,-423.028323,-423.021623,-423.020678,-423.058821,28.831,-1863.0936737791,-1875.776258178,-1886.444538687,-1732.7205214121 +gdb_5842,CCC(=O)C(C)(C)O,3.1823,1.38987,1.24249,2.466,71.42,-0.2393,-0.0085,0.2308,1108.9287,0.172599,-386.172343,-386.162089,-386.161145,-386.207618,36.868,-1856.9729509931,-1868.313293641,-1879.575825173,-1725.353565752 +gdb_74945,CC1=CC2OC=NC2C1,3.56125,1.35927,1.15945,1.9283,77.22,-0.2439,0.0105,0.2544,1096.8176,0.14998,-401.988425,-401.980969,-401.980025,-402.020519,28.817,-1826.1290011161,-1837.448635967,-1847.52454798,-1703.390750752 +gdb_42537,N=C1C2CC3(C#N)C2N13,4.25657,1.27753,1.16681,3.3714,73.14,-0.2805,-0.0177,0.2629,1026.4123,0.102115,-395.673626,-395.666762,-395.665817,-395.704975,26.527,-1468.399925414,-1476.5362071081,-1484.239507592,-1371.575914223 +gdb_55717,C1CC1(CC(=O)N)C#N,2.30458,1.40207,1.00407,1.6972,72.96,-0.2523,0.0118,0.2641,1184.533,0.135825,-418.047313,-418.038173,-418.037229,-418.08212,33.26,-1714.477579764,-1723.851309206,-1733.334225214,-1599.819135284 +gdb_34359,N#CC12OCC1C1CC21,2.98065,1.62197,1.32698,4.6204,72.37,-0.272,-0.0086,0.2634,973.6754,0.125317,-400.694836,-400.68781,-400.686865,-400.726186,27.804,-1642.241881229,-1652.054239462,-1660.943531956,-1532.407725941 +gdb_128064,CNC(=N)c1nnon1,4.63416,1.05652,0.86516,2.4048,66.78,-0.2439,-0.0884,0.1555,1255.2409,0.1005,-466.132245,-466.123754,-466.12281,-466.166403,28.986,-1321.96066012,-1329.074102144,-1336.778030137,-1226.0270842 +gdb_73849,CC1=C(C=CCCC1)C,2.28581,1.4816,0.96434,0.4604,97.35,-0.2005,-0.0051,0.1954,1309.609,0.206568,-351.182179,-351.172666,-351.171722,-351.21637,36.276,-2232.3061641811,-2246.7790317571,-2259.819923795,-2078.020526351 +gdb_97589,CCC#CC(O)C1CC1,2.88416,0.73345,0.6299,1.954,88.64,-0.2478,0.0417,0.2895,1859.1854,0.180363,-387.048915,-387.038205,-387.037261,-387.087395,37.756,-2012.3485719561,-2024.2925782621,-2036.14747829,-1873.8692583271 +gdb_14480,CC12CC3C(O1)C3O2,4.03814,2.29686,2.27482,1.4674,61.86,-0.2375,0.0862,0.3237,703.0686,0.132003,-383.737499,-383.731519,-383.730575,-383.767166,24.814,-1584.7896672251,-1595.2577723631,-1604.148319875,-1476.393135056 +gdb_24462,c1coc2c1COCO2,3.67706,1.61882,1.15967,1.7763,66.41,-0.2013,0.0271,0.2283,987.3713,0.115614,-457.782005,-457.775486,-457.774542,-457.812955,25.623,-1572.5362989821,-1581.7776240251,-1590.074548023,-1468.9326805551 +gdb_104920,COC1(CC1(C)C)C#N,2.07117,1.56222,1.06174,3.6287,81.01,-0.2687,0.0212,0.2898,1214.1712,0.167842,-403.146773,-403.136507,-403.135563,-403.181473,37.351,-1925.1511763341,-1936.484616383,-1947.746520406,-1790.6772526521 +gdb_4831,CCc1ccc(o1)N,4.39392,1.41295,1.14058,1.3866,73.1,-0.1768,0.0409,0.2178,1068.0863,0.142722,-363.899811,-363.891656,-363.890712,-363.932549,30.054,-1674.3709695381,-1684.3627953451,-1693.846338862,-1561.1639533751 +gdb_122492,CCCCN1CC1C=O,4.40318,0.59178,0.54633,3.0231,86.62,-0.2389,-0.029,0.2099,2058.2437,0.191968,-404.330907,-404.320543,-404.319599,-404.367462,36.739,-2040.3542986261,-2053.403348281,-2065.851244314,-1893.673442367 +gdb_36242,C#CCN1C2C3CC1C23,4.27241,1.18521,1.10695,1.1926,80.56,-0.2137,0.0459,0.2596,1131.7373,0.147395,-364.696534,-364.6889,-364.687956,-364.729038,30.328,-1779.64062436,-1790.849190118,-1800.925102131,-1657.415676358 +gdb_57955,CC(C)C(=O)CC1CO1,3.83711,0.77081,0.72008,2.0844,78.92,-0.2442,-0.0163,0.2278,1654.8511,0.179333,-424.228317,-424.217856,-424.216912,-424.265549,36.717,-1988.2490888111,-2000.348717349,-2012.203617377,-1848.7306202781 +gdb_21724,C(c1nc(no1)O)N,5.13371,1.43279,1.14367,3.8873,55.47,-0.2537,-0.0179,0.2358,975.5854,0.096696,-431.912818,-431.905539,-431.904595,-431.945024,25.769,-1248.991403564,-1255.976833752,-1263.088393249,-1161.320238647 +gdb_45294,O=C1OC2CC3OCC123,3.07778,1.68291,1.28839,2.8346,64.79,-0.2705,-0.0086,0.262,948.8784,0.113594,-457.736941,-457.73024,-457.729296,-457.768162,25.916,-1544.2582334061,-1553.385351811,-1561.682275809,-1440.8246699181 +gdb_23802,c1c(cnoc1=O)F,4.03053,1.87757,1.28089,3.9222,52.32,-0.281,-0.0942,0.1868,814.2843,0.059613,-458.560134,-458.554164,-458.55322,-458.590517,21.88,-1092.3369192591,-1097.4787280051,-1102.811299487,-1024.02566201 +gdb_49455,O=CC1C2C=CC1C=C2,3.28748,1.51045,1.48948,2.4672,75.07,-0.2289,-0.0206,0.2083,950.0243,0.136883,-384.680829,-384.673836,-384.672892,-384.712307,28.096,-1782.0565340101,-1792.7787802931,-1802.261696301,-1665.9253259071 +gdb_110454,COC1C2C3C(O)C1N23,2.78106,1.64717,1.27957,2.1158,70.46,-0.2584,0.0536,0.312,1020.7787,0.148595,-439.012734,-439.00499,-439.004046,-439.045156,29.842,-1704.7072646341,-1715.8455493841,-1725.921461397,-1581.9188135501 +gdb_4510,Cc1[nH]c(c(n1)O)O,3.65505,1.78971,1.2105,1.6334,61.11,-0.1727,0.0419,0.2146,941.1075,0.10665,-415.897901,-415.889571,-415.888627,-415.930576,29.454,-1388.235023155,-1395.450121637,-1403.154677139,-1294.480785992 +gdb_24526,c1cc-2nccc2[nH]c1,3.89586,1.70447,1.18571,5.1843,85.15,-0.2009,-0.0471,0.1538,967.5657,0.118075,-379.742793,-379.736787,-379.735843,-379.772918,24.982,-1660.407011761,-1669.97087643,-1678.267800428,-1556.437555587 +gdb_129634,c1c(c(on1)CCO)N,3.01795,1.25885,0.92904,4.1722,71.78,-0.2021,0.0045,0.2066,1218.1997,0.136753,-455.130368,-455.121698,-455.120754,-455.164509,31.918,-1629.919486996,-1639.587518159,-1649.070434167,-1514.58709785 +gdb_6493,CC1(CC([O-])=O)C[NH2+]1,3.69237,1.46184,1.28512,5.7108,64.32,-0.2519,0.0217,0.2735,989.4694,0.142236,-401.019797,-401.011809,-401.010865,-401.052387,29.654,-1612.987411649,-1623.0834039501,-1632.5669474671,-1499.4315004821 +gdb_75897,CC1C(=O)NCC1(C)C,2.32326,1.50018,1.15977,3.6435,81.63,-0.2356,0.037,0.2727,1173.4581,0.19417,-404.412514,-404.402906,-404.401961,-404.446228,36.989,-2091.563425589,-2105.086872048,-2117.534140572,-1943.0998162611 +gdb_107418,OCC12CC1CC(O)C2,3.02926,1.16389,1.04833,2.4854,77.9,-0.254,0.0704,0.3244,1232.7693,0.183462,-424.222075,-424.213296,-424.212352,-424.255246,34.493,-1984.3321776331,-1997.4872763091,-2009.342176337,-1842.265395051 +gdb_45018,N=C1NC(=O)CN2CC12,2.45103,1.79118,1.16199,0.7414,72.6,-0.2427,-0.0232,0.2195,1027.0168,0.127015,-434.088124,-434.080845,-434.079901,-434.120013,28.289,-1591.482678219,-1601.135021657,-1610.02494166,-1481.370536444 +gdb_77858,CC1C(O)C2C(C#N)N12,2.15346,1.61472,1.56635,4.0602,72.39,-0.2526,0.0125,0.2651,988.9476,0.135435,-417.96299,-417.954373,-417.953429,-417.995997,31.932,-1661.5641383571,-1671.266055006,-1680.748971014,-1545.776177677 +gdb_14825,O=CC1CCN1C=O,3.64533,1.40751,1.07355,2.954,64.69,-0.2524,-0.0478,0.2046,1046.4729,0.117872,-399.811748,-399.803764,-399.80282,-399.845441,26.984,-1482.7774116221,-1491.098808471,-1499.396359978,-1383.284604654 +gdb_104016,COC1(C)CC2CC1C2,2.91862,1.40792,1.26537,0.9711,85.15,-0.243,0.0875,0.3305,1138.5063,0.206706,-388.275629,-388.267035,-388.266091,-388.30819,34.724,-2154.271027468,-2169.3199483061,-2182.360840344,-1998.706526296 +gdb_80137,OC1C2N=COC2C1=O,2.54344,1.88563,1.35534,2.6082,61.24,-0.2442,-0.0544,0.1898,917.244,0.101464,-473.8216,-473.814418,-473.813474,-473.853633,26.718,-1448.778346493,-1456.714452816,-1464.418380809,-1352.23169428 +gdb_115218,CCC1OCC(=O)CO1,4.03941,1.01612,0.85055,2.1556,72.33,-0.2377,-0.0316,0.2061,1360.1268,0.158092,-460.182252,-460.173296,-460.172352,-460.216453,32.734,-1823.0096538771,-1834.275950463,-1844.944858481,-1694.7041436651 +gdb_101282,CCN(C)C1CC1C#N,2.15552,1.30696,0.93114,4.3932,84.77,-0.2141,0.0298,0.2439,1331.5932,0.181678,-383.25253,-383.242491,-383.241546,-383.288097,36.442,-1979.243707152,-1991.608144488,-2003.462417007,-1838.57626964 +gdb_86472,CC1CC(N1)(C#N)C#N,2.47585,1.40446,1.04568,4.9361,73.96,-0.2748,-0.0272,0.2477,1151.6248,0.124128,-396.926351,-396.917609,-396.916665,-396.959877,31.809,-1626.644517525,-1635.3794428051,-1644.269362808,-1517.815631655 +gdb_92193,CC1CC2CC3CC12O3,3.10345,1.54872,1.29826,1.709,82.08,-0.2332,0.0813,0.3145,1063.3412,0.184316,-387.032021,-387.024549,-387.023604,-387.063442,31.279,-2001.7474349101,-2015.7233153581,-2027.577587877,-1858.8385352501 +gdb_87012,C1C(CN1CCC=O)O,5.77812,0.60907,0.58889,1.7413,77.75,-0.2319,-0.0253,0.2066,1851.9256,0.169019,-440.258205,-440.248546,-440.247602,-440.294133,34.287,-1858.399906459,-1870.113616962,-1881.375520985,-1724.440540157 +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_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_50429,O=CC1CC=CC2NC12,3.20943,1.29121,1.02923,2.7842,77.84,-0.2359,-0.0211,0.2147,1154.1956,0.149083,-401.942882,-401.935048,-401.934104,-401.975827,29.879,-1797.5503587291,-1808.6327951781,-1818.708707191,-1675.3461185241 +gdb_105925,COC12C3C1C1C3CC21,3.27955,1.63418,1.42371,1.0,77.87,-0.2271,0.0921,0.3191,980.3116,0.159889,-385.800088,-385.792845,-385.791901,-385.831718,29.287,-1856.5500099271,-1868.892484448,-1879.561392466,-1727.1432214201 +gdb_14309,CC1CC2C(O)C2O1,3.5264,1.79937,1.69577,1.8633,66.71,-0.2355,0.0734,0.3089,867.1066,0.154549,-384.927466,-384.920131,-384.919187,-384.95887,28.807,-1703.653049514,-1715.0479854451,-1725.124524967,-1582.975538706 +gdb_28862,OC1=NC=NC(=N)C=N1,3.19852,1.52682,1.1849,1.9554,70.16,-0.2564,-0.0805,0.1758,989.1897,0.091581,-448.947555,-448.940579,-448.939634,-448.979252,26.079,-1355.012814168,-1362.1890070921,-1369.299311571,-1264.528526404 +gdb_126818,CCn1c(=O)n(cn1)C,3.28364,1.26632,0.98475,2.4039,75.15,-0.214,0.0154,0.2294,1230.4976,0.148424,-435.317721,-435.308563,-435.307619,-435.352554,32.069,-1735.214242178,-1745.464601693,-1755.540513706,-1613.578525127 +gdb_99649,CNC(C#N)C1OC1C,2.50549,1.18664,0.89843,3.798,77.1,-0.25,0.0245,0.2745,1329.927,0.158043,-419.18646,-419.176631,-419.175686,-419.221479,35.048,-1801.450954673,-1812.169435902,-1822.837716411,-1673.554580329 +gdb_6310,CC(OC(N)=O)C#N,3.90615,1.25172,1.10093,3.5706,59.21,-0.2902,0.0114,0.3016,1067.4538,0.105966,-415.917466,-415.908806,-415.907862,-415.951699,29.856,-1400.51223674,-1407.520257252,-1415.224812754,-1307.735658599 +gdb_64510,OC1(C2CC2)C2CCC12,4.02576,1.09312,1.08096,1.2963,82.93,-0.2411,0.0672,0.3083,1238.1304,0.182699,-387.042869,-387.034353,-387.033409,-387.07587,33.777,-2008.554652542,-2021.875413594,-2033.730313622,-1866.6372171021 +gdb_81102,CC1C2NC1(C=O)C=C2,2.41473,1.71497,1.24955,2.4848,76.65,-0.2291,-0.0357,0.1935,1043.5266,0.147593,-401.906453,-401.898482,-401.897538,-401.938928,30.937,-1774.690833368,-1785.6873010841,-1795.763213097,-1652.191663933 +gdb_49772,N=CN1C=NCC1C#C,2.16501,1.63272,0.99461,3.4324,80.01,-0.2275,-0.0131,0.2143,1157.9525,0.124898,-396.904237,-396.895763,-396.894819,-396.938219,30.505,-1612.767783499,-1621.670881191,-1630.560801194,-1504.225041733 +gdb_99157,NCC(=O)OC1CC1O,4.00787,0.82299,0.7251,0.3657,69.48,-0.2511,0.0034,0.2545,1550.1209,0.145412,-476.21809,-476.20798,-476.207035,-476.255055,34.984,-1696.8941500751,-1706.547121022,-1716.622405526,-1576.700448706 +gdb_118839,CCC1OC1(C)COC,3.33585,0.77479,0.73648,1.3076,83.89,-0.2572,0.079,0.3363,1713.4838,0.202208,-425.407242,-425.396087,-425.395143,-425.444262,39.291,-2100.1835167221,-2113.6247595021,-2126.66565154,-1947.161054509 +gdb_131412,OC1=NOC(=N)OC1=O,3.25692,1.53633,1.04391,3.5353,57.72,-0.2767,-0.0914,0.1853,1012.5879,0.064614,-525.810678,-525.803361,-525.802417,-525.8437,26.306,-1156.9872890021,-1162.17176836,-1168.096708338,-1080.553555257 +gdb_112584,CCC1CC(C)(O1)C#N,3.29049,0.96211,0.90203,4.3392,80.17,-0.273,0.0136,0.2866,1402.7295,0.169087,-403.159663,-403.149905,-403.148961,-403.194693,35.514,-1933.2397673441,-1944.8919819651,-1956.153885988,-1798.972921632 +gdb_88681,CC1CN1C1CC1(C)C,3.06882,0.99249,0.90558,1.1596,91.75,-0.2203,0.09,0.3104,1462.3554,0.215263,-368.378864,-368.368526,-368.367582,-368.413979,39.141,-2206.780980588,-2221.624078474,-2235.257966517,-2046.081573269 +gdb_45390,O=C1CC2CNC12C#C,2.17376,1.80696,1.23238,3.4867,76.72,-0.2276,-0.0272,0.2004,1036.8931,0.123142,-400.686388,-400.678279,-400.677335,-400.719116,30.879,-1636.9406851971,-1646.073451183,-1654.963371186,-1527.9712373111 +gdb_68305,CC12CN(C1)C2C1CN1,3.19237,1.24073,1.11177,2.4586,82.84,-0.2312,0.0715,0.3027,1198.9547,0.184071,-383.162146,-383.153828,-383.152884,-383.195303,32.384,-1922.526933696,-1935.971314021,-1947.826214049,-1780.3471994941 +gdb_61807,CC(NC=O)C1(C)CN1,2.29578,1.25657,1.03758,2.9454,79.32,-0.2423,0.0197,0.262,1268.3572,0.181792,-420.411344,-420.401349,-420.400405,-420.446689,36.769,-1942.225068715,-1954.616488938,-1966.471388966,-1801.162300533 +gdb_91089,CC1CC2C3CC3OC12,2.80528,1.57462,1.40707,1.3717,80.56,-0.229,0.0744,0.3034,1041.9686,0.184215,-387.068517,-387.060765,-387.059821,-387.100815,31.364,-2024.6490033741,-2038.4491813021,-2050.30408133,-1882.2904291071 +gdb_36002,C#CC(CC#N)C1CN1,2.05806,1.36333,0.86433,4.1822,78.71,-0.2543,0.0145,0.2688,1294.6844,0.134888,-380.818573,-380.80935,-380.808406,-380.853175,33.246,-1707.617023867,-1716.9392975711,-1726.422213579,-1593.0859637141 +gdb_4719,Cc1cc([nH]c1)C#N,6.69457,1.2691,1.07395,4.602,73.91,-0.2277,-0.021,0.2066,1044.8282,0.108955,-341.648022,-341.640666,-341.639722,-341.679866,26.609,-1504.78540727,-1512.6129545361,-1520.317510038,-1411.021757472 +gdb_130109,c1n[nH]c2n1c(nn2)N,3.63153,1.72869,1.17481,3.7004,65.07,-0.21,-0.0153,0.1947,942.2958,0.093026,-445.099691,-445.092832,-445.091888,-445.130828,25.866,-1289.604413553,-1296.853397521,-1303.964329509,-1198.408530583 +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_17501,CC12NC1C1OC21C,3.06942,2.39654,1.64192,3.4458,67.85,-0.2135,0.0644,0.2779,831.214,0.140298,-363.770328,-363.762758,-363.761814,-363.801565,29.445,-1593.119221691,-1603.4781402631,-1612.96168378,-1478.970314519 +gdb_64471,CC1(C=CCOCO1)C,2.64507,1.38935,1.17064,2.0442,81.47,-0.2445,0.0192,0.2637,1167.656,0.181972,-424.226334,-424.217301,-424.216357,-424.259753,34.865,-1987.0047384641,-2000.000449854,-2011.855349882,-1845.093578114 +gdb_57924,CC(C)C(=O)CC(=O)C,2.77198,1.0427,0.85699,1.7967,80.44,-0.2467,-0.0361,0.2106,1432.7003,0.178602,-424.27773,-424.2669,-424.265956,-424.3143,38.326,-2019.2561910281,-2031.1242687451,-2042.9791687731,-1879.322311537 +gdb_131429,C(=N)Nc1nc(no1)O,5.93383,0.99413,0.85148,5.7718,64.95,-0.2412,-0.0245,0.2167,1247.062,0.090597,-486.066164,-486.058478,-486.057534,-486.099008,27.616,-1292.765176386,-1299.495210411,-1306.606142399,-1202.744617773 +gdb_540,C(CO)NC=O,10.82745,1.75781,1.61458,4.0088,48.01,-0.2477,0.0352,0.2828,722.62,0.108023,-323.647099,-323.640154,-323.63921,-323.678439,23.171,-1187.1547841771,-1194.349802371,-1201.462616886,-1104.439685342 +gdb_34237,N#CC12CC3CC1NC23,3.31029,1.58789,1.37,5.3302,76.72,-0.2528,0.0219,0.2747,961.7079,0.139831,-380.842511,-380.835994,-380.83505,-380.873302,26.859,-1722.638334309,-1733.6586473671,-1743.141563375,-1605.7158373571 +gdb_66156,OC1(CCC2OC2)CC1,3.41966,1.00427,0.9103,3.2231,79.07,-0.2394,0.0824,0.3218,1366.4556,0.181509,-424.189867,-424.180707,-424.179763,-424.224368,34.956,-1964.121367761,-1977.037385508,-1988.892285536,-1822.8891721491 +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_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_95170,CC1COC2CC2(O)C1,2.61093,1.40077,1.06477,1.6657,77.53,-0.2182,0.0733,0.2915,1197.7734,0.182571,-424.212837,-424.204102,-424.203158,-424.245734,34.641,-1978.5352494911,-1991.717958563,-2003.572858591,-1836.2965294431 +gdb_122042,OCCCC(C=O)C#C,2.66745,0.75004,0.60744,3.623,79.36,-0.2523,-0.0321,0.2201,1780.7156,0.15511,-422.992647,-422.981801,-422.980857,-423.030173,37.156,-1840.706662695,-1850.7875947801,-1861.456502798,-1714.7436435801 +gdb_73544,CC12OCOC11CC2C1,2.54351,2.02336,1.63132,0.9305,74.48,-0.2445,0.0794,0.3238,918.3183,0.159961,-422.943638,-422.936291,-422.935347,-422.975005,30.026,-1809.9530741141,-1822.22966019,-1832.898568208,-1680.1252270681 +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_54824,CC(=O)C1C2CCC12C,2.55074,1.34956,1.09386,2.6723,84.48,-0.2274,-0.0088,0.2186,1224.9233,0.181154,-387.09121,-387.081853,-387.080908,-387.125653,35.147,-2038.889065111,-2051.6820910941,-2063.536363613,-1897.876497649 +gdb_108057,CC12CC3CC1(CO)N23,2.66262,1.59239,1.17483,2.2311,78.57,-0.2437,0.084,0.3277,1102.0905,0.171455,-403.096746,-403.088358,-403.087413,-403.129541,32.716,-1893.7587835911,-1906.2706855421,-1917.531962056,-1758.0894552641 +gdb_57769,CC(C)C#CC(O)C=O,3.52798,0.63208,0.62779,2.7302,82.77,-0.2533,-0.0413,0.212,1886.6418,0.155433,-423.00897,-422.998246,-422.997302,-423.04833,37.106,-1850.949492102,-1861.1069802851,-1871.775888303,-1726.1373244931 +gdb_76542,OC1C(O)C11OCC1=O,2.81346,1.27473,1.19867,1.8598,64.39,-0.2422,-0.0389,0.2033,1075.5278,0.110194,-494.855392,-494.847074,-494.84613,-494.888539,30.624,-1481.9114492021,-1490.023258045,-1498.320182043,-1379.430444376 +gdb_15197,C1CN1CCCCO,8.76912,0.63131,0.6165,1.0683,76.43,-0.2307,0.0803,0.311,1814.2462,0.187789,-366.224596,-366.215047,-366.214103,-366.259891,33.605,-1877.4912402751,-1890.162529512,-1902.018057049,-1739.146841081 +gdb_61341,CC(CC(=O)C#N)C#C,3.39494,0.83614,0.72767,3.0038,76.63,-0.2762,-0.0919,0.1843,1508.4744,0.120656,-400.738086,-400.728234,-400.72729,-400.773727,34.4,-1669.3816454791,-1677.420663278,-1686.310583281,-1562.24013131 +gdb_87378,CC1OC(=O)C11CC1O,2.15453,1.55847,1.12262,4.7744,69.27,-0.2649,0.0095,0.2744,1121.6341,0.134362,-458.973671,-458.96491,-458.963966,-459.00717,32.201,-1692.4658190621,-1702.077374415,-1711.560290423,-1577.090759304 +gdb_76145,CC1N(C(N)=O)C1(C)C,2.18849,1.40868,1.15042,3.1835,80.25,-0.2367,0.0458,0.2825,1206.8829,0.180509,-420.437605,-420.427178,-420.426234,-420.472464,38.645,-1958.704082564,-1970.8244188991,-1982.679318927,-1817.336345008 +gdb_40796,C1CC1C1CCC=CC1,3.57574,1.02973,0.85783,0.2235,90.97,-0.2343,0.0335,0.2678,1417.7903,0.207933,-351.164548,-351.155983,-351.155039,-351.197896,33.885,-2221.2425530021,-2236.3102991101,-2249.351191148,-2066.4279250851 +gdb_30587,c1c(nc[nH]1)C#CCO,6.95669,0.63842,0.60636,3.217,82.41,-0.2134,0.0017,0.2151,1767.7699,0.11358,-416.806524,-416.797966,-416.797022,-416.841471,29.994,-1563.7229350771,-1571.684769269,-1579.981693267,-1462.523303629 +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_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_34686,N#CC1C2C1C1OCC21,4.52561,1.11078,1.09849,4.5182,72.92,-0.2689,0.0194,0.2884,1115.9137,0.125705,-400.694985,-400.688026,-400.687081,-400.726455,27.227,-1642.33538007,-1652.189781406,-1661.0790739,-1532.576525862 +gdb_26677,Cc1c(c([nH]c1N)O)C,2.23791,1.55099,0.9312,0.5708,79.71,-0.168,0.0587,0.2267,1253.3988,0.157831,-419.246348,-419.235746,-419.234801,-419.281968,37.578,-1839.031213665,-1849.264630437,-1859.932910946,-1711.5119722301 +gdb_113989,OCC1CC1NCC#N,2.80431,0.84159,0.69514,4.4591,77.16,-0.2451,0.0144,0.2595,1595.3033,0.159205,-419.179767,-419.170153,-419.169208,-419.215595,34.386,-1797.2510369361,-1808.1044326,-1818.772713109,-1669.8623173731 +gdb_108685,C1CC(=C(C1)C#N)CO,2.18178,1.54044,0.92781,5.5054,82.15,-0.2449,-0.0291,0.2158,1237.7893,0.14785,-401.979494,-401.970348,-401.969404,-402.01416,32.526,-1820.5247182371,-1830.7838628781,-1840.859774891,-1699.400421021 +gdb_3593,CC1CC1C1CO1,4.94053,2.04791,1.76532,1.6213,64.11,-0.2616,0.0883,0.35,774.9869,0.148152,-309.683859,-309.676681,-309.675736,-309.714988,26.616,-1591.311368262,-1601.916270362,-1611.399813879,-1479.844434556 +gdb_124775,CC(O)C1=CNN=C1O,2.61652,1.41864,0.96241,1.9491,70.12,-0.2199,0.0266,0.2465,1183.7101,0.136555,-455.165262,-455.156463,-455.155519,-455.198869,33.012,-1651.815786042,-1661.402868544,-1670.885784552,-1536.14830709 +gdb_26327,CC(O)C1=CNC(N)=C1,3.86029,0.9836,0.809,2.723,79.36,-0.1848,0.0503,0.2351,1409.6378,0.15985,-419.238044,-419.228565,-419.227621,-419.272431,35.557,-1833.820378929,-1844.758488308,-1855.427396326,-1705.5274188971 +gdb_2309,CC1CN1CC#C,4.16364,2.07491,1.80323,0.9913,66.1,-0.227,0.0397,0.2667,770.054,0.135012,-288.570006,-288.562278,-288.561334,-288.601616,28.244,-1507.939267504,-1517.31048691,-1526.201661931,-1403.407563266 +gdb_83338,CC1C2COC1(C)C2C,2.07254,1.61426,1.47705,1.5101,85.2,-0.2301,0.0889,0.3189,1113.8136,0.205516,-388.285108,-388.275912,-388.274967,-388.318138,36.225,-2160.219185279,-2174.8903456991,-2187.930610228,-2004.948985828 +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_130852,C#Cc1c(nno1)C=O,2.36871,1.58757,0.95051,5.0554,70.68,-0.2751,-0.0981,0.177,1100.862,0.063511,-451.492079,-451.484519,-451.483574,-451.524551,26.776,-1230.415254637,-1235.448504326,-1241.372816795,-1154.148438286 +gdb_125975,CC1CN1C1=NNN=C1,3.7589,1.23543,1.053,1.7067,74.74,-0.2154,0.0019,0.2173,1145.9986,0.138134,-414.162753,-414.154872,-414.153928,-414.19565,29.34,-1626.042108885,-1636.205244649,-1645.688160657,-1509.824932049 +gdb_84081,CC1N=C(N)C(O)C1=O,2.34933,1.63105,1.03603,1.3275,70.72,-0.239,-0.0347,0.2043,1134.78,0.135433,-455.18075,-455.171792,-455.170848,-455.214274,33.373,-1661.534645434,-1671.021954005,-1680.504870013,-1545.815083235 +gdb_84881,CC1N=COCC1(C)O,2.14918,1.77828,1.33556,3.08,75.12,-0.2423,0.0318,0.2742,1057.9346,0.17058,-440.30114,-440.29213,-440.291186,-440.334084,34.863,-1885.342005374,-1897.462969218,-1908.724873241,-1749.510152216 +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_45409,N=C1OC2CNC1C=C2,2.67938,1.79481,1.7636,3.9614,73.37,-0.2327,-0.0152,0.2176,888.8187,0.140242,-418.013,-418.00638,-418.005436,-418.043736,27.376,-1692.945863447,-1703.900915569,-1713.383831577,-1575.732829828 +gdb_25672,CC#Cc1cccnc1,5.6754,0.83123,0.72833,2.4918,93.53,-0.2314,-0.0348,0.1966,1524.9843,0.125831,-363.655166,-363.646921,-363.645977,-363.69,29.353,-1754.0244519621,-1763.0725042331,-1771.962424236,-1646.6325617021 +gdb_22396,C#CCN1CC(=NO)C1,6.60071,0.72899,0.67231,0.8668,79.94,-0.2283,0.0002,0.2285,1594.4179,0.133239,-417.891418,-417.882228,-417.881284,-417.925867,33.507,-1616.652064209,-1625.994418201,-1635.477334209,-1501.768971507 +gdb_52732,CC#CC(O)COC=N,5.76226,0.60952,0.57402,5.3816,80.91,-0.2494,0.0246,0.2741,1915.5288,0.144465,-439.048647,-439.037841,-439.036896,-439.087226,36.183,-1727.2429953511,-1736.459847543,-1746.5351320471,-1608.31811718 +gdb_54678,[O-]C(=O)C1=CCNC1=[NH2+],2.89169,1.49465,0.99144,7.5448,70.67,-0.2528,-0.0572,0.1956,1112.0171,0.113997,-454.014372,-454.006515,-454.005571,-454.047531,28.764,-1557.4735729461,-1565.8746634381,-1574.171587436,-1454.895931734 +gdb_85423,CC1NC(=O)CC1(C)O,2.3923,1.41165,1.11355,3.3868,75.17,-0.2361,0.0342,0.2703,1167.5911,0.170274,-440.341749,-440.332466,-440.331522,-440.375183,35.967,-1910.824518355,-1922.774172242,-1934.036076265,-1775.300144607 +gdb_96247,OC1CCCC=CC=C1,2.35967,1.48223,1.03628,1.4585,87.4,-0.2249,-0.0214,0.2035,1203.6304,0.18475,-387.096809,-387.088391,-387.087447,-387.129513,33.58,-2042.4024880021,-2055.784744936,-2067.639644964,-1900.298682389 +gdb_25987,c1cc([nH]c1)OC(=O)N,5.04142,1.06753,0.88115,2.6942,69.89,-0.1908,0.029,0.2198,1240.9136,0.1139,-454.020582,-454.01248,-454.011535,-454.05401,30.101,-1561.370403836,-1569.617754623,-1577.914051112,-1458.961562545 +gdb_47712,C1COC(=O)NC(=O)N1,2.38014,1.69949,1.04096,5.1055,63.59,-0.2684,0.0051,0.2735,1075.9899,0.115526,-491.161798,-491.154085,-491.153141,-491.194814,28.098,-1513.308862017,-1521.799686296,-1530.096610294,-1410.385463346 +gdb_48704,O=CC12CC3(CC3)C1O2,4.70156,1.04115,0.99179,4.0148,75.75,-0.2551,-0.041,0.2142,1216.9945,0.134076,-421.77431,-421.766278,-421.765334,-421.807096,30.332,-1704.0408500761,-1714.1104869991,-1723.593403007,-1588.4744000731 +gdb_78496,CC12OC3C(O)C1C23O,2.55341,1.63987,1.30842,2.1394,67.68,-0.2369,0.0612,0.2981,1013.806,0.134596,-458.893747,-458.885641,-458.884696,-458.925923,31.744,-1642.3127897461,-1652.3353634941,-1661.8176519931,-1526.1075355811 +gdb_40928,C1CC2C1CC21COC1,3.71995,1.22252,1.11273,2.0131,81.22,-0.2415,0.068,0.3095,1169.872,0.183767,-387.038389,-387.030418,-387.029474,-387.071718,30.844,-2005.7434122221,-2019.4061656791,-2031.261065707,-1864.031799734 +gdb_6964,CC1(O)CNCC1=O,2.63678,2.258,1.63586,0.9498,63.63,-0.2204,-0.0272,0.1933,852.7331,0.142186,-401.015967,-401.007988,-401.007043,-401.048016,30.114,-1610.584052179,-1620.685692061,-1630.168608069,-1496.688658643 +gdb_81786,CC12CC1C(O)C21CO1,2.13028,1.85353,1.21403,2.6795,75.23,-0.2443,0.0635,0.3078,1075.0739,0.157698,-422.974365,-422.965612,-422.964668,-423.007359,33.545,-1829.234543157,-1840.6288515791,-1851.2977595971,-1700.4276532541 +gdb_53465,CC#CCC(=O)C(=O)C,4.86427,0.68387,0.60622,0.4438,79.05,-0.2374,-0.0849,0.1525,1815.0541,0.130668,-421.83685,-421.82592,-421.824976,-421.875904,35.761,-1743.2852629361,-1751.5363787771,-1761.019294785,-1631.652039345 +gdb_102502,CCC(CC)C(C)C#C,1.8616,1.21256,0.81997,0.6461,94.82,-0.2567,0.0548,0.3115,1529.4295,0.226359,-352.334538,-352.323089,-352.322145,-352.370931,42.536,-2327.5701879981,-2342.6053036381,-2356.832187686,-2161.295363214 +gdb_19922,C1C2C=C3COC3C12,4.38074,2.16101,1.77526,1.4272,69.88,-0.2316,0.0,0.2316,763.1323,0.132757,-346.549123,-346.543173,-346.542229,-346.578913,24.264,-1603.2578846041,-1613.7454425211,-1622.635990033,-1495.1945597141 +gdb_52175,N=COCC1CC(=O)O1,3.83087,0.88761,0.7589,3.5086,67.87,-0.2701,-0.0037,0.2664,1432.7481,0.123446,-475.040127,-475.031535,-475.030591,-475.07486,30.032,-1585.563385822,-1594.391809943,-1603.281729946,-1477.3400461371 +gdb_133418,FC1=CON=C(F)C1=N,2.47783,1.75416,1.02706,1.2868,59.27,-0.2529,-0.0722,0.1807,993.8579,0.06458,-537.889099,-537.8823,-537.881356,-537.92065,25.345,-1149.410745336,-1154.920901865,-1160.845841843,-1072.484417026 +gdb_74228,C1COCC(=O)C=C1N,2.22718,1.59834,1.00799,5.8864,78.61,-0.213,-0.0237,0.1893,1166.2972,0.148935,-439.107073,-439.09866,-439.097716,-439.14003,32.22,-1763.9058361851,-1774.624317414,-1784.700229427,-1641.453102416 +gdb_75407,CC1=CCC=CCCC1,2.24727,1.53368,1.06817,0.2943,93.14,-0.2197,0.0261,0.2458,1236.3923,0.207424,-351.169878,-351.160888,-351.159944,-351.203378,35.312,-2224.587175972,-2239.3882307551,-2252.429122793,-2069.867929423 +gdb_117702,CC(O)(CCO)CC=O,3.86123,0.70538,0.69222,3.1892,75.7,-0.2428,-0.0213,0.2215,1678.1696,0.178044,-461.365563,-461.354418,-461.353474,-461.402373,39.53,-1937.6963362621,-1949.366121135,-1961.221021163,-1797.6570352591 +gdb_40320,C1NC1C1(CN1)C1CN1,3.04699,1.22989,1.02905,2.8126,78.62,-0.2346,0.0697,0.3043,1220.2272,0.173089,-399.237739,-399.229226,-399.228282,-399.271619,32.293,-1821.358050189,-1833.790886006,-1845.052790029,-1686.009378961 +gdb_27546,c1c(coc1N)N2CC2,5.11888,0.99653,0.87003,0.8381,77.29,-0.1772,0.0447,0.2219,1310.2605,0.136907,-417.994441,-417.986245,-417.985301,-418.027466,31.068,-1681.299923916,-1691.266021854,-1700.748937862,-1565.523258398 +gdb_81381,CC1COC2CC1C2O,2.39477,1.57837,1.24725,0.7432,77.38,-0.2307,0.0734,0.304,1104.2725,0.183903,-424.208181,-424.199924,-424.19898,-424.240394,33.152,-1975.6135675871,-1989.096225961,-2000.951125989,-1832.945631383 +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_129583,[NH3+]C1(CC1)C1=CN=N[N-]1,3.72911,1.24906,1.02571,6.1118,74.31,-0.2336,0.011,0.2446,1148.8665,0.13832,-414.167158,-414.159271,-414.158327,-414.199972,30.119,-1628.80628603,-1638.9656567401,-1648.448572748,-1512.5370259471 +gdb_846,Cc1nc(co1)N,7.04294,2.13598,1.6589,1.2965,56.39,-0.1971,0.0174,0.2145,724.1518,0.1028,-340.674744,-340.668051,-340.667106,-340.705321,24.134,-1288.725900953,-1296.079678924,-1303.191238421,-1203.038291985 +gdb_14328,O=C1CC2CCN2C1,4.52831,1.721,1.43879,2.47,67.33,-0.2151,-0.0202,0.195,881.839,0.143698,-363.865471,-363.858675,-363.857731,-363.89708,26.096,-1652.8223104781,-1663.6669210161,-1673.150464533,-1538.906836654 +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_35475,N#CC1CC2NC2C=C1,3.93591,1.15754,0.97228,5.1452,77.86,-0.2564,-0.0111,0.2453,1184.4086,0.138735,-380.867484,-380.859988,-380.859044,-380.899686,29.015,-1738.309116566,-1748.715098313,-1758.198014321,-1622.272034813 +gdb_57105,NC(C#N)C1CCOC1,2.5113,1.26131,1.06677,3.9587,74.07,-0.2597,0.0181,0.2778,1196.8105,0.161167,-419.211627,-419.202633,-419.201689,-419.246462,32.608,-1817.243473676,-1828.48592492,-1839.154832938,-1689.231637676 +gdb_120937,CCOC1CN2CC12C,3.22446,0.96525,0.87884,1.6549,83.33,-0.2278,0.0772,0.305,1461.2829,0.192791,-404.303993,-404.294278,-404.293334,-404.33897,35.834,-2023.4655214,-2036.921824396,-2049.369720429,-1875.794455939 +gdb_87799,CC1CC11CC2C(C)C12,2.63867,1.35822,1.15061,0.141,90.06,-0.2333,0.0882,0.3216,1213.2261,0.205465,-351.117606,-351.108514,-351.10757,-351.150911,35.871,-2191.7860255241,-2206.5230743891,-2219.563966427,-2036.9444147201 +gdb_129950,c1c(c(no1)C2CC2)N,2.92558,1.34698,0.99105,3.7105,75.4,-0.2145,0.0009,0.2154,1184.4948,0.13726,-417.98268,-417.974554,-417.97361,-418.016094,30.554,-1673.919790567,-1683.929814135,-1693.412730143,-1558.38722605 +gdb_93135,CC1CN=COC2CC12,2.21538,1.91314,1.36421,2.0891,78.64,-0.2339,0.0235,0.2575,1024.6991,0.172582,-403.136397,-403.128349,-403.127405,-403.168622,31.784,-1918.64014295,-1931.3653979611,-1942.627301984,-1782.6131344931 +gdb_112522,CCC1OC(C#N)C1O,2.64265,1.14139,1.02337,4.0982,72.71,-0.2782,-0.004,0.2742,1256.2029,0.145967,-439.076279,-439.066738,-439.065794,-439.11184,33.714,-1744.5823240391,-1754.592975116,-1764.668887129,-1623.763623706 +gdb_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_104477,OCC1(C=O)C(O)C1O,1.83246,1.57561,1.1586,3.6115,65.65,-0.2476,-0.0265,0.2211,1122.1152,0.133421,-496.07491,-496.065467,-496.064522,-496.109086,34.398,-1619.3183499501,-1628.501316656,-1637.983605155,-1504.112090113 +gdb_9554,CCC1(O)CCC1O,2.7568,1.61162,1.48218,1.165,70.74,-0.2487,0.069,0.3177,1000.5173,0.175116,-386.131299,-386.122052,-386.121108,-386.164554,34.628,-1831.2174715971,-1843.189715808,-1854.45224734,-1698.330518176 +gdb_38662,C1C2NC2C2OC=NC12,3.06509,1.88415,1.52228,3.0892,70.21,-0.2341,0.0315,0.2655,892.2242,0.140343,-418.006189,-417.999812,-417.998868,-418.036932,25.937,-1688.671899648,-1699.7794364571,-1709.262352465,-1571.463258592 +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_101800,COC(C)COC(C)=O,3.33084,0.74569,0.74297,2.4814,76.86,-0.2566,0.0199,0.2765,1684.0277,0.178487,-461.394216,-461.382938,-461.381994,-461.432899,38.008,-1955.676351639,-1967.262677815,-1979.117577843,-1816.8123749931 +gdb_78500,CC1C2C3(C)OC1C23C,2.45898,1.59071,1.27177,1.7786,82.86,-0.2205,0.0899,0.3104,1125.1002,0.180963,-387.044368,-387.035337,-387.034393,-387.077445,34.807,-2009.4952885331,-2022.4928824501,-2034.347782478,-1867.6255437771 +gdb_105482,CC(=O)C1(COC1)CO,1.98949,1.49954,1.17672,2.2507,70.94,-0.2493,-0.0198,0.2295,1149.5635,0.156774,-460.149022,-460.139204,-460.13826,-460.184698,34.656,-1802.1575298071,-1812.8829136351,-1823.5518216531,-1674.7775953701 +gdb_122594,CCCOC1CNC1=O,3.66345,0.79494,0.68774,2.6329,77.51,-0.2313,0.0251,0.2563,1673.2194,0.169807,-440.298404,-440.2885,-440.287556,-440.3345,34.655,-1883.6251407501,-1895.185111548,-1906.447015571,-1749.77119596 +gdb_96160,CC1COCC2CN2C1,2.55731,1.48084,1.02901,1.4805,82.37,-0.2256,0.0846,0.3102,1216.9981,0.196095,-404.321089,-404.312746,-404.311802,-404.353572,33.288,-2034.193415264,-2048.510660608,-2060.958556641,-1884.957342357 +gdb_3666,Cc1c(nno1)O,3.72056,3.55931,1.83995,2.9041,49.5,-0.2397,-0.0375,0.2023,632.9049,0.077645,-376.554863,-376.548497,-376.547553,-376.585224,22.22,-1077.166261675,-1082.947502092,-1088.873697088,-1004.458048863 +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_132229,c1(=O)nc(oc(n1)F)F,2.03071,1.99575,1.00654,3.9455,47.25,-0.2989,-0.0645,0.2344,984.7456,0.041399,-573.916333,-573.909889,-573.908945,-573.948076,22.647,-1030.167092593,-1034.12228182,-1038.861229788,-966.476184111 +gdb_132531,Cc1cnc(nc1F)C,3.13942,1.37787,0.96903,1.6864,74.93,-0.2575,-0.0333,0.2243,1176.6619,0.123701,-442.112859,-442.104421,-442.103477,-442.146779,30.054,-1659.0484547761,-1667.9741427921,-1676.864062795,-1550.60611445 +gdb_686,O=C1NC2CC12,8.48055,3.58211,2.96781,3.7175,46.67,-0.2475,0.0085,0.2561,453.1664,0.086125,-285.279236,-285.27448,-285.273536,-285.307131,17.968,-1093.335913587,-1100.128071003,-1106.054893508,-1022.086031691 +gdb_22687,OCC(CC1CO1)=NO,3.27613,0.86599,0.76325,1.1731,71.71,-0.2574,-0.0058,0.2516,1496.1258,0.145515,-476.143845,-476.134297,-476.133352,-476.179331,34.216,-1650.3047443701,-1660.3103753751,-1670.3856598791,-1529.18295719 +gdb_113401,CCC1OC11C2CC1O2,4.43844,0.99813,0.9371,3.2709,76.49,-0.2418,0.0758,0.3176,1321.8286,0.157687,-422.929218,-422.920908,-422.919964,-422.962421,31.693,-1800.9043943341,-1812.576689243,-1823.245597261,-1672.228653812 +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_92238,OC1CN2CC3OC3C12,2.83877,1.85383,1.44049,2.2086,69.94,-0.2181,0.0758,0.2939,933.4323,0.149939,-439.044297,-439.037347,-439.036402,-439.07552,28.325,-1724.513331201,-1736.1498580971,-1746.225142601,-1600.972496826 +gdb_62703,CC1(C)C2C3COC1C23,2.79215,1.70153,1.48603,1.5769,80.76,-0.2332,0.0883,0.3215,1004.6934,0.183283,-387.068438,-387.060426,-387.059481,-387.100326,32.491,-2024.5994301631,-2038.2364557511,-2050.09072827,-1881.9835772061 +gdb_122304,CCOCC12CC1CO2,3.07036,1.11812,0.99259,1.6428,79.58,-0.2377,0.0681,0.3058,1299.9265,0.181284,-424.171226,-424.161962,-424.161018,-424.206329,34.202,-1952.4239724921,-1965.2747293031,-1977.129629331,-1811.5695372981 +gdb_59305,CC(C)C1NC(=O)C1C,2.60706,1.12249,0.99572,3.7394,82.83,-0.2414,0.0381,0.2795,1333.7035,0.192681,-404.38265,-404.372291,-404.371347,-404.418356,37.771,-2072.8234968131,-2085.8756840131,-2098.323580046,-1925.6098854131 +gdb_45320,O=C1CC2CC=CCN12,3.025,1.53937,1.13253,3.7557,78.33,-0.2402,0.0119,0.2521,1076.5275,0.15034,-401.986895,-401.979503,-401.978559,-402.01895,28.784,-1825.1689123461,-1836.5287077731,-1846.604619786,-1702.4061891311 +gdb_69598,CC12CCC3(CO3)C1N2,3.34249,1.28314,1.16455,2.6451,78.69,-0.245,0.077,0.3221,1143.3592,0.17183,-403.123339,-403.115256,-403.114312,-403.155622,32.185,-1910.4461304281,-1923.1494226241,-1934.411326647,-1774.4555174931 +gdb_71067,CC12OC3=NCC1C23O,2.47532,1.80237,1.53054,3.7743,70.62,-0.2131,-0.0538,0.1593,939.8633,0.121405,-437.743394,-437.735293,-437.734349,-437.775422,31.128,-1536.0366104881,-1545.1737690371,-1554.06368904,-1426.37188263 +gdb_115432,OCC1CC(CO1)C#N,5.2109,0.82592,0.74799,2.0184,72.78,-0.2724,0.0249,0.2973,1462.29,0.14876,-439.100761,-439.091993,-439.091049,-439.135497,31.699,-1759.9449993771,-1770.440714911,-1780.516626924,-1638.6086041191 +gdb_96841,CN=C1CC(O)C(=O)O1,3.53261,1.14226,0.88861,1.2703,69.01,-0.2698,-0.0198,0.25,1262.8977,0.123293,-475.069898,-475.061185,-475.060241,-475.103843,31.11,-1604.2449562611,-1612.997451793,-1621.8873717961,-1495.527139484 +gdb_4745,c1c(nc([nH]1)C=O)N,5.30069,1.43166,1.1287,5.763,68.81,-0.2077,-0.0527,0.155,974.1576,0.097171,-394.826315,-394.819313,-394.818369,-394.857462,25.911,-1331.3858453,-1338.5457229901,-1345.657282487,-1243.306172024 +gdb_52429,N=COCCOCC#N,2.52772,0.86923,0.75561,5.9954,71.48,-0.2641,0.0006,0.2647,1523.4363,0.134369,-455.131461,-455.121715,-455.120771,-455.168207,32.75,-1630.605354333,-1639.598185812,-1649.08110182,-1516.907626132 +gdb_122513,CCC1CN1CCOC,4.30603,0.66458,0.64021,0.7998,88.12,-0.2178,0.0941,0.3119,1904.09,0.215449,-405.50753,-405.496601,-405.495657,-405.544821,38.665,-2150.844200819,-2165.3158133771,-2178.94970142,-1991.254229412 +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_64168,CC1(C)OCC1(C)C#C,2.18159,1.45957,1.31026,1.2586,84.03,-0.2459,0.0427,0.2886,1140.8561,0.178797,-387.051205,-387.041072,-387.040128,-387.085485,38.583,-2013.785567566,-2026.091646565,-2037.946546593,-1872.670716137 +gdb_101374,COC(C)C1CC2NC12,3.14772,1.06448,0.92504,1.4012,82.59,-0.226,0.0814,0.3074,1366.3448,0.193423,-404.291923,-404.282364,-404.281419,-404.326737,35.512,-2015.8914877701,-2029.44568217,-2041.892950694,-1868.1181383421 +gdb_57054,CC(C#N)C1OCC1C,2.32844,1.35659,0.94725,3.0101,78.9,-0.2623,0.0298,0.2922,1271.9952,0.170204,-403.152858,-403.143201,-403.142256,-403.188178,34.685,-1928.969568599,-1940.685161629,-1951.946438143,-1794.884700497 +gdb_72788,OC12COC1=NCC2=O,2.54497,1.81744,1.34991,1.4131,62.71,-0.2412,-0.0597,0.1815,933.3476,0.100055,-473.78773,-473.780027,-473.779083,-473.820178,28.193,-1427.5246166631,-1435.133790797,-1442.83771879,-1331.238380685 +gdb_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_73049,OC12COC1C2CC#C,3.38724,1.0276,0.90935,2.1847,74.26,-0.237,0.0529,0.29,1292.768,0.133492,-421.73333,-421.724551,-421.723606,-421.76711,32.951,-1678.3255312561,-1687.926418956,-1697.408707455,-1563.382825199 +gdb_60694,NC(C=O)=NCC1CN1,4.59132,0.84586,0.73911,2.903,77.4,-0.2426,-0.0578,0.1849,1489.7466,0.147853,-435.246723,-435.237666,-435.236722,-435.281159,33.047,-1690.662358196,-1700.97609612,-1711.052008133,-1568.777520072 +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_48207,O=CC(C1CC1)C1CO1,2.02215,1.42689,0.90181,1.6759,75.91,-0.2494,-0.0268,0.2226,1294.1832,0.157271,-422.992522,-422.983327,-422.982383,-423.027645,32.831,-1840.6282240701,-1851.7451735141,-1862.414081532,-1713.1573008281 +gdb_8156,CC1CC2CC2(C)O1,3.68034,1.72383,1.43322,1.2753,74.85,-0.2288,0.085,0.3137,969.7094,0.176963,-349.008651,-349.000656,-348.999712,-349.040589,31.217,-1890.930600528,-1903.6891135161,-1914.951645048,-1757.4732414261 +gdb_21269,COc1conc1N,3.45138,1.91305,1.24209,3.8111,60.17,-0.2192,0.0109,0.2301,920.4634,0.107607,-415.833484,-415.826002,-415.825058,-415.865298,27.301,-1347.8127759021,-1355.5600020161,-1363.2645575181,-1253.51825349 +gdb_41580,C1OC2C1C1OCC2O1,2.99887,1.86906,1.83073,1.0209,65.0,-0.2544,0.0674,0.3218,839.4681,0.139654,-458.939818,-458.93376,-458.932816,-458.970139,25.157,-1671.2227568851,-1682.5304690651,-1692.0133850731,-1553.8534735251 +gdb_36957,C(N=C1CCO1)C1CN1,3.81218,0.98689,0.8703,2.6787,78.38,-0.2352,0.0205,0.2557,1373.6464,0.16046,-419.1685,-419.159935,-419.158991,-419.202725,31.202,-1790.180893033,-1801.6925456381,-1812.361453656,-1661.786276543 +gdb_58823,CC(C)C12OC1C1NC21,3.04001,1.25863,1.21608,3.2071,78.03,-0.2186,0.0593,0.2779,1155.3219,0.169072,-403.051544,-403.042818,-403.041874,-403.084873,33.851,-1865.394121773,-1877.693925682,-1888.955829705,-1730.059883252 +gdb_129268,N=C1ON=C(N=C1)C#N,5.81475,1.09808,0.92365,3.3562,69.52,-0.2881,-0.1275,0.1606,1130.9789,0.066069,-447.695178,-447.68813,-447.687185,-447.727261,25.313,-1196.986595189,-1202.340501977,-1208.264814446,-1120.115487671 +gdb_62476,CC1(O)C(=N)NC11CC1,2.44412,1.51878,1.28193,2.5526,77.96,-0.229,0.0272,0.2562,1086.0091,0.157409,-419.183959,-419.174598,-419.173653,-419.217588,35.589,-1799.881554664,-1810.8937101051,-1821.561990614,-1671.11294281 +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_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_132317,c1(nc(nc(=O)o1)F)N,2.10033,1.96427,1.01501,6.1636,56.59,-0.2772,-0.0525,0.2247,1020.5663,0.065994,-530.054575,-530.04737,-530.046426,-530.086577,26.122,-1201.204083178,-1206.458843544,-1212.383783522,-1124.165430757 +gdb_43611,C#CC1(CC(=O)O1)C#C,2.38049,1.45859,1.04876,3.9516,71.48,-0.2787,-0.0232,0.2556,1108.267,0.08571,-419.370934,-419.362624,-419.36168,-419.403996,30.803,-1451.60401952,-1457.944997965,-1465.055929953,-1362.9526855451 +gdb_100967,CCC(C)C1(C)CN1C,2.28303,1.05209,0.99113,1.1682,92.92,-0.2172,0.0792,0.2964,1458.4062,0.238047,-369.594101,-369.582745,-369.581801,-369.630162,42.302,-2341.5015153071,-2357.4829145191,-2372.302794572,-2168.0247697301 +gdb_123596,C1C2CN1C1=CNN=C21,4.17506,1.64358,1.41741,0.5444,74.2,-0.2232,0.0268,0.25,907.425,0.129124,-396.869066,-396.862979,-396.862034,-396.899302,25.314,-1590.69766446,-1601.098626135,-1609.987918629,-1479.80427398 +gdb_59445,CC([NH3+])C1NC1C([O-])=O,2.85211,1.16391,0.90892,7.0473,72.57,-0.2375,0.0208,0.2583,1296.3575,0.159787,-456.349681,-456.340582,-456.339638,-456.383835,33.962,-1767.197748399,-1778.3736836891,-1789.042591707,-1638.502555098 +gdb_89412,CC1CC2(C)NC2C1O,2.71521,1.41858,1.08964,3.0796,81.41,-0.2398,0.0649,0.3047,1199.7602,0.194982,-404.345798,-404.336831,-404.335887,-404.37905,35.46,-2049.698535145,-2063.6242148731,-2076.072110906,-1900.9450166591 +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_33233,CCCNc1c[nH]cn1,6.17542,0.68747,0.62859,2.6948,82.98,-0.1777,0.0423,0.22,1788.5029,0.172572,-399.366717,-399.357416,-399.356472,-399.401722,33.946,-1902.292905991,-1914.2312647161,-1925.493168739,-1767.650182388 +gdb_103539,CC1CC=CC1(O)CO,2.39868,1.42105,1.10587,2.2163,79.73,-0.2385,0.0259,0.2644,1190.3046,0.181682,-424.236023,-424.226515,-424.225571,-424.269906,36.461,-1993.0846731651,-2005.7823177801,-2017.637217808,-1851.4646769911 +gdb_66671,OC12C3C1C1(C#N)C2N31,4.74118,1.22026,1.17583,5.1922,66.97,-0.2429,-0.0107,0.2322,1013.4405,0.088618,-415.482028,-415.475171,-415.474226,-415.513222,26.678,-1360.4413945271,-1367.6935160401,-1374.803820519,-1270.257683574 +gdb_133241,Cn1c(nc(=O)cn1)F,3.28215,1.46442,1.01914,5.6154,64.59,-0.2548,-0.0631,0.1917,1058.9886,0.089212,-494.057139,-494.049537,-494.048593,-494.090035,26.858,-1339.146249103,-1345.929621393,-1353.040553381,-1249.553651628 +gdb_110423,COC1C2N3C1CC23C,4.6815,1.09885,1.00629,2.3974,79.64,-0.2353,0.0857,0.321,1256.5447,0.170478,-403.081509,-403.073009,-403.072065,-403.114439,32.382,-1884.197428958,-1896.639049901,-1907.900953924,-1748.612814346 +gdb_19357,CCC12CC1N1CC21,4.13499,1.60933,1.43717,1.6478,74.52,-0.2166,0.0704,0.287,956.3616,0.165618,-327.841248,-327.833749,-327.832805,-327.8729,29.467,-1773.9553928201,-1786.1365975281,-1796.806133055,-1646.9519637831 +gdb_59610,CC(C)C1COC(=O)N1,2.81139,1.1925,1.10852,5.0787,74.26,-0.2574,0.0496,0.307,1211.3179,0.171637,-440.347037,-440.337938,-440.336994,-440.38104,33.879,-1914.1427859471,-1926.2079014901,-1937.4698055131,-1778.97546482 +gdb_13637,OCC(O)C1CC1O,4.01322,1.2393,1.04926,3.9446,64.05,-0.2516,0.0623,0.3138,1126.7942,0.152808,-422.048222,-422.039459,-422.038515,-422.081534,32.582,-1642.7526735551,-1653.2508991251,-1663.327438647,-1523.016426247 +gdb_5681,c1cn2c(n1)CC=C2,5.19586,2.24204,1.58148,3.3086,68.91,-0.2137,-0.0133,0.2004,757.0818,0.11085,-341.628479,-341.622858,-341.621914,-341.657986,22.494,-1492.521998883,-1501.4382742641,-1509.142829766,-1397.291860552 +gdb_31513,CCc1cc(c(o1)O)N,3.23169,1.08175,0.85913,0.3179,77.17,-0.1787,0.0334,0.212,1363.7055,0.147044,-439.113213,-439.103772,-439.102828,-439.147578,34.6,-1767.758741445,-1777.8321434221,-1787.908055435,-1646.1895403481 +gdb_10965,CC12CC(C=C1)C2=O,2.77062,2.54171,1.90764,2.3627,69.69,-0.242,0.0043,0.2463,778.5067,0.130482,-346.598499,-346.59154,-346.590596,-346.629324,27.111,-1634.2417689881,-1644.0961703241,-1652.986717836,-1526.8279159131 +gdb_14121,[O-]C(=O)C12CC1[NH2+]C2,3.91449,1.79985,1.4179,13.1766,62.61,-0.1795,-0.0181,0.1614,863.1813,0.119887,-399.730154,-399.723043,-399.722099,-399.761907,26.27,-1431.5764422761,-1440.445654482,-1448.743205989,-1330.866267848 +gdb_702,C1CC1C1CO1,10.07023,2.28283,2.06299,1.8416,53.86,-0.2596,0.0938,0.3534,624.9793,0.119787,-270.392715,-270.386836,-270.385891,-270.422223,21.36,-1312.806558828,-1321.5603093781,-1329.265492389,-1222.82051321 +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_109123,OCC1=CCC(=O)C1O,3.03357,1.18055,0.8933,1.3727,70.5,-0.2546,-0.0313,0.2233,1255.4081,0.134619,-458.980969,-458.972093,-458.971149,-459.01488,32.556,-1697.0453797441,-1706.584771562,-1716.0676875701,-1581.928853694 +gdb_1734,CC1(CC#C)CN1,5.18147,1.77074,1.6107,1.8187,66.0,-0.2432,0.0542,0.2975,819.9171,0.13536,-288.584029,-288.57636,-288.575416,-288.61556,28.503,-1516.738826211,-1526.1470686481,-1535.038243669,-1412.1575487621 +gdb_9489,CC1NCC1(N)C#N,2.96804,1.68511,1.52089,3.7435,68.98,-0.2473,0.0253,0.2726,927.0374,0.142899,-360.026896,-360.018595,-360.017651,-360.059276,30.795,-1593.242840964,-1603.142422948,-1612.625966465,-1479.450986413 +gdb_91988,NC1CN2CC2C1C#N,2.7208,1.53288,1.23547,3.3463,75.18,-0.2372,0.0281,0.2653,1045.408,0.150582,-398.114932,-398.107034,-398.10609,-398.147184,30.676,-1744.63817234,-1755.679820704,-1765.755732717,-1621.638878232 +gdb_59672,CC(O)C1CCC11CO1,2.43743,1.37604,0.97957,2.0158,78.59,-0.2524,0.0645,0.317,1258.1971,0.180906,-424.196013,-424.186544,-424.1856,-424.23026,35.665,-1967.9780380751,-1980.7001555411,-1992.555055569,-1826.586455177 +gdb_24951,C1C=Cc2c1[nH]c(=O)[nH]2,5.02343,1.27359,1.02243,3.6343,74.55,-0.1748,-0.0114,0.1634,1089.4807,0.115173,-416.870458,-416.863227,-416.862283,-416.902145,27.938,-1603.842095483,-1612.636634118,-1620.933558116,-1500.5967846951 +gdb_85769,CC1CN(C(C)=N)C1=O,2.93785,1.23044,0.92507,0.9421,80.58,-0.2482,-0.0129,0.2352,1292.5632,0.158698,-419.253264,-419.243719,-419.242775,-419.288198,33.99,-1843.371065909,-1854.267759694,-1864.936667712,-1715.4213533001 +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_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_39440,C1C2OCOC3CCC123,2.47245,2.00224,1.36386,1.8715,74.51,-0.249,0.0807,0.3297,978.4568,0.161459,-422.996682,-422.989567,-422.988623,-423.027968,29.106,-1843.2386615101,-1855.6608296741,-1866.329737692,-1713.359986235 +gdb_74090,CC12NC1C(=O)C=C2N,2.65232,1.57591,1.1354,6.1011,77.35,-0.2155,-0.0238,0.1917,1080.1778,0.136759,-418.019691,-418.011465,-418.010521,-418.051977,32.1,-1697.1445261661,-1707.091798834,-1716.574714842,-1580.904131497 +gdb_107796,CCC12OC3C(C13)C2C,2.53714,1.63323,1.29537,1.4907,81.1,-0.2263,0.0745,0.3008,1089.0992,0.181667,-387.03603,-387.027423,-387.026479,-387.069014,33.706,-2004.263118491,-2017.526776224,-2029.381676252,-1862.335015398 +gdb_93252,CN1CC(O)CNC1=O,2.86489,1.32084,0.93814,3.619,73.0,-0.2283,0.0545,0.2828,1228.9701,0.160774,-456.388648,-456.379461,-456.378517,-456.422671,33.545,-1791.649891602,-1802.7706061,-1813.439514118,-1662.872494622 +gdb_66423,CC12C3C1C1(C)C2C31C,2.72763,1.53276,1.23504,0.1018,87.61,-0.2105,0.0896,0.3001,1137.112,0.180168,-349.865669,-349.85668,-349.855736,-349.898514,35.12,-2034.0359105051,-2047.0604873091,-2058.915387337,-1892.276607333 +gdb_68475,OC12CC(C1)OCC=C2,2.80984,1.68401,1.28631,1.8955,75.94,-0.2398,0.0062,0.246,1014.8,0.160144,-423.004992,-422.997344,-422.996399,-423.0365,31.419,-1848.4532613001,-1860.540967167,-1871.209247676,-1718.713893023 +gdb_58527,CC(O)C1(C)CC=CC1,2.73524,1.22976,1.10228,1.3554,85.52,-0.2356,0.0303,0.2659,1242.8755,0.205058,-388.307498,-388.29782,-388.296875,-388.341363,37.783,-2174.2691117891,-2188.637812871,-2201.6780774,-2019.522882353 +gdb_122914,COCCCC(N)C#N,4.89213,0.5267,0.48935,4.5822,81.16,-0.2627,0.0233,0.286,2203.5022,0.18124,-420.40142,-420.390439,-420.389495,-420.438785,37.761,-1935.997669399,-1947.7703657481,-1959.625265776,-1796.202469397 +gdb_126753,CCn1nc(c(n1)C)C,3.0469,1.13707,0.90338,0.2273,83.76,-0.2327,0.0114,0.2441,1376.8127,0.170659,-399.362297,-399.352367,-399.351423,-399.398309,34.595,-1899.519316211,-1911.0629717751,-1922.324875798,-1765.508494171 +gdb_85440,CC1NC(=O)CC11CC1,2.55035,1.43583,1.08942,3.84,79.23,-0.2358,0.038,0.2737,1168.7202,0.171947,-403.190389,-403.181887,-403.180943,-403.223455,33.232,-1952.520608878,-1964.960974803,-1976.222878826,-1817.02133549 +gdb_115196,COC1OCC(=O)C=C1,4.46117,1.03911,0.87132,3.0709,72.68,-0.2397,-0.0623,0.1773,1291.9712,0.135112,-458.973163,-458.964699,-458.963755,-459.006715,30.733,-1692.1470444901,-1701.944970016,-1711.427886024,-1576.805242709 +gdb_59152,CC(C)C1C2CC(=O)C12,2.70879,1.18638,1.03582,3.2136,83.04,-0.2379,-0.0082,0.2297,1272.1579,0.181351,-387.090028,-387.080868,-387.079924,-387.124224,34.865,-2038.1473494731,-2051.0639947291,-2062.918894757,-1896.9797872881 +gdb_50997,N=COC1(CC1)C1OC1,3.39621,1.05277,0.89573,2.1786,74.48,-0.2519,0.0156,0.2675,1309.131,0.145827,-439.031226,-439.022321,-439.021377,-439.065619,32.422,-1716.311161062,-1726.720907863,-1736.796819876,-1594.7595302171 +gdb_35328,C#CC1CC2(C1)COC2,5.51186,0.84214,0.83483,1.1713,82.1,-0.2468,0.0446,0.2914,1410.4755,0.158314,-385.820788,-385.812136,-385.811191,-385.854876,32.468,-1869.5394462271,-1880.9977605671,-1891.666041076,-1741.6750748421 +gdb_97135,CN=C1OCC2(C)CC12,3.92606,1.10455,1.00077,2.8976,83.52,-0.2369,0.0314,0.2683,1280.1159,0.170938,-403.16133,-403.152389,-403.151445,-403.195005,33.392,-1934.285824847,-1946.450714321,-1957.712618344,-1799.16870444 +gdb_117902,CCCN(C)C(=N)C#N,3.45836,0.8795,0.75092,3.328,84.52,-0.2356,-0.0384,0.1972,1547.5289,0.170038,-399.346209,-399.335635,-399.334691,-399.38269,36.694,-1889.423951419,-1900.5634911871,-1911.82539521,-1755.7074311001 +gdb_66937,CC12C3C(CN13)C21CN1,2.53746,1.94336,1.41139,1.7437,78.94,-0.2349,0.0722,0.3071,979.7755,0.16028,-381.976482,-381.968896,-381.967952,-382.008091,30.51,-1806.363722634,-1818.490334059,-1829.159242077,-1676.583566272 +gdb_27269,c1c2c(c([nH]1)O)CCC2,3.10865,1.49033,1.03351,0.7142,78.92,-0.1749,0.0576,0.2325,1131.125,0.150411,-401.991756,-401.983858,-401.982914,-402.023841,30.902,-1828.2192335951,-1839.2615094681,-1849.337421481,-1705.47533565 +gdb_109288,C1C=C(CC(=O)N1)CO,3.43398,1.04402,0.81257,3.449,75.46,-0.2374,0.0208,0.2582,1359.4884,0.148347,-439.127432,-439.118465,-439.117521,-439.161951,32.333,-1776.681291916,-1787.052133159,-1797.128045172,-1655.208727205 +gdb_48154,C1C(CO1)NC(=N)C=O,5.2263,0.73688,0.70147,2.4943,72.9,-0.2452,-0.0762,0.169,1567.634,0.135104,-455.123642,-455.114506,-455.113562,-455.15993,31.48,-1625.698861462,-1635.074473431,-1644.557389439,-1511.713734139 +gdb_46834,O=C1OCC2OC12C#C,2.79469,1.66886,1.19209,4.2641,64.98,-0.2666,-0.03,0.2366,985.8436,0.08809,-456.537795,-456.530421,-456.529477,-456.569737,27.563,-1419.6349460061,-1426.5626453661,-1433.673577354,-1330.024778279 +gdb_23305,NC1=CC(=NO)C2CC12,2.94564,1.30852,0.96447,3.4439,83.23,-0.1864,-0.0041,0.1823,1195.2273,0.137228,-417.973774,-417.965751,-417.964807,-418.00594,31.94,-1668.331195413,-1678.405852408,-1687.888768416,-1552.015499664 +gdb_107519,CNC12CC1NC2C#N,2.09183,1.60164,1.09826,4.769,76.85,-0.229,0.0152,0.2442,1145.6024,0.14821,-398.076753,-398.068031,-398.067087,-398.110354,32.44,-1720.680506229,-1731.2050871771,-1741.28099919,-1598.527721762 +gdb_15841,COCC(O)C1CO1,4.02225,1.15585,1.00183,1.138,64.83,-0.2602,0.0799,0.3401,1202.2153,0.152106,-422.035392,-422.026542,-422.025598,-422.069377,31.239,-1634.7017330851,-1645.145365372,-1655.221904894,-1515.387799334 +gdb_5262,COCc1c[nH]cn1,7.15847,1.12975,0.98787,2.3765,67.24,-0.2162,0.0373,0.2534,1155.4195,0.131692,-379.945427,-379.937601,-379.936657,-379.978669,27.42,-1554.3912487381,-1563.700344753,-1572.590892265,-1447.877871078 +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_53583,CC#CCC1OC1(C)C,4.55692,0.64861,0.61383,1.6155,89.09,-0.2418,0.059,0.3008,1918.161,0.178393,-387.06133,-387.050195,-387.049251,-387.099665,38.689,-2020.139096191,-2031.816411172,-2043.6713112,-1881.5687937571 +gdb_32916,CCNc1ccc(o1)C,3.96179,0.8908,0.74678,1.1996,86.12,-0.1721,0.0418,0.2139,1572.5826,0.170566,-403.184093,-403.174479,-403.173534,-403.219561,34.75,-1948.5698122141,-1960.3123881311,-1971.573664645,-1814.577815444 +gdb_132794,c1c(c(c(cn1)F)N)O,2.35421,1.82315,1.02826,3.0103,68.5,-0.2172,-0.0032,0.2141,1047.0732,0.101861,-478.026166,-478.018576,-478.017632,-478.057864,29.505,-1468.31458419,-1475.994666841,-1483.698594834,-1371.592856966 +gdb_132670,c1cc(c(cc1F)O)F,3.19161,1.28215,0.91469,1.3146,64.09,-0.2288,-0.0114,0.2175,1118.9355,0.088642,-505.878995,-505.871983,-505.871039,-505.910404,27.458,-1440.2787370881,-1447.433594706,-1454.544526694,-1350.5085545661 +gdb_11097,O=CC1CC(O1)C#C,7.96108,1.08438,1.02028,1.732,64.5,-0.2519,-0.0372,0.2146,1093.1876,0.104481,-382.485567,-382.477642,-382.476697,-382.519007,27.569,-1427.0426897511,-1434.5131843961,-1442.217112389,-1334.3847108111 +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_35750,N#CC1OCC2(CC2)O1,2.85769,1.46139,1.21195,3.7154,68.27,-0.2721,0.0137,0.2858,1046.0393,0.124268,-437.87115,-437.863238,-437.862294,-437.90433,29.166,-1616.204650292,-1625.460408042,-1634.350328045,-1507.262812802 +gdb_67461,CC12C3CC1CCOC23,2.47279,1.6684,1.55747,1.4768,81.28,-0.2213,0.0832,0.3044,1017.6089,0.184962,-387.068044,-387.060338,-387.059394,-387.099752,31.348,-2024.3521916171,-2038.1812349591,-2050.036134987,-1881.6233870401 +gdb_34673,N#CC1C(C#N)C1C#N,1.73233,1.73191,1.28805,7.6956,68.06,-0.3311,-0.0453,0.2858,1024.2982,0.077584,-394.541069,-394.532981,-394.532037,-394.574379,28.009,-1385.561834815,-1391.152940005,-1397.670875988,-1303.339330545 +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_129785,c1nc2c([nH]nc2o1)N,3.57297,1.68232,1.14611,3.1732,66.43,-0.2066,-0.0075,0.1991,962.1293,0.093174,-448.936557,-448.92979,-448.928846,-448.967599,25.874,-1348.111470186,-1355.418812491,-1362.529744479,-1257.216164027 +gdb_28812,Cc1ccnc(=O)nc1,3.07094,1.47837,1.16382,6.1485,75.67,-0.2517,-0.0881,0.1637,1054.8384,0.11341,-416.847338,-416.839742,-416.838797,-416.8795,28.212,-1589.334087403,-1597.8995852531,-1606.1958817421,-1486.38684339 +gdb_42247,N=C(C#N)N1CC1C#N,2.15848,1.60098,1.13481,6.5369,70.09,-0.2924,-0.0703,0.2221,1057.8975,0.089015,-411.768405,-411.760195,-411.759251,-411.801973,28.698,-1379.270429581,-1385.672903908,-1392.783835896,-1290.216234828 +gdb_113698,CC(C)(C)N1CC1CO,2.38144,1.22739,1.105,1.2219,86.22,-0.2098,0.05,0.2598,1286.7684,0.214618,-405.509044,-405.498277,-405.497332,-405.543878,41.059,-2151.7942494451,-2166.367518461,-2180.000778995,-1990.662488425 +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_41419,C1OC23CCC4C2N4C13,3.25351,1.94897,1.544,1.5069,73.19,-0.2267,0.0677,0.2944,888.5667,0.150515,-401.876683,-401.870373,-401.869429,-401.906956,26.826,-1756.0098904381,-1768.0486506031,-1778.124562616,-1632.128946185 +gdb_63055,CC1(O)C2CC3OC1C23,2.86106,1.6323,1.6167,0.3845,73.83,-0.231,0.0669,0.298,949.6703,0.159203,-422.976519,-422.968923,-422.967979,-423.007941,31.126,-1830.5861975431,-1842.7065338781,-1853.375441896,-1700.792863492 +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_79406,CC1N2C3CC2(C)C13O,2.39955,1.56793,1.47065,1.5156,79.67,-0.2372,0.0716,0.3088,1056.3874,0.169405,-403.067444,-403.058657,-403.057713,-403.100071,34.325,-1875.3715148731,-1887.633040733,-1898.894944756,-1739.5967650341 +gdb_84324,CC1C=CC(=O)CC1=O,2.5706,1.43158,1.06384,3.9027,76.69,-0.2476,-0.0627,0.185,1138.7236,0.135554,-421.883881,-421.875555,-421.874611,-421.917241,30.94,-1772.797638715,-1782.6827879921,-1792.1657040001,-1657.591378878 +gdb_123827,C1COCc2c1[nH]nn2,3.59575,1.54729,1.1233,4.4731,70.06,-0.2452,-0.0016,0.2436,1023.6576,0.128428,-434.069578,-434.062856,-434.061912,-434.100764,26.212,-1579.8448963051,-1589.8467622561,-1598.7366822591,-1469.2916157031 +gdb_54479,CC(=O)C12CN1C=NC2,3.21684,1.45007,1.15716,3.1615,72.65,-0.2506,-0.0303,0.2204,1065.7285,0.13595,-418.00909,-418.001047,-418.000103,-418.042038,30.082,-1690.4923032571,-1700.5544100721,-1710.03732608,-1574.667319546 +gdb_17318,CC1C2N3CC3C12O,2.63457,2.4844,1.67226,2.7803,67.62,-0.2185,0.0657,0.2843,834.0248,0.141434,-363.756047,-363.748594,-363.747649,-363.787247,29.194,-1584.157765662,-1594.5901027871,-1604.073018795,-1469.985640657 +gdb_84655,CC1C=CC2CC2C1O,2.75511,1.54253,1.21478,1.4978,83.32,-0.2388,0.0092,0.248,1106.8839,0.183878,-387.08916,-387.080841,-387.079897,-387.121529,33.666,-2037.6026716611,-2051.0470519861,-2062.901952014,-1895.2886505331 +gdb_84147,CC1N=C(C)OC1C=O,2.28615,1.54362,1.10462,2.1856,73.79,-0.2451,-0.0323,0.2128,1151.8182,0.146001,-439.120106,-439.110995,-439.110051,-439.154718,32.488,-1772.0841609821,-1782.364640929,-1792.440552942,-1650.669954608 +gdb_16655,OC1CC2NC2C1=O,3.25508,2.20211,1.50881,3.7365,60.7,-0.2416,-0.0311,0.2105,821.0519,0.11978,-399.789718,-399.782839,-399.781895,-399.820942,26.247,-1468.953388352,-1477.9681826461,-1486.265734153,-1367.911261663 +gdb_118082,OCCC(O)C(O)CO,3.73906,0.69003,0.60681,2.1315,71.75,-0.2569,0.0592,0.3161,1807.7637,0.179504,-498.479392,-498.468127,-498.467183,-498.516323,39.92,-1872.4492054601,-1884.043061744,-1895.897961772,-1732.229809374 +gdb_104418,COC1(C)OCCC1O,2.01651,1.6097,1.32872,1.3399,74.03,-0.251,0.0842,0.3352,1118.3816,0.181279,-461.371406,-461.361651,-461.360707,-461.405946,36.122,-1941.3628713491,-1953.904893732,-1965.75979376,-1799.899124916 +gdb_98942,NCC(=O)OC(=N)C#C,3.27579,0.97723,0.83741,2.2691,70.41,-0.2542,-0.0531,0.2011,1366.7261,0.110037,-453.928316,-453.918572,-453.917628,-453.964428,33.309,-1503.472658442,-1510.689639451,-1518.986563449,-1402.748051307 +gdb_44070,O=C1CC23COC2C1N3,3.3656,1.53982,1.41672,3.6282,69.75,-0.2409,-0.0193,0.2216,939.1199,0.124771,-437.756565,-437.749875,-437.748931,-437.787466,27.399,-1544.3015315271,-1554.324105275,-1563.2140252781,-1433.9296010261 +gdb_96383,OC1COCCC11CN1,2.41596,1.60455,1.2792,0.4947,74.26,-0.2442,0.0725,0.3167,1066.0023,0.173092,-440.261273,-440.253209,-440.252265,-440.293545,32.157,-1860.3251040711,-1873.0396914291,-1884.301595452,-1724.071564865 +gdb_66166,CC1(COC1)NCC=O,3.90429,0.86036,0.82839,1.8428,75.38,-0.2388,-0.0276,0.2112,1432.7406,0.168748,-440.254504,-440.244828,-440.243884,-440.290119,34.687,-1856.07749565,-1867.7805385,-1879.042442523,-1721.921719031 +gdb_10832,CC1CNC(=O)OC1,4.80337,1.49795,1.19897,5.384,64.82,-0.2497,0.0564,0.306,992.9949,0.144031,-401.055753,-401.048042,-401.047098,-401.087968,28.317,-1635.550125253,-1645.819937547,-1655.303481064,-1521.758898211 +gdb_14691,COCC#CCC#C,8.20767,0.63366,0.61449,1.0989,76.37,-0.2501,0.0303,0.2804,1795.6702,0.126867,-346.519817,-346.510201,-346.509257,-346.55619,32.226,-1584.86810585,-1593.055215773,-1601.945763285,-1480.935672707 +gdb_104162,CC1CCC(C)(CO)O1,2.31136,1.29464,1.096,2.6885,81.5,-0.2431,0.0764,0.3195,1268.4523,0.205187,-425.44887,-425.439111,-425.438167,-425.483345,37.487,-2126.3054613741,-2140.6227067181,-2153.6635987561,-1971.6859887561 +gdb_30188,OC1CC2=C(C1)N=CN2,3.73527,1.34737,1.13497,3.6381,74.24,-0.2132,0.0267,0.2399,1071.2102,0.139604,-418.046908,-418.039696,-418.038751,-418.078572,28.58,-1714.223438619,-1724.8070054131,-1734.289293912,-1597.5927333521 +gdb_60811,CC(N(C)C=O)C(C)=O,2.53189,1.10679,0.94382,1.3603,77.09,-0.241,-0.0304,0.2105,1322.0927,0.167431,-440.331515,-440.320693,-440.319749,-440.368289,37.348,-1904.4025912491,-1915.386508785,-1926.648412808,-1770.974097561 +gdb_121996,OCCCC(O)CC=O,5.4765,0.50045,0.47853,4.0676,76.96,-0.2439,-0.0209,0.223,2229.2223,0.178789,-461.363128,-461.351904,-461.35096,-461.401118,38.452,-1936.1683518471,-1947.788563509,-1959.643463537,-1796.8695114641 +gdb_110598,CC12CC1C1C(CO)C21,3.58042,1.01287,0.99034,1.1722,82.73,-0.2036,0.0768,0.2804,1319.4297,0.181666,-387.004724,-386.995797,-386.994852,-387.038303,34.817,-1984.6183217371,-1997.6811765901,-2009.535449109,-1843.0635864991 +gdb_38919,C1C2NC3COC=NC123,3.25875,1.77591,1.28222,1.7768,73.7,-0.2098,0.0095,0.2193,957.3113,0.139158,-417.963915,-417.957216,-417.956272,-417.994798,27.27,-1662.144584182,-1673.0500630931,-1682.532979101,-1545.023794386 +gdb_66245,CC1(COCO1)C1CO1,2.64645,1.41063,1.2425,2.2028,70.29,-0.2519,0.083,0.3349,1094.5281,0.158746,-460.136512,-460.127954,-460.12701,-460.17013,31.777,-1794.3073922171,-1805.823437385,-1816.492345403,-1665.636044258 +gdb_93042,CC1CC=CC2CCC12,2.34017,1.68612,1.16527,0.2454,90.38,-0.2332,0.0314,0.2647,1158.8434,0.208385,-351.169475,-351.161209,-351.160265,-351.201914,33.466,-2224.334289845,-2239.5896611441,-2252.630553182,-2068.949256247 +gdb_129411,NC(=N)NC1=CN=NO1,5.58959,0.80643,0.70579,0.9308,75.95,-0.2308,-0.0721,0.1587,1468.001,0.100309,-466.204795,-466.195843,-466.194899,-466.23909,31.928,-1367.48643807,-1374.310598445,-1382.014526438,-1271.638830883 +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_133156,Cc1c(cnnc1O)F,2.35643,1.82683,1.03561,2.4119,67.3,-0.244,-0.0451,0.1989,1048.5492,0.100648,-478.005366,-477.997721,-477.996777,-478.037751,28.298,-1455.26239699,-1462.907966646,-1470.611894639,-1358.971768449 +gdb_68924,CC12CC1(O)CCCC2,2.24548,1.6655,1.19342,1.2596,85.12,-0.2429,0.082,0.3249,1153.5234,0.206684,-388.301568,-388.292596,-388.291652,-388.334387,36.241,-2170.547983419,-2185.3597058551,-2198.400597893,-2015.145379569 +gdb_18174,C#CC1=CCC2OC12,4.97666,1.60541,1.30748,1.8753,72.15,-0.233,-0.032,0.201,903.7179,0.106881,-345.36078,-345.35411,-345.353166,-345.391465,25.889,-1485.413576931,-1493.6722228801,-1501.376778382,-1391.282834368 +gdb_83133,CC1C2COC(=N)C12C,1.99587,1.79983,1.45446,2.9581,80.22,-0.2495,0.0297,0.2792,1054.5839,0.171571,-403.169306,-403.16056,-403.159616,-403.202264,33.412,-1939.2908366311,-1951.57809036,-1962.8399943831,-1803.7237922711 +gdb_55964,CC(=N)OC1CCC1=O,3.2363,1.09213,0.88842,4.0455,74.39,-0.2443,-0.0405,0.2037,1329.6815,0.14531,-439.097903,-439.08858,-439.087636,-439.133313,33.136,-1758.151578655,-1768.299026694,-1778.374938707,-1637.238124463 +gdb_115113,CCC1OC=NCC=C1,3.13114,1.20482,0.94663,2.1578,81.64,-0.2354,-0.0027,0.2328,1290.1149,0.1714,-403.153371,-403.144458,-403.143514,-403.187518,33.021,-1929.291480716,-1941.473940442,-1952.735844465,-1794.470544557 +gdb_51144,N=COC12CC1NC2=N,3.12928,1.26436,0.99735,4.3438,73.86,-0.2464,0.0031,0.2495,1171.7413,0.124315,-434.017193,-434.009028,-434.008084,-434.050794,30.067,-1546.9728373401,-1556.069207804,-1564.959127807,-1437.934990973 +gdb_110183,CCC1C(NC1=O)C=O,2.69692,1.12552,0.89062,3.7567,74.16,-0.2537,-0.0396,0.214,1326.211,0.145947,-439.119751,-439.110364,-439.109419,-439.154664,33.119,-1771.8613952871,-1781.9686827501,-1792.0439672541,-1650.6360691221 +gdb_108452,OCC12CCC1OC2=N,2.39435,1.67027,1.21758,2.8249,72.67,-0.2598,0.0186,0.2784,1058.4584,0.14857,-439.066876,-439.058807,-439.057862,-439.099596,30.821,-1738.6818569121,-1749.616201237,-1759.691485741,-1616.0804035101 +gdb_126973,CCNc1c(non1)N,3.33928,1.03624,0.80097,4.9807,72.39,-0.2249,-0.0124,0.2125,1401.225,0.136536,-451.285875,-451.277007,-451.276063,-451.320021,32.265,-1566.62641922,-1576.169576092,-1585.6524921001,-1450.936977453 +gdb_80405,CC1C2OC(C)(C)OC12,2.95677,1.43404,1.27482,0.8601,78.01,-0.2403,0.0829,0.3232,1112.4436,0.180431,-424.222252,-424.212978,-424.212033,-424.255944,35.397,-1984.4432467261,-1997.2877284471,-2009.142000966,-1842.703396333 +gdb_108489,OCC12OCC1CC2O,2.25773,1.59658,1.29575,3.3645,70.4,-0.2439,0.0445,0.2884,1067.0965,0.159146,-460.120649,-460.112086,-460.111142,-460.154217,32.553,-1784.3532169501,-1795.866124573,-1806.535032591,-1655.6504935411 +gdb_112490,CCC1CC(C#N)C1=O,3.44048,0.97234,0.85414,5.2808,78.16,-0.2633,-0.0446,0.2187,1384.6357,0.146511,-401.977134,-401.967923,-401.966979,-402.011926,32.957,-1819.043796997,-1829.2621535531,-1839.338065566,-1697.9985659151 +gdb_44041,O=C1OC23CC4C2CC134,3.39241,1.78421,1.53446,4.1048,69.55,-0.2571,-0.0149,0.2422,870.189,0.113025,-420.501843,-420.495602,-420.494658,-420.532284,25.525,-1533.4079752871,-1542.8243753411,-1551.121299339,-1429.740978451 +gdb_51060,O=CNC12C3C4C1N4C23,4.3549,1.3033,1.22374,2.5967,68.67,-0.2214,0.0113,0.2327,1009.3692,0.112687,-416.696503,-416.689431,-416.688487,-416.7288,26.829,-1494.683767388,-1503.578079954,-1511.875003952,-1391.82123709 +gdb_64182,CC1(O)COC1(C)C#C,2.18645,1.54034,1.36065,0.6673,77.17,-0.2586,0.0205,0.2792,1081.2454,0.155287,-422.979024,-422.96931,-422.968366,-423.012782,37.111,-1832.158107588,-1842.9493798611,-1853.618287879,-1703.8306345611 +gdb_73432,CC12OCC3C4C1C2N34,3.05455,2.00537,1.4855,0.8939,74.01,-0.2133,0.0605,0.2738,912.6306,0.148912,-401.869586,-401.862617,-401.861673,-401.900583,28.506,-1751.5564590651,-1763.181690799,-1773.257602812,-1628.129831328 +gdb_117619,OCCC(O)(C#C)C#N,2.19108,1.10818,0.91673,3.6893,71.38,-0.2751,-0.0149,0.2601,1316.1013,0.119923,-437.83836,-437.827852,-437.826908,-437.87423,36.4,-1595.6286301821,-1603.255374568,-1612.145294571,-1488.3747919021 +gdb_77768,OC1C2C(=O)C1C21CC1,2.78009,1.54344,1.15383,3.9453,73.65,-0.2391,0.0151,0.2542,1068.2104,0.135024,-421.764594,-421.756765,-421.755821,-421.796664,30.768,-1697.943972632,-1708.140993882,-1717.6239098901,-1581.928226185 +gdb_40792,C1OC1C1OCC2CC12,3.78779,1.17203,1.00174,1.4414,75.24,-0.2552,0.0819,0.3372,1208.4934,0.160376,-422.991134,-422.983409,-422.982465,-423.023884,29.761,-1839.757241578,-1851.796629252,-1862.46553727,-1710.797239479 +gdb_59443,CC(C)N1CC1C(N)=O,2.66737,1.14005,1.00758,2.6743,80.92,-0.2235,0.0151,0.2386,1306.0433,0.180911,-420.420072,-420.40974,-420.408796,-420.455435,37.833,-1947.7019672671,-1959.8819169571,-1971.736816985,-1806.6504942471 +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_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_91544,CC1OC2CC12C1CO1,2.66963,1.37797,1.15603,2.4391,75.32,-0.2336,0.0702,0.3037,1136.3296,0.158041,-422.959573,-422.951153,-422.950209,-422.992868,31.928,-1819.952430029,-1831.555698948,-1842.224606966,-1691.334420335 +gdb_109033,OCC1=CC2OC2C1=O,2.90629,1.36928,0.99781,2.6051,67.29,-0.2457,-0.0684,0.1773,1134.5901,0.111765,-457.751875,-457.743861,-457.742917,-457.784885,29.194,-1553.6294528121,-1561.9326519001,-1570.229575898,-1451.318502925 +gdb_43358,O=C1C=CC2CCOC12,2.79195,1.768,1.27707,4.5776,73.48,-0.2271,-0.0541,0.1729,985.4334,0.138555,-421.862061,-421.85498,-421.854035,-421.894096,27.371,-1759.1053923351,-1769.7717903171,-1779.254078816,-1643.0676830731 +gdb_110736,CCC1C2CC(=O)C12C,2.47789,1.22552,1.06064,3.1557,83.92,-0.2344,-0.0051,0.2293,1278.4321,0.181101,-387.095237,-387.085712,-387.084768,-387.129741,35.403,-2041.4160438541,-2054.1036483251,-2065.958548353,-1900.4417544411 +gdb_52372,C#CC(=O)CNCC=O,5.30583,0.63062,0.60768,4.6652,74.27,-0.2439,-0.07,0.1739,1760.1275,0.120211,-437.851681,-437.841681,-437.840736,-437.888497,33.746,-1603.987677571,-1611.933196529,-1620.822489023,-1497.327462805 +gdb_66439,CC12C3C4C(C14O)C23O,2.57398,1.72095,1.36202,1.1406,72.13,-0.2158,0.0669,0.2827,988.4613,0.133232,-421.70868,-421.700437,-421.699493,-421.740806,32.544,-1662.8574344061,-1672.7946669301,-1682.2775829381,-1546.8768284631 +gdb_67929,CC12CC(=O)C1N2C=O,2.67143,1.34721,1.00275,4.6446,72.63,-0.2469,-0.0306,0.2163,1163.1272,0.121992,-437.877093,-437.86868,-437.867736,-437.910359,30.801,-1619.9339362791,-1628.87531202,-1637.765232023,-1511.0460645631 +gdb_119287,CCNC1(COC1)C#N,2.19587,1.22316,0.91845,3.4055,76.38,-0.2495,0.018,0.2674,1336.8931,0.158574,-419.18274,-419.17317,-419.172226,-419.218085,33.894,-1799.1166211931,-1809.9976272531,-1820.666535271,-1671.424814783 +gdb_32382,CNc1c[nH]c(n1)C#C,6.2927,0.8894,0.78645,2.8892,86.52,-0.1835,-0.0101,0.1733,1412.6257,0.124731,-396.93106,-396.922351,-396.921407,-396.964404,32.288,-1629.599457406,-1638.355090483,-1647.245010486,-1520.656364898 +gdb_107657,CCC12CC1CCCO2,2.97537,1.2764,1.06448,1.199,85.17,-0.2211,0.0807,0.3018,1256.8748,0.207026,-388.290641,-388.281777,-388.280833,-388.32391,34.966,-2163.6911925761,-2178.5706859841,-2191.611578022,-2008.5709677761 +gdb_16103,N#CC12NC1CC=C2,4.62204,1.73554,1.48687,3.5915,67.76,-0.2575,-0.0171,0.2405,837.7075,0.109166,-341.578936,-341.572542,-341.571598,-341.609351,24.739,-1461.433320496,-1469.86453142,-1477.569086922,-1366.772960337 +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_54321,NC(=O)C1(CO1)C1CO1,2.7718,1.43915,1.06333,1.923,64.43,-0.2521,0.0086,0.2607,1104.0633,0.123015,-475.005561,-474.99697,-474.996026,-475.03929,31.449,-1563.8729097281,-1572.701961358,-1581.591881361,-1455.019551007 +gdb_123747,c1nncn1C2CCC2,5.00158,0.99648,0.95721,6.2623,76.68,-0.2468,0.018,0.2648,1263.6678,0.150669,-398.131635,-398.124129,-398.123185,-398.164639,28.173,-1755.1194551671,-1766.407087059,-1776.482999072,-1632.5920478271 +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_66528,CC12C3C1N1C3C21C#C,2.91783,1.68845,1.26224,2.2526,80.12,-0.2137,0.0159,0.2297,1003.4557,0.122379,-363.459101,-363.451422,-363.450478,-363.490962,30.17,-1630.991899877,-1640.395122242,-1649.285042245,-1521.7344253601 +gdb_68702,CC12CC1(C#C)C(=O)O2,2.10558,1.75895,1.18124,4.3218,73.48,-0.2559,-0.0057,0.2501,1059.9101,0.110084,-420.598605,-420.590259,-420.589315,-420.631434,31.279,-1594.1270011451,-1602.2224947541,-1610.519418752,-1491.9584958011 +gdb_48616,O=CC12CC(C1)NC2=O,2.64302,1.66861,1.23298,4.4475,69.19,-0.2496,-0.0353,0.2143,1001.9745,0.125103,-437.90058,-437.89308,-437.892136,-437.932946,28.538,-1634.6722401621,-1644.1865316201,-1653.076451623,-1525.2196103461 +gdb_48388,O=CC1(CC2CC12)C#C,2.29506,1.65701,1.19842,2.3863,78.8,-0.243,-0.0295,0.2135,1067.5964,0.133987,-384.63087,-384.62245,-384.621506,-384.66389,31.964,-1750.7068118791,-1760.5336028191,-1770.016518827,-1635.543222654 +gdb_72660,CC12COCC1(O)CO2,2.06362,1.88987,1.5772,2.1496,70.22,-0.2465,0.0533,0.2998,979.1649,0.158388,-460.149312,-460.140728,-460.139783,-460.182055,32.806,-1802.3395074171,-1813.8392373511,-1824.50751786,-1673.1190890831 +gdb_9920,C1CC1(CCCO)O,4.89398,0.86253,0.8251,1.7889,71.68,-0.253,0.0745,0.3275,1433.2885,0.175151,-386.118906,-386.10943,-386.108486,-386.153483,34.498,-1823.44075256,-1835.26929721,-1846.531828742,-1691.383366037 +gdb_50845,N=C(CC1CO1)NC=O,3.61744,0.95298,0.78657,4.8306,71.64,-0.2494,-0.0201,0.2293,1403.1915,0.136211,-455.154461,-455.145722,-455.144778,-455.188728,31.206,-1645.0380613331,-1654.662794375,-1664.145710383,-1529.7847383211 +gdb_23669,c1c(cncc1F)F,3.87109,1.78643,1.22234,1.0083,55.31,-0.261,-0.0399,0.2211,846.3857,0.07252,-446.700606,-446.694853,-446.693908,-446.730653,21.873,-1220.257766454,-1226.4249249061,-1232.349864884,-1145.3934327181 +gdb_86034,CC1CC(O)(CC#N)C1,3.60799,0.92263,0.87749,3.3373,79.63,-0.2735,0.0243,0.2977,1404.4006,0.16953,-403.162567,-403.153057,-403.152113,-403.19709,35.648,-1935.0620534801,-1946.869890333,-1958.131794356,-1800.477060705 +gdb_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_28956,c1cn(c(n1)O)CC=O,3.31779,1.12317,0.89491,0.9214,67.58,-0.2146,-0.0426,0.172,1232.2674,0.112504,-453.985965,-453.977687,-453.976743,-454.020266,29.429,-1539.647924783,-1547.784833986,-1556.081757984,-1437.786898849 +gdb_91752,OC1CC2OC1CC=C2,2.26567,1.97853,1.67544,1.3078,74.12,-0.2427,0.0088,0.2515,926.3021,0.162598,-423.038775,-423.031713,-423.030769,-423.069926,29.474,-1869.652397847,-1882.1078239881,-1892.776732006,-1739.6890088571 +gdb_16210,C1COC2(C1=O)CC2,3.05394,2.33807,1.52706,1.867,65.72,-0.2377,-0.0225,0.2152,838.5443,0.130588,-383.751312,-383.744266,-383.743322,-383.782621,26.863,-1593.457449042,-1603.256629586,-1612.147177098,-1486.091286651 +gdb_47505,O=C1CNCC2(CO2)C1,2.7929,1.39317,1.05265,2.6688,71.69,-0.2364,-0.0194,0.2169,1139.0627,0.148206,-439.077946,-439.070016,-439.069072,-439.110928,30.535,-1745.628381542,-1756.649949618,-1766.725861631,-1623.191335498 +gdb_109285,COC1=NCCC(=O)N1,3.41726,1.19222,0.91214,2.4403,71.67,-0.2471,-0.0044,0.2426,1248.1861,0.137487,-455.205182,-455.196816,-455.195872,-455.238446,30.614,-1676.865945322,-1686.7247392211,-1696.207655229,-1560.983230783 +gdb_3022,OCC(O)C1CN1,6.31421,1.5982,1.46349,2.5245,56.7,-0.2379,0.0574,0.2953,848.1959,0.137029,-362.873906,-362.866319,-362.865375,-362.905573,27.529,-1425.287547078,-1434.745990235,-1443.637165256,-1320.279563509 +gdb_29187,Cc1cc(=O)occ1O,3.10757,1.37919,0.96087,4.9549,72.6,-0.2179,-0.0521,0.1658,1147.7516,0.112037,-457.824098,-457.816051,-457.815106,-457.856578,30.301,-1598.9500353191,-1607.2325266101,-1615.5288230991,-1496.3065056621 +gdb_96904,CN=C1CC2(CN12)C#N,4.619,0.98674,0.89973,4.4598,79.29,-0.2604,-0.0226,0.2378,1289.8022,0.12374,-396.894227,-396.885884,-396.88494,-396.927365,30.545,-1606.486418409,-1615.47171978,-1624.361639783,-1497.414059047 +gdb_79298,CC1C2C3CC1C23C#C,3.7454,1.21976,1.1232,0.8534,88.72,-0.2224,0.0389,0.2613,1161.2515,0.159132,-348.67917,-348.671102,-348.670158,-348.711419,32.271,-1917.348729428,-1929.1741365331,-1939.843044551,-1788.586392664 +gdb_30133,CC1CN1C1=COC=N1,3.69333,1.19092,1.11711,1.3827,74.5,-0.2106,0.0045,0.215,1136.0014,0.136906,-418.006884,-417.999,-417.998056,-418.040518,29.299,-1689.1080184031,-1699.2698991491,-1708.752815157,-1573.7135058661 +gdb_122254,COCCC1(CN1)C#C,2.48709,1.05636,0.90848,2.1309,82.36,-0.2391,0.0459,0.285,1395.9452,0.168712,-403.073333,-403.063301,-403.062357,-403.108972,36.332,-1879.0669153741,-1890.5471925291,-1901.809096552,-1745.1822226431 +gdb_61938,CC(CC#C)OCC#N,2.13281,1.13295,0.83428,3.1968,77.96,-0.2668,0.012,0.2788,1393.4076,0.144258,-401.918814,-401.908583,-401.907639,-401.955247,35.956,-1782.4474721171,-1792.0257694931,-1802.101681506,-1662.431983304 +gdb_117974,CC(C)(C)C(O)CCO,2.68144,0.84543,0.7699,0.2799,85.13,-0.2567,0.0665,0.3231,1642.0427,0.225325,-426.6288,-426.616903,-426.615959,-426.665699,43.832,-2238.8705358301,-2253.62327242,-2267.850156468,-2072.4011832561 +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_125594,Cc1nc(c(=O)[nH]n1)N,3.2236,1.45097,1.00682,1.6173,73.25,-0.2232,-0.0418,0.1813,1117.8986,0.114444,-450.188098,-450.179994,-450.17905,-450.220584,30.309,-1505.613091641,-1513.858559901,-1522.155483899,-1402.252946706 +gdb_54627,NC(=O)C1=CC2CC1C2,3.68591,1.21506,1.0621,3.7048,79.25,-0.2336,-0.0297,0.2039,1160.2454,0.149665,-401.953757,-401.946014,-401.94507,-401.986301,30.462,-1804.374519104,-1815.514058872,-1825.589970885,-1681.91864779 +gdb_111617,OCC1C2C3NC3CN12,2.92813,1.36062,1.30138,2.6126,74.64,-0.2183,0.0649,0.2832,1068.9993,0.161413,-419.137031,-419.129205,-419.128261,-419.169701,30.641,-1770.433812312,-1782.4091940681,-1793.078102086,-1641.063419327 +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_47206,O=C1NCC=CC11CN1,2.69401,1.7415,1.15665,3.6193,76.38,-0.2385,0.0061,0.2446,1043.3428,0.138991,-418.030903,-418.02335,-418.022406,-418.06306,29.233,-1704.1801570741,-1714.5497432991,-1724.032659307,-1587.858813744 +gdb_18258,CCC1CCC2CC12,3.96536,1.45769,1.21667,0.1844,81.03,-0.2591,0.0856,0.3448,1089.9951,0.202471,-313.0812,-313.073268,-313.072324,-313.113287,31.358,-2072.7889838181,-2087.36476287,-2099.813286412,-1926.3101854571 +gdb_48922,O=CC12CC3C4C(C13)N24,3.84288,1.58248,1.38711,3.2317,71.86,-0.2372,-0.0345,0.2027,925.7208,0.12483,-400.664165,-400.657512,-400.656568,-400.695499,26.269,-1622.9955526901,-1633.04197178,-1641.931891783,-1513.151357258 +gdb_89305,OC1CC2(O)CC(O)C12,2.38004,1.6688,1.18676,3.4617,70.57,-0.2422,0.0524,0.2946,1066.9421,0.158323,-460.126269,-460.117555,-460.116611,-460.159257,34.234,-1787.8798175301,-1799.297971294,-1809.966879312,-1658.8131389011 +gdb_20483,c1c2c(n[nH]1)OCO2,5.18659,2.20412,1.56731,2.149,55.62,-0.2064,0.0196,0.226,731.0847,0.086648,-414.64143,-414.635479,-414.634535,-414.671533,22.024,-1227.63978233,-1234.570619235,-1241.0891827271,-1145.642553791 +gdb_86557,CC1CN(C1)C1COC1,4.31865,0.86899,0.81826,2.559,83.25,-0.218,0.0734,0.2914,1494.1632,0.194336,-404.298139,-404.288984,-404.28804,-404.333142,33.454,-2019.792083714,-2033.5997917501,-2046.047687783,-1872.137333487 +gdb_53985,CC(=O)C(C)(C=O)C#C,1.87572,1.60018,1.16519,1.4076,75.72,-0.2522,-0.0615,0.1906,1136.4255,0.130158,-421.816913,-421.806501,-421.805556,-421.852632,36.593,-1730.7746160031,-1739.3507815061,-1748.833070005,-1617.0486498971 +gdb_73094,CC12CC(=N)OC1CO2,2.94939,1.49566,1.24742,3.0671,72.66,-0.26,0.0245,0.2845,1054.225,0.147986,-439.096096,-439.088161,-439.087217,-439.128769,30.465,-1757.017669892,-1768.0361004231,-1778.1120124361,-1634.386723567 +gdb_28257,C1Cc2c(oc(n2)O)C1,4.63107,1.24229,0.99923,0.8917,71.0,-0.2068,0.0304,0.2372,1140.1114,0.127339,-437.929191,-437.922035,-437.92109,-437.960962,27.426,-1652.625900161,-1662.3560547151,-1671.245347209,-1542.79990249 +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_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_50394,O=CC1CC=C(C1)C=O,3.90661,0.88985,0.74867,3.4705,78.46,-0.2554,-0.0658,0.1895,1440.1274,0.134948,-421.863592,-421.855052,-421.854108,-421.89788,30.424,-1760.0661086141,-1769.816970965,-1779.299886973,-1645.4421771291 +gdb_103582,CCC1(C)CC(=O)C=C1,3.1813,1.04452,1.01176,3.7141,85.42,-0.2345,-0.0434,0.1911,1310.6543,0.181765,-387.137018,-387.127704,-387.12676,-387.171429,35.342,-2067.6339973831,-2080.4540062531,-2092.308906281,-1926.6013496331 +gdb_85183,CN1CC(=O)C1C1CC1,2.19635,1.41772,0.91702,2.5015,81.14,-0.2281,-0.0208,0.2073,1299.4646,0.169513,-403.124233,-403.115144,-403.1142,-403.158542,33.64,-1911.007123474,-1923.079141616,-1934.341045639,-1776.287843773 +gdb_11457,COC1OCC(C)=C1,5.16487,1.28613,1.12885,1.2654,71.36,-0.2465,0.0154,0.262,1105.8417,0.152717,-384.945435,-384.936966,-384.936021,-384.978574,30.188,-1714.928758735,-1725.61209946,-1735.688011473,-1595.339976042 +gdb_133709,CC1OC1(C)C(F)(F)F,2.65952,1.24437,1.1401,2.6248,57.89,-0.2812,0.0799,0.3611,1122.5339,0.117987,-569.386953,-569.377684,-569.37674,-569.421445,33.156,-1525.106031217,-1533.5096317451,-1542.3995517481,-1417.045216363 +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_14626,C(CCC=O)CC=O,12.22695,0.54032,0.53635,0.0024,71.24,-0.2525,-0.0305,0.2221,1942.2344,0.150425,-384.962582,-384.952966,-384.952022,-384.999032,31.61,-1725.6886555581,-1735.6522434601,-1745.728782982,-1608.177555164 +gdb_96898,CN=C1OC2(C)CC1C2,3.28364,1.2947,1.09706,2.727,82.99,-0.2396,0.0383,0.2779,1191.936,0.171056,-403.149994,-403.141437,-403.140493,-403.183275,32.788,-1927.172382823,-1939.578235753,-1950.840139776,-1791.80802387 +gdb_20873,CCCc1ncno1,6.81718,1.08831,1.00642,2.0934,66.4,-0.2837,-0.0215,0.2622,1172.3185,0.131283,-379.936144,-379.928454,-379.92751,-379.969608,26.762,-1548.5660826911,-1557.96051993,-1566.851067442,-1442.192012029 +gdb_98164,CNC(=O)C(C)(N)C#N,2.17046,1.36307,1.0305,2.2857,73.97,-0.2572,0.0066,0.2638,1227.6514,0.146336,-435.307826,-435.297321,-435.296377,-435.343837,36.743,-1729.005040623,-1738.410145515,-1748.486057528,-1608.108529174 +gdb_64453,CC1(C(=O)OCCO1)C,2.19934,1.7717,1.28895,3.2876,71.57,-0.2515,0.009,0.2605,1058.4132,0.158396,-460.202752,-460.193883,-460.192939,-460.236125,33.417,-1835.8735883771,-1847.1944782461,-1857.8633862641,-1707.0485007131 +gdb_121956,CC(CCCO)CC#C,5.43042,0.522,0.49935,1.6951,88.99,-0.259,0.0547,0.3137,2197.7506,0.202489,-388.259999,-388.248536,-388.247592,-388.297472,40.843,-2144.463061798,-2157.7116593151,-2170.752551353,-1991.9808848341 +gdb_35543,C#CC1CC2CCC2C1,2.39318,1.55111,1.39686,0.7251,85.98,-0.2544,0.048,0.3024,1071.2132,0.184256,-349.927522,-349.919387,-349.918443,-349.960017,32.685,-2072.8492246821,-2086.409694172,-2098.2645942,-1930.8702933601 +gdb_34570,C#CC1=NC2CCC2O1,4.50402,1.17018,1.06263,1.3967,78.2,-0.243,-0.0317,0.2114,1138.3411,0.124836,-400.717473,-400.709974,-400.70903,-400.749845,28.656,-1656.446802462,-1665.962348938,-1674.852268941,-1547.253961372 +gdb_93475,OC1CCC(=O)CC1=O,2.8343,1.34477,0.98866,2.3667,69.51,-0.26,-0.0473,0.2127,1157.7689,0.135657,-459.016777,-459.008629,-459.007684,-459.049779,30.916,-1719.5152220161,-1729.5114403861,-1738.993728885,-1603.828290285 +gdb_37496,C1C2C3N1C1C=C3CC21,3.41559,2.23301,1.95979,2.2477,79.35,-0.1975,-0.0734,0.1241,784.9586,0.150808,-364.658625,-364.652961,-364.652017,-364.688031,25.663,-1755.852385679,-1768.2971441671,-1778.37305618,-1631.683414795 +gdb_18150,CC1C2OC(C=O)C12,3.25645,1.98696,1.5961,3.667,64.91,-0.2475,-0.0283,0.2192,844.1381,0.129009,-383.696881,-383.689427,-383.688483,-383.728618,27.529,-1559.3015066631,-1568.844663535,-1577.735211047,-1452.203918124 +gdb_87363,CC1CC11C(C)CC1=O,2.06298,1.58455,1.07412,3.0173,84.49,-0.2324,-0.0145,0.2178,1213.3192,0.180948,-387.098141,-387.088742,-387.087798,-387.132399,35.508,-2043.2383299901,-2056.0050005951,-2067.859900623,-1902.1096733631 +gdb_93384,OC1CCC(=O)N2CC12,2.8682,1.50387,1.14049,4.18,71.92,-0.2427,0.0016,0.2443,1072.9174,0.149039,-439.090649,-439.0827,-439.081755,-439.123178,30.666,-1753.5996283691,-1764.6092737741,-1774.684558278,-1630.878320748 +gdb_33530,C#CC1(CCO1)C1CN1,2.1794,1.68276,1.16677,2.7658,77.37,-0.2433,0.0172,0.2605,1101.7571,0.146904,-401.860162,-401.851501,-401.850556,-401.893799,32.361,-1745.6428142491,-1756.2063007551,-1766.281585259,-1623.8728102721 +gdb_51595,O=CNC1CC1CC#N,2.95124,0.99426,0.81664,5.3958,73.66,-0.2658,0.0066,0.2724,1370.0816,0.135955,-418.032119,-418.023076,-418.022132,-418.067048,31.995,-1704.9432080181,-1714.3778058331,-1723.860721841,-1590.361319636 +gdb_78240,CC1CC(C)C2C(O)C12,2.20868,1.50391,1.24635,1.7901,84.41,-0.2312,0.0623,0.2935,1173.1941,0.205983,-388.291376,-388.281774,-388.28083,-388.326409,36.611,-2164.1524116911,-2178.5688034571,-2191.609695495,-2010.1391127671 +gdb_53285,CC#CC1OC1C(C)C,2.46456,0.90025,0.769,2.0553,88.63,-0.244,0.0295,0.2735,1619.9787,0.179134,-387.056457,-387.045605,-387.04466,-387.093828,38.025,-2017.0812448341,-2028.9361448621,-2040.790417381,-1877.906023724 +gdb_44382,O=C1NC2CC3C(O1)C23,3.55144,1.65254,1.39513,5.0979,67.44,-0.2524,0.0515,0.3039,921.9224,0.127474,-437.900509,-437.894005,-437.893061,-437.931385,26.414,-1634.627687023,-1644.766977445,-1653.656897448,-1524.240068797 +gdb_58133,CC(C)C(C)(C=O)C#N,1.76303,1.58309,1.14442,3.4233,79.42,-0.274,-0.0525,0.2215,1198.1654,0.167562,-403.17891,-403.16834,-403.167396,-403.214178,37.986,-1945.317433067,-1956.4601103801,-1967.722014403,-1811.1999344971 +gdb_99523,CNC(C#N)C(C)(C)O,2.04414,1.38702,1.01211,3.96,79.55,-0.2414,0.0336,0.275,1284.5983,0.179697,-420.416527,-420.405519,-420.404575,-420.452013,39.973,-1945.477447862,-1957.2332014681,-1969.088101496,-1804.503158449 +gdb_69947,CC12CC1C1OCC1C2,3.45401,1.42007,1.23112,1.9019,80.82,-0.2407,0.0749,0.3155,1094.0532,0.184325,-387.075471,-387.067673,-387.066729,-387.10751,31.444,-2029.01270096,-2042.7840134741,-2054.638913502,-1886.491601862 +gdb_133412,c1c(=O)c(noc1F)F,3.28084,1.3759,0.96937,2.4266,53.29,-0.2778,-0.0821,0.1957,1027.2099,0.05203,-557.793085,-557.786392,-557.785447,-557.82464,24.453,-1101.4320347051,-1106.1201544441,-1111.451470908,-1031.2457805641 +gdb_22599,CN1C2CC1(C)C2=NO,2.33648,1.37567,1.28558,0.4596,81.0,-0.2253,0.0269,0.2522,1128.6677,0.157159,-419.088003,-419.078854,-419.077909,-419.121406,34.658,-1739.6683010601,-1750.813488409,-1761.481768918,-1610.757872172 +gdb_3408,CC1OC2C(O)C12,4.0634,2.80079,2.2985,1.6839,56.11,-0.2333,0.0703,0.3036,641.845,0.124948,-345.604177,-345.597757,-345.596813,-345.634059,24.821,-1404.976963275,-1414.2797842,-1422.577963216,-1305.842463946 +gdb_79223,OC1C2C3CC1(C#C)C23,2.67611,1.62097,1.30338,0.8405,78.98,-0.2401,0.0349,0.2751,1011.995,0.135545,-384.605461,-384.597771,-384.596827,-384.637236,31.012,-1734.762435698,-1745.0473082081,-1754.530224216,-1618.817597768 +gdb_102926,OCC(OCC#C)C=O,2.42786,1.15472,0.86258,3.5072,70.43,-0.2447,-0.0266,0.2181,1322.2239,0.13165,-458.909198,-458.8991,-458.898156,-458.945617,34.986,-1652.0084313051,-1660.781007125,-1670.263923133,-1538.465697827 +gdb_6593,CC12CC(C1)(O2)C#C,6.09886,1.35453,1.3538,1.9095,73.17,-0.2368,0.019,0.2558,960.7854,0.128257,-346.510242,-346.502673,-346.501729,-346.541593,29.445,-1578.8597071751,-1588.3313280211,-1597.221875533,-1471.775923834 +gdb_91914,CC1CC2CC2C(C)O1,2.28611,1.58667,1.06638,1.1429,85.6,-0.2426,0.0811,0.3237,1228.0067,0.206648,-388.300272,-388.291358,-388.290414,-388.33343,35.302,-2169.7347317551,-2184.5828497131,-2197.623741751,-2014.5448534561 +gdb_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_86096,CC1OC(C)=NC1C#C,2.65738,1.35636,1.02743,1.5673,78.9,-0.2498,0.0192,0.269,1205.1883,0.145975,-401.94373,-401.934488,-401.933544,-401.978194,33.819,-1798.0824863611,-1808.281390138,-1818.357302151,-1676.831432327 +gdb_30189,OC1CC2=C(C1)N=CO2,3.95321,1.31892,1.09522,2.9236,70.33,-0.2265,0.0057,0.2322,1075.3366,0.126855,-437.913043,-437.905913,-437.904969,-437.945093,27.387,-1642.4928848291,-1652.2393546171,-1661.12927462,-1532.841962169 +gdb_77162,CC1C(OC1=N)C1CO1,2.88408,1.25021,1.02858,3.2955,73.6,-0.2634,0.0275,0.2909,1207.3615,0.14693,-439.063537,-439.054921,-439.053976,-439.097383,31.496,-1736.586604361,-1747.177701263,-1757.252985767,-1614.691726093 +gdb_80587,CC1C2CN(C12)C(N)=O,2.72309,1.4029,1.23354,3.4378,75.99,-0.2265,0.0537,0.2802,1100.482,0.160107,-419.20947,-419.20077,-419.199826,-419.242848,33.091,-1815.8899367631,-1827.316875653,-1837.985783671,-1686.96382015 +gdb_26533,Cc1c(c(=O)nco1)N,2.43783,1.85784,1.0627,4.9839,72.19,-0.2189,-0.039,0.1799,1061.0402,0.113432,-454.00201,-453.993938,-453.992994,-454.03467,29.937,-1549.716306688,-1557.982482745,-1566.279406743,-1446.825538485 +gdb_96999,CN=C1OC2CNC1C2,3.47432,1.32404,1.25186,3.4079,77.9,-0.2306,0.0321,0.2628,1097.3439,0.16218,-419.212077,-419.204297,-419.203353,-419.244938,29.893,-1817.5258527261,-1829.530099896,-1840.199007914,-1688.27531396 +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_75864,CC1C(=O)CC=C1C=O,2.95649,1.29249,0.955,3.1691,76.88,-0.2495,-0.0684,0.1811,1194.46,0.134463,-421.877631,-421.869013,-421.868069,-421.911406,31.372,-1768.8757074651,-1778.577624114,-1788.060540122,-1653.929863863 +gdb_74022,CC1=C2CCC2CC1=O,2.7694,1.51634,1.0438,3.7283,85.11,-0.231,-0.0328,0.1981,1158.3951,0.159613,-385.913781,-385.905441,-385.904497,-385.947061,31.496,-1927.893390664,-1939.5474878121,-1950.21639583,-1799.5219920071 +gdb_37401,N1C2C1C1OC3C2NC13,2.89909,2.22532,1.79453,1.8747,69.07,-0.2252,0.0592,0.2844,811.5429,0.140778,-417.921466,-417.915789,-417.914845,-417.951141,25.039,-1635.5074546411,-1647.05424775,-1656.537163758,-1517.628633973 +gdb_68043,CC12CC(C)(C1)C21CO1,2.14781,1.81446,1.27773,1.6867,83.54,-0.2484,0.0945,0.3429,1101.4451,0.181071,-387.031794,-387.022927,-387.021983,-387.064597,34.716,-2001.6049903671,-2014.7054957601,-2026.560395788,-1859.5633081451 +gdb_2026,CC1CC2(C1)CC2,6.69181,1.65791,1.57716,0.2114,72.09,-0.2599,0.0919,0.3518,873.4104,0.171912,-273.764673,-273.757455,-273.756511,-273.795635,28.048,-1778.356113437,-1790.713648174,-1801.38381121,-1653.669447628 +gdb_67670,CC12C3CCC(C13)C2=O,2.52594,1.83481,1.34907,3.3719,79.07,-0.2288,0.0068,0.2355,1013.5549,0.160591,-385.90609,-385.898321,-385.897377,-385.938172,30.438,-1923.0672189451,-1935.0796237321,-1945.74853175,-1793.9440645061 +gdb_46153,O=C1CNC(CO1)C#C,4.71727,1.01732,0.86545,3.6295,71.44,-0.2356,0.0044,0.24,1265.3233,0.12457,-437.870922,-437.862657,-437.861713,-437.904146,30.615,-1616.0615782401,-1625.095825313,-1633.985745316,-1507.147351146 +gdb_73459,OC12CCC3CC1C23O,2.28064,1.86642,1.56905,1.9758,73.86,-0.2193,0.0627,0.282,962.7188,0.16011,-422.998507,-422.99068,-422.989736,-423.030087,31.976,-1844.3838654351,-1856.359247191,-1867.028155209,-1714.6896778061 +gdb_2110,C1CCC(CC1)O,4.27689,2.22425,1.60383,1.4344,66.9,-0.2575,0.0809,0.3384,810.0618,0.174115,-310.945132,-310.93822,-310.937276,-310.975523,27.4,-1754.919907305,-1767.468832287,-1778.138995323,-1629.618910185 +gdb_99397,C(C=O)OCC(=O)CO,3.21139,0.71281,0.63238,2.3906,66.28,-0.2689,-0.0457,0.2232,1703.9156,0.131007,-496.096902,-496.086659,-496.085715,-496.134585,34.071,-1633.1185278781,-1641.799487384,-1651.282403392,-1520.1129421041 +gdb_29768,Cc1cn(c(c1C)C)C,2.36246,1.48332,0.93231,1.7567,92.19,-0.1839,0.0563,0.2402,1324.6875,0.192685,-367.268314,-367.257627,-367.256683,-367.303991,38.086,-2137.752480552,-2150.5994723091,-2163.047368342,-1990.776695063 +gdb_63605,CC1(C)CC1C(=O)C#C,2.85861,1.05623,0.95011,2.7982,86.06,-0.2582,-0.0558,0.2024,1333.2995,0.155925,-385.869113,-385.859296,-385.858352,-385.90375,36.409,-1899.8638186521,-1910.5910850071,-1921.259993025,-1772.3439497081 +gdb_63021,CC1(C)N2CC2CC1=O,2.18067,1.81203,1.43382,1.6985,77.96,-0.2249,-0.0223,0.2026,1028.8144,0.170128,-403.159613,-403.150934,-403.14999,-403.192405,33.838,-1933.208391894,-1945.5376887261,-1956.799592749,-1797.53718104 +gdb_130943,c1nc(on1)CCC=O,6.9918,0.69722,0.65259,1.4794,67.81,-0.2639,-0.0379,0.2259,1598.2083,0.111995,-453.956318,-453.948044,-453.9471,-453.991536,27.899,-1521.0441654601,-1529.183584699,-1537.480508697,-1419.7585652791 +gdb_80102,CC1C2N=CNC12C#C,2.7138,1.51755,1.25201,2.2081,80.58,-0.2229,0.0117,0.2346,1053.6,0.135683,-380.83386,-380.825443,-380.824499,-380.866571,32.219,-1717.20975395,-1727.037799908,-1736.520715916,-1601.4920742781 +gdb_29997,CC1C=CC2=C1OC=N2,3.22497,1.66251,1.16399,2.1194,75.74,-0.2094,-0.0155,0.1939,1023.038,0.126627,-400.778911,-400.771917,-400.770972,-400.810329,27.25,-1694.9997004041,-1704.8321389251,-1713.721431419,-1585.2082157281 +gdb_94097,CC1COC(NC=O)=N1,4.57365,0.97731,0.85177,2.2112,74.02,-0.2386,-0.0111,0.2276,1346.3993,0.13666,-455.192209,-455.183489,-455.182545,-455.226962,30.651,-1668.7252710651,-1678.3619267781,-1687.8448427861,-1553.776917427 +gdb_95603,CC1OCOC(=O)C1=O,2.3431,1.76701,1.08991,4.619,62.02,-0.2616,-0.0884,0.1732,1061.7687,0.111743,-494.938319,-494.930192,-494.929247,-494.971803,29.222,-1533.9488880451,-1542.180551107,-1550.476847596,-1431.6793537521 +gdb_130683,c12c(nn[nH]1)oc(=O)[nH]2,5.53112,1.37055,1.09839,5.9918,58.43,-0.2335,-0.0217,0.2118,960.5491,0.068322,-484.871475,-484.865051,-484.864107,-484.902497,23.755,-1170.938696599,-1176.683541494,-1182.608481472,-1093.14577836 +gdb_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_82753,CC1C2CC3N2CC13O,2.28699,2.08713,1.52565,0.9103,77.57,-0.2253,0.0687,0.2939,960.6053,0.172736,-403.095274,-403.087721,-403.086777,-403.126673,31.274,-1892.8350903431,-1905.870962309,-1917.132866332,-1756.289759452 +gdb_60844,CC(C=O)C1(O)CC1C,1.9553,1.41538,1.04371,3.1645,79.13,-0.2355,-0.0176,0.2179,1260.196,0.178813,-424.223861,-424.213307,-424.212363,-424.259743,38.309,-1985.4529087071,-1997.494178908,-2009.349078936,-1845.087303024 +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_8375,CN1CC12CC(=O)C2,5.01438,1.32145,1.21383,2.631,69.81,-0.2355,-0.0243,0.2112,1020.7422,0.140358,-363.836027,-363.828249,-363.827305,-363.868306,29.347,-1634.345935482,-1644.5743321821,-1654.057875699,-1520.850892688 +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_129728,C(#N)c1c(c([nH]n1)O)N,3.35461,1.30922,0.94643,5.0614,67.26,-0.2402,-0.0281,0.2121,1123.339,0.091579,-448.951572,-448.943651,-448.942706,-448.984036,29.022,-1357.533517821,-1364.11671474,-1371.227019219,-1267.53052946 +gdb_86352,CC1CC(O)C1CC#N,2.76298,1.10807,0.96673,4.68,79.24,-0.269,0.0446,0.3135,1295.8226,0.170369,-403.155457,-403.145956,-403.145012,-403.190015,35.161,-1930.6004644901,-1942.4139489241,-1953.675852947,-1796.03743453 +gdb_118541,CCC(CCO)CC=O,1.89946,0.84144,0.61637,2.7685,83.53,-0.249,-0.0207,0.2283,1822.4029,0.202276,-425.435098,-425.423496,-425.422551,-425.474187,39.724,-2117.6634074261,-2130.8241536831,-2143.864418212,-1965.939261334 +gdb_84248,OC1C=C2CC3C2C13O,2.56634,1.95005,1.38545,1.2189,75.24,-0.2153,-0.0316,0.1837,943.7707,0.135193,-421.711642,-421.704107,-421.703163,-421.743086,30.66,-1664.7161160641,-1675.0976249601,-1684.580540968,-1548.307548983 +gdb_7132,C(CO)C(=O)NC=O,7.62028,0.85715,0.7779,4.3275,60.22,-0.2522,-0.0308,0.2214,1368.9205,0.116883,-436.977556,-436.968507,-436.967563,-437.012715,29.952,-1450.1475711311,-1457.800043386,-1466.097594893,-1351.318668685 +gdb_1457,NCC(=O)OC=N,9.14031,1.33098,1.1772,1.2698,53.28,-0.2567,-0.0254,0.2313,950.092,0.101077,-377.795528,-377.78772,-377.786776,-377.828332,25.722,-1227.843095246,-1234.496573173,-1241.608760179,-1143.296925149 +gdb_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_9284,CCC(C)OCC=O,3.38817,0.99711,0.80798,2.9513,72.8,-0.255,-0.0266,0.2284,1425.9788,0.172982,-386.148049,-386.13788,-386.136936,-386.184325,34.704,-1841.7282473471,-1853.12192826,-1864.384459792,-1710.736998615 +gdb_92303,CC1CC2OCC(=O)C12,2.22415,1.86981,1.21552,2.0642,74.23,-0.2385,-0.0287,0.2098,1059.373,0.159384,-423.038795,-423.030657,-423.029713,-423.071821,31.06,-1869.6649480271,-1881.4451744841,-1892.1140825021,-1740.878138412 +gdb_21305,COCc1ccn[nH]1,6.9962,1.15941,1.01319,3.5653,67.56,-0.2316,0.0267,0.2583,1134.5239,0.132136,-379.92877,-379.921045,-379.920101,-379.961847,27.06,-1543.938831325,-1553.311305749,-1562.201853261,-1437.32191468 +gdb_118235,CC(CCO)OC1CC1,2.97337,0.77963,0.65115,1.7399,83.06,-0.2377,0.0806,0.3183,1767.623,0.203179,-425.40026,-425.389495,-425.38855,-425.437113,38.905,-2095.8022488841,-2109.4882201741,-2122.5284847031,-1942.6749926681 +gdb_121104,CC1COC(CCO)O1,4.71207,0.75402,0.69036,1.9255,75.94,-0.2527,0.0817,0.3344,1670.4961,0.181488,-461.36549,-461.355555,-461.354611,-461.40135,35.227,-1937.6505281051,-1950.0795988681,-1961.934498896,-1797.0150935521 +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_8483,CC1CC2(C)CC12O,2.99451,1.84889,1.45551,1.0296,75.41,-0.2357,0.0795,0.3153,969.3101,0.175637,-348.984135,-348.975428,-348.974484,-349.016516,33.419,-1875.546589884,-1887.8583164641,-1899.120847996,-1742.3672172691 +gdb_19579,O=C1C2NC1C1NC21,3.50547,2.53262,2.08653,4.9908,60.36,-0.2412,-0.0046,0.2366,686.7198,0.109433,-378.652996,-378.647338,-378.646394,-378.682493,23.149,-1371.230784273,-1380.123214312,-1387.827769814,-1275.7383471801 +gdb_34799,C#CC1C2NC1C1OC21,4.13144,1.32078,1.24063,1.9216,73.68,-0.24,0.0428,0.2828,1017.7189,0.125316,-400.637975,-400.63115,-400.630206,-400.669006,27.993,-1606.56109198,-1616.4995795221,-1625.389499525,-1496.5267613211 +gdb_50966,O=CNC(CC#C)C=O,2.08826,1.30116,0.87479,2.2988,72.23,-0.2576,-0.0475,0.21,1283.805,0.121086,-437.880577,-437.870884,-437.86994,-437.916264,33.499,-1622.1201776351,-1630.2583418561,-1639.148261859,-1514.751505208 +gdb_77912,CC12C(O)C(C1O)C2=O,2.35087,1.47858,1.40418,3.1089,68.73,-0.2331,-0.0073,0.2258,1027.1925,0.134457,-458.923034,-458.914481,-458.913537,-458.955766,32.716,-1660.6906458291,-1670.4327230541,-1679.9156390621,-1544.834286668 +gdb_89476,CC12CCC(O1)C(O)C2,2.49729,1.68443,1.31691,1.9067,76.57,-0.2461,0.0714,0.3175,1059.321,0.184543,-424.252482,-424.244503,-424.243559,-424.284495,32.703,-2003.4128437961,-2017.0699496721,-2028.9248497001,-1860.6194057921 +gdb_131431,C(=O)Nc1nc(no1)O,6.00531,0.99508,0.85364,5.734,60.12,-0.2579,-0.0421,0.2158,1220.5979,0.078198,-505.965357,-505.957883,-505.956939,-505.998046,26.479,-1241.778815118,-1247.753328307,-1254.27126429,-1158.398556743 +gdb_2849,CCN1CC1C=O,6.22879,1.46098,1.28634,2.9232,63.9,-0.2399,-0.0295,0.2103,938.1184,0.135243,-325.753993,-325.746359,-325.745414,-325.786033,26.969,-1486.716913124,-1496.146490867,-1505.037038379,-1382.199014084 +gdb_8265,CC#CC1CC(=O)N1,6.34404,0.91463,0.90114,4.0643,71.67,-0.2456,0.0279,0.2734,1299.5062,0.117669,-362.661046,-362.652522,-362.651578,-362.696458,29.092,-1524.8864030671,-1532.8695725651,-1541.167124072,-1426.7283077421 +gdb_95345,CC1CCC2OCC2O1,2.95186,1.41639,1.11156,1.7236,78.63,-0.2443,0.0853,0.3296,1161.8304,0.183881,-424.22139,-424.213226,-424.212281,-424.25402,31.948,-1983.9023339681,-1997.4433506791,-2009.2976231981,-1841.4960690171 +gdb_91146,CC1OC2C=C(C)CC12,2.86474,1.33127,1.17397,2.0819,83.65,-0.2321,0.0179,0.25,1174.5669,0.183078,-387.099363,-387.090856,-387.089912,-387.132404,33.074,-2044.005145988,-2057.331554621,-2069.186454649,-1902.112810908 +gdb_8624,C(=O)C(C=O)(C#N)O,2.33949,2.07664,1.4182,2.6194,53.75,-0.2902,-0.0985,0.1917,859.049,0.068146,-434.540229,-434.532146,-434.531202,-434.573228,27.245,-1176.4061825161,-1181.110617489,-1187.036184976,-1102.963784174 +gdb_2283,C1CC(C1)NC=O,6.9546,1.43751,1.40762,3.6685,62.99,-0.2488,0.0311,0.2799,898.4806,0.13786,-325.794522,-325.78744,-325.786496,-325.826354,25.411,-1512.149225385,-1521.925188096,-1530.816363117,-1407.500804473 +gdb_14652,CC#CCOC=NC,13.1281,0.59963,0.57997,2.8499,79.92,-0.2466,0.0204,0.267,1917.6031,0.138557,-363.826904,-363.816736,-363.815792,-363.865319,32.605,-1628.621170875,-1637.349821065,-1646.833364582,-1518.976523305 +gdb_47429,O=C1CCCC1N1CC1,2.93795,1.32347,0.96588,2.7091,79.62,-0.2296,-0.0178,0.2118,1240.7856,0.171429,-403.148809,-403.140408,-403.139464,-403.182405,31.919,-1926.4287846581,-1938.932528992,-1950.194433015,-1791.2620910401 +gdb_124777,CC(O)C1=CON=C1N,2.58743,1.39173,0.96719,2.6952,70.06,-0.2364,0.0036,0.24,1190.441,0.135986,-455.136163,-455.127359,-455.126415,-455.169705,32.892,-1633.5559016511,-1643.1398466081,-1652.6227626161,-1517.8476346141 +gdb_13558,CC(C=O)C1CC1O,2.5939,1.94831,1.24914,3.0385,68.1,-0.2457,-0.0408,0.2049,994.046,0.151914,-384.935365,-384.926772,-384.925828,-384.968536,31.459,-1708.609743105,-1719.215272714,-1729.291812236,-1589.0410407 +gdb_100679,CCC(C)C(C)(C)CO,2.63606,0.93586,0.85049,1.3167,91.8,-0.2629,0.0732,0.3361,1565.3464,0.249177,-390.696892,-390.684824,-390.68388,-390.733456,45.071,-2417.9321115071,-2434.3552770551,-2449.768153113,-2238.1376053181 +gdb_13622,CCC(C)C1CC1C,3.37448,1.1529,1.01125,0.0908,85.62,-0.2616,0.0855,0.3471,1316.2663,0.222167,-314.271555,-314.261501,-314.260557,-314.306236,37.301,-2191.895839599,-2206.9171500411,-2220.551665593,-2033.6738378121 +gdb_109908,CCN1C(C)C=CC1=O,2.0723,1.74249,1.05141,4.0889,81.81,-0.2342,-0.0255,0.2087,1185.897,0.171061,-403.205893,-403.196707,-403.195762,-403.240144,33.958,-1962.249508414,-1974.2606581831,-1985.521934697,-1827.493833191 +gdb_66347,CC1(CCCCN1)C#N,2.23949,1.41434,1.33332,4.4219,81.87,-0.2352,0.0365,0.2717,1134.0085,0.184684,-383.300538,-383.291791,-383.290846,-383.33337,34.364,-2009.3691592241,-2022.5443381881,-2034.398610707,-1866.9854845971 +gdb_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_13084,OC1CNC1CC#N,4.46773,1.26752,1.07659,3.556,65.31,-0.2497,0.0345,0.2842,1067.6189,0.131246,-379.90668,-379.898744,-379.8978,-379.939652,28.621,-1530.077157515,-1539.3172275401,-1548.207775052,-1423.3943524251 +gdb_50758,C1CCN(C=CC1)C=O,3.1064,1.18979,0.91046,3.8738,85.27,-0.2188,-0.0011,0.2177,1292.5142,0.173639,-403.190588,-403.182309,-403.181365,-403.223811,31.621,-1952.645483169,-1965.225783601,-1976.487687624,-1817.244728694 +gdb_58814,CC(C)C12CC1C1CC21,3.11644,1.25792,1.08632,0.4187,88.61,-0.2034,0.0828,0.2863,1242.7441,0.205262,-351.091216,-351.08227,-351.081326,-351.124443,35.936,-2175.226063014,-2190.0547281931,-2203.095620231,-2020.335506508 +gdb_116689,COC=NC12CC1CC2,4.65567,0.79762,0.73299,2.7169,87.63,-0.2162,0.0201,0.2363,1603.4253,0.169982,-403.112568,-403.103384,-403.10244,-403.147372,33.51,-1903.687230989,-1915.6996357761,-1926.961539799,-1769.2785682431 +gdb_98283,CC(N1CC1)C(=O)CO,2.64662,1.06915,0.89331,3.6259,76.15,-0.2523,-0.0251,0.2272,1369.4401,0.16844,-440.265643,-440.255762,-440.254818,-440.301114,35.697,-1863.0673184011,-1874.6417219061,-1885.903625929,-1728.821180486 +gdb_40570,C1CC1C1C2C3C1CN23,4.58754,1.1134,1.03562,1.8054,82.2,-0.2314,0.0882,0.3196,1215.3853,0.172776,-365.924852,-365.917527,-365.916583,-365.956853,29.613,-1922.569604308,-1935.7491758351,-1947.011079858,-1786.6580575071 +gdb_108929,COC1=NC2(C)CC2N1,3.37327,1.24545,1.02566,1.5201,77.06,-0.2135,0.0572,0.2707,1216.6493,0.159287,-419.210738,-419.201914,-419.200969,-419.243964,33.325,-1816.685618175,-1828.0347459491,-1838.703026458,-1687.6641201941 +gdb_67875,CC12C=CCC1OC=N2,2.35357,2.0213,1.48849,1.6693,75.97,-0.2439,0.0084,0.2523,952.3499,0.149608,-401.984473,-401.977084,-401.97614,-402.016168,29.212,-1823.649085548,-1835.0107635021,-1845.086675515,-1700.6604590931 +gdb_132793,c1cnc(c(c1F)N)F,2.40696,1.78607,1.02625,2.3854,64.78,-0.2218,-0.0146,0.2072,1024.1876,0.08961,-502.057106,-502.049939,-502.048995,-502.088611,27.647,-1391.169882748,-1398.226848962,-1405.33778095,-1301.0997509241 +gdb_67077,NC12C3CC1(NC23)C#N,2.7165,1.56747,1.34485,3.8823,74.78,-0.2399,0.0066,0.2465,991.7189,0.126324,-396.869731,-396.862327,-396.861383,-396.901397,29.369,-1591.114957945,-1600.689490267,-1609.57941027,-1481.118905335 +gdb_79635,CC1C2NC2C2C1N2C,2.49888,1.65698,1.24815,2.0992,82.67,-0.2119,0.0733,0.2853,1102.9227,0.183666,-383.218983,-383.210738,-383.209793,-383.251291,32.873,-1958.192662729,-1971.6828512111,-1983.53712373,-1815.480173386 +gdb_25367,c1cc([nH]c1C=O)C#N,6.05752,0.89792,0.782,0.8325,81.26,-0.2541,-0.08,0.174,1324.4523,0.090801,-415.675917,-415.668418,-415.667474,-415.708284,27.084,-1482.1084870281,-1488.957747763,-1496.0686797511,-1392.660844132 +gdb_14221,CC12OC3C1C2C3=O,4.97337,1.82047,1.65916,3.802,61.31,-0.2285,-0.0033,0.2252,790.9312,0.106122,-382.491045,-382.484517,-382.483573,-382.521503,25.227,-1430.480184053,-1438.827308771,-1446.531864273,-1335.950973275 +gdb_118066,CCCC(O)C(C)OC,2.6896,0.79375,0.69911,2.2333,86.39,-0.2513,0.0772,0.3285,1793.4214,0.225906,-426.628496,-426.616678,-426.615734,-426.666098,42.142,-2238.6797730941,-2253.482082895,-2267.708966943,-2072.651559347 +gdb_61279,CC(CC#C)OC(C)=O,2.10648,1.15637,0.86359,1.7374,77.64,-0.265,0.0169,0.2819,1405.6156,0.15487,-423.040582,-423.029864,-423.02892,-423.077844,37.251,-1870.78630661,-1880.947559847,-1891.6164678651,-1744.6576251191 +gdb_115197,OCC1CCC(=O)C=C1,4.09275,0.94808,0.80461,4.4319,79.5,-0.2337,-0.0453,0.1884,1395.3822,0.159947,-423.060896,-423.052235,-423.051291,-423.094471,32.511,-1883.5335244361,-1894.985563686,-1905.654471704,-1755.0912172621 +gdb_124646,CC(C)Oc1c[nH]nc1,4.27306,0.93879,0.85051,1.266,78.23,-0.2053,0.0251,0.2304,1401.3348,0.159685,-419.222249,-419.213268,-419.212324,-419.256548,33.282,-1823.908874274,-1835.1594831351,-1845.828391153,-1695.56069345 +gdb_129721,c1c(c(c(nn1)O)N)O,2.42075,1.87923,1.05879,3.6518,68.85,-0.2164,-0.0167,0.1997,1033.5117,0.102348,-470.035376,-470.027699,-470.026755,-470.067081,29.983,-1422.049600638,-1429.674462497,-1437.37839049,-1324.936935307 +gdb_34966,N#CC1C2NC3CN1C23,3.22369,1.60707,1.52883,5.1767,71.61,-0.2369,0.0082,0.2452,910.8963,0.127109,-396.852368,-396.84574,-396.844796,-396.883383,26.485,-1580.219519178,-1590.280998484,-1599.170918487,-1469.814958209 +gdb_69402,OC12CC1C(C=O)C=C2,3.74782,1.22762,1.09627,1.7569,73.36,-0.2406,-0.0194,0.2212,1109.6378,0.134875,-421.821044,-421.81287,-421.811926,-421.854038,30.997,-1733.366855682,-1743.347386327,-1752.8303023351,-1617.930927551 +gdb_75608,CC1=NCCOCCO1,2.60853,1.40902,1.03626,1.1522,77.57,-0.2336,0.0246,0.2582,1200.6786,0.171461,-440.281,-440.272102,-440.271158,-440.315018,33.035,-1872.7039741141,-1884.8952189661,-1896.157122989,-1737.546065622 +gdb_51186,O=COC12CC1OCC2,4.3984,1.00767,0.92606,3.4228,68.68,-0.2455,-0.0004,0.2451,1251.2498,0.135609,-458.96433,-458.956335,-458.955391,-458.997354,29.663,-1686.6042574931,-1696.6964847401,-1706.1794007481,-1570.9311309601 +gdb_120221,CCOC1C2CC1CC2,4.19784,0.92518,0.90377,0.9148,86.33,-0.2415,0.0919,0.3333,1445.4351,0.207302,-388.278132,-388.269443,-388.268499,-388.311895,33.726,-2155.8416824951,-2170.8309899781,-2183.871882016,-2001.031447141 +gdb_40805,C1OC1C1CCN=CO1,3.85372,1.18677,1.01204,2.5888,72.56,-0.2495,0.0235,0.273,1180.9473,0.14923,-439.072348,-439.06454,-439.063595,-439.105257,29.219,-1742.1155861601,-1753.213710334,-1763.288994838,-1619.632731959 +gdb_65534,CC1(CC2CN1C2)C#N,2.8187,1.59831,1.36059,4.5523,78.71,-0.249,0.029,0.278,1014.3848,0.161483,-382.051054,-382.043383,-382.042439,-382.082789,30.794,-1853.1583237821,-1865.2315969421,-1875.90050496,-1723.4572335541 +gdb_15804,CCCC(=O)N1CC1,5.04521,1.02816,0.89377,2.8713,73.5,-0.2446,0.0089,0.2535,1329.8409,0.164163,-365.069838,-365.060749,-365.059805,-365.10477,31.738,-1780.7218223671,-1791.904660256,-1802.574195783,-1655.520599178 +gdb_67148,OC12C3OC1C(=O)C23O,2.15199,1.87747,1.5578,3.4618,58.36,-0.2316,-0.0088,0.2229,896.6859,0.087013,-493.619391,-493.611861,-493.610917,-493.651244,28.57,-1334.1613176071,-1340.990498054,-1348.101430042,-1244.2392779071 +gdb_44124,O=C1CC2C(N1)C2C#C,2.47445,1.64646,1.31734,3.525,74.14,-0.2371,0.0189,0.256,1000.1445,0.12494,-400.746595,-400.73889,-400.737946,-400.778878,30.013,-1674.7211195601,-1684.1073991821,-1692.997319185,-1565.472430169 +gdb_95003,CC1COC2C3OC2C13,2.96183,1.67941,1.36255,2.157,73.64,-0.2346,0.0671,0.3017,992.5204,0.160797,-422.961258,-422.954085,-422.95314,-422.992613,29.161,-1821.0097826941,-1833.3955553361,-1844.063835845,-1691.17440554 +gdb_127440,Cc1nc(n(n1)C)C#N,3.23031,1.30043,0.93807,3.4504,76.29,-0.2712,-0.0544,0.2168,1198.2834,0.113397,-413.037486,-413.028847,-413.027902,-413.071499,29.666,-1547.778558896,-1555.68893735,-1563.985233839,-1445.632643876 +gdb_11212,O=CC1CCC(=O)O1,4.43986,1.4785,1.3028,2.5286,57.35,-0.2706,-0.0499,0.2207,917.3842,0.106866,-419.731473,-419.724313,-419.723369,-419.763767,25.297,-1444.6750651421,-1452.6249766631,-1460.329532165,-1351.041937216 +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_56495,OC(C#C)C(C#C)C#C,2.3296,1.24995,1.01062,1.3797,78.29,-0.2641,0.0149,0.2789,1208.5836,0.107484,-383.369246,-383.359358,-383.358414,-383.403977,36.048,-1586.878017177,-1594.0065194171,-1602.303443415,-1486.159057623 +gdb_60287,CC(C)N=COC(C)C,3.89468,0.62666,0.56888,2.8508,92.77,-0.2429,0.0295,0.2724,2086.4723,0.213468,-405.566622,-405.555042,-405.554098,-405.604434,41.327,-2187.924962647,-2201.988066846,-2215.621954889,-2028.661923429 +gdb_11772,N#CC12CC(C1)OC2,4.68728,1.69811,1.55631,3.0254,65.34,-0.2629,0.018,0.2809,826.2663,0.121199,-362.653781,-362.647538,-362.646593,-362.684053,24.597,-1520.327550182,-1529.742067709,-1538.038991707,-1418.944058597 +gdb_4125,CC12OC1CC2=NO,3.81967,1.65755,1.28912,1.8075,65.6,-0.2475,0.0022,0.2497,935.9036,0.116809,-399.718672,-399.710992,-399.710048,-399.750492,28.589,-1424.3713839381,-1432.883543523,-1441.18109503,-1323.703252613 +gdb_77654,CC12CNC1(C=O)C2O,2.24024,1.64719,1.35985,2.8695,74.4,-0.2259,-0.0412,0.1847,1034.7241,0.146352,-439.053724,-439.045033,-439.044089,-439.086709,32.82,-1730.428858544,-1740.972892271,-1751.048804284,-1607.993695027 +gdb_40052,C1CC11CC2OCC1O2,3.25886,1.53516,1.44497,1.7577,73.47,-0.2491,0.0879,0.337,984.6176,0.161898,-423.018451,-423.011513,-423.010568,-423.049645,28.57,-1856.8989049311,-1869.432142188,-1880.100422697,-1726.9624988281 +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_14821,O=CC1OCC1C#N,2.4648,2.18744,1.28796,4.0797,58.38,-0.2674,-0.0563,0.2111,895.2267,0.094253,-398.587524,-398.579882,-398.578938,-398.620969,25.577,-1342.41745352,-1349.176352959,-1356.287912456,-1256.139986092 +gdb_62777,CC1(C)C2CC(C#N)N12,2.7902,1.39524,1.15885,3.9549,79.89,-0.2475,0.0108,0.2583,1126.3977,0.158782,-382.042821,-382.034067,-382.033123,-382.075753,33.475,-1847.9920421851,-1859.3857230981,-1870.054631116,-1719.0420802301 +gdb_78926,CC1C2C3N4C1C2C34C,4.30717,1.3641,1.32958,1.6508,82.03,-0.2203,0.0895,0.3098,1061.1796,0.171564,-365.938859,-365.931212,-365.930268,-365.970485,30.872,-1931.359122871,-1944.3366365001,-1955.598540523,-1795.212260195 +gdb_105045,CC1(CN1)C1(CO)CO1,2.671,1.25264,1.15179,3.1888,74.15,-0.2436,0.0706,0.3142,1181.3275,0.169776,-440.23336,-440.224044,-440.2231,-440.267364,35.204,-1842.809445354,-1854.738391444,-1866.000295467,-1707.642751736 +gdb_19971,CC1OCC1C1CC1,3.5996,1.49226,1.16565,1.7964,74.77,-0.2394,0.0876,0.327,1076.4107,0.177132,-348.974273,-348.965967,-348.965023,-349.007798,30.712,-1869.358096126,-1881.921453815,-1893.183985347,-1736.896593807 +gdb_64318,CC1(CCN=COC1)C,2.53967,1.43592,1.17796,2.2085,82.62,-0.2399,0.0193,0.2592,1163.1441,0.194768,-404.362531,-404.353364,-404.35242,-404.396139,35.364,-2060.198643242,-2073.9988211701,-2086.446717203,-1911.6685179601 +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_102622,CCC(CO)OC(C)=N,1.82683,1.20027,0.91175,2.3599,79.85,-0.2524,0.0255,0.2779,1437.5764,0.191767,-441.501666,-441.49059,-441.489646,-441.538758,39.113,-2010.8312551941,-2023.432890932,-2035.880786965,-1864.231347596 +gdb_73780,CC1=C(N)C(=O)OC1=N,2.41209,1.73116,1.01466,3.6619,75.07,-0.2307,-0.0649,0.1658,1103.4857,0.112728,-454.021785,-454.013201,-454.012257,-454.055524,31.193,-1562.1252971631,-1570.070188612,-1578.36711261,-1459.911611171 +gdb_126502,CCCc1c(cn[nH]1)C,2.9237,1.00381,0.79845,2.7019,85.73,-0.221,0.0293,0.2503,1499.1214,0.183331,-383.310293,-383.300455,-383.299511,-383.346453,35.028,-2015.4905095191,-2027.9810761641,-2039.835976192,-1875.1951848441 +gdb_2841,OCC1NC1C#C,5.11225,1.71493,1.44211,2.0081,59.99,-0.2482,0.0294,0.2776,831.6174,0.11275,-324.504178,-324.496856,-324.495912,-324.535758,26.523,-1330.2983722031,-1338.146627266,-1345.851810277,-1238.862780795 +gdb_117980,CCCC(O)C(C)(C)C,2.64897,0.84468,0.7706,1.3516,92.39,-0.258,0.0678,0.3258,1711.4309,0.248724,-390.708436,-390.696335,-390.695391,-390.745424,45.11,-2425.1760754031,-2441.578533154,-2456.991409212,-2245.6476330301 +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_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_11650,OC1C2CC1(N2)C#N,3.35812,1.89759,1.507,3.6252,63.57,-0.2646,0.0034,0.268,837.0143,0.108352,-378.656894,-378.650138,-378.649194,-378.687759,25.778,-1373.6768143551,-1381.8802395121,-1389.584795014,-1279.0428095741 +gdb_81446,CC1C2CC3(CO3)C1O2,2.59649,1.72091,1.38276,0.6161,74.25,-0.2429,0.0791,0.3221,1005.3754,0.159865,-422.981931,-422.974359,-422.973415,-423.013658,30.403,-1833.982276251,-1846.1176728021,-1856.78658082,-1704.3803324451 +gdb_21982,c1c[nH]nc1N(=O)=O,5.49819,1.71123,1.30505,6.275,56.08,-0.2825,-0.0766,0.2059,830.7642,0.074109,-430.6521,-430.64606,-430.645116,-430.682885,21.646,-1085.731132016,-1091.716940367,-1097.642507854,-1010.539238582 +gdb_27277,c1c2c(c([nH]1)O)OCO2,3.34466,1.58878,1.08944,1.34,64.28,-0.1827,0.0521,0.2348,1015.3688,0.102291,-473.81456,-473.807094,-473.806149,-473.846339,28.145,-1444.3606831331,-1452.1185769,-1459.821877384,-1347.654643634 +gdb_129925,c1c(c(=O)c(n[nH]1)O)N,2.47958,1.84065,1.05761,5.5877,71.45,-0.1923,-0.0308,0.1615,1038.3187,0.10316,-470.03579,-470.028168,-470.027224,-470.067549,29.707,-1422.309389364,-1429.968764218,-1437.672692211,-1325.230609519 +gdb_75650,OC1C(=O)C2N3CC12C3,2.94463,1.58767,1.27456,2.2444,70.38,-0.2271,-0.0464,0.1806,987.8473,0.12352,-437.733683,-437.726179,-437.725234,-437.765713,28.992,-1529.942870589,-1539.454652011,-1548.343944505,-1420.279397749 +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_3614,C1N=C2OC3C1C23,5.26123,3.89255,2.82625,3.673,54.18,-0.22,-0.0583,0.1616,500.3382,0.089765,-323.229212,-323.224271,-323.223327,-323.257484,19.835,-1158.097352423,-1165.662600927,-1172.181791928,-1077.956923015 +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_76086,CC1C(C#C)C1N1CC1,2.05358,1.52606,1.17819,0.3534,86.22,-0.2108,0.0439,0.2546,1165.882,0.169223,-365.925347,-365.915884,-365.91494,-365.959702,35.478,-1922.880221263,-1934.7181785481,-1945.980082571,-1788.4458306481 +gdb_85299,CC1NC(=O)C2CC1C2,2.43251,1.72589,1.25526,3.9675,79.01,-0.2351,0.0359,0.271,1065.2782,0.173949,-403.190202,-403.182446,-403.181502,-403.222207,31.232,-1952.403264695,-1965.3117523341,-1976.573656357,-1816.238204258 +gdb_78183,OC1C2C1C(=O)CC2O,1.99936,1.80298,1.2548,2.4416,68.29,-0.236,-0.0119,0.2241,1039.0483,0.135656,-458.96947,-458.961301,-458.960357,-459.002279,31.421,-1689.8296537531,-1699.8126944341,-1709.295610442,-1574.021612785 +gdb_12931,COC1C2OCC12O,3.56377,1.75168,1.43903,1.7047,60.94,-0.226,0.0655,0.2915,900.3153,0.128529,-420.802176,-420.794165,-420.793221,-420.834609,28.995,-1488.699214055,-1497.8922209051,-1506.782768417,-1381.7823481081 +gdb_103072,CC1C(C)(O)C1(O)CO,2.07797,1.36166,1.13998,1.9001,74.93,-0.2334,0.0497,0.2831,1218.6491,0.178511,-461.34185,-461.330852,-461.329908,-461.37729,40.334,-1922.8162153451,-1934.578244041,-1946.433144069,-1781.917227012 +gdb_123467,C(C1CO1)C1=NOC=N1,5.52818,0.91143,0.83169,2.2408,66.02,-0.2716,-0.0259,0.2457,1328.8536,0.113063,-453.918016,-453.910429,-453.909485,-453.951883,26.784,-1497.0093157421,-1505.5798336641,-1513.8767576621,-1394.875950902 +gdb_66667,CC12C3C4N1C2C34C#N,4.71511,1.19989,1.16197,3.8625,75.06,-0.2383,0.0013,0.2396,1069.7078,0.112245,-379.568784,-379.561499,-379.560554,-379.60042,28.002,-1551.21479818,-1559.9760788381,-1568.272375327,-1448.193508105 +gdb_107717,OCC12CC3(O)C1OC23,3.42098,1.27349,1.09889,1.8138,68.15,-0.2329,0.0649,0.2978,1108.8404,0.134095,-458.855528,-458.847272,-458.846328,-458.888292,31.539,-1618.3300232751,-1628.258470673,-1637.7413866811,-1502.4937444021 +gdb_82125,OC1C2CN2C1CC#N,3.13946,1.17818,0.98466,6.1329,72.15,-0.2517,0.0351,0.2869,1193.4587,0.136041,-417.965705,-417.957249,-417.956305,-417.999474,31.115,-1663.2678252921,-1673.0707708901,-1682.553686898,-1547.95802647 +gdb_91031,CC12C3CN3C1CC2O,2.13521,1.86319,1.54623,2.5158,77.66,-0.2165,0.0635,0.28,999.0636,0.170865,-403.073168,-403.064987,-403.064043,-403.105165,32.977,-1878.963376389,-1891.605172703,-1902.867076726,-1742.79329588 +gdb_108445,COC12CCC1NC2=O,2.23184,1.76691,1.25262,2.9225,72.36,-0.2276,0.0234,0.251,1056.9755,0.147422,-439.078266,-439.069724,-439.06878,-439.111531,31.652,-1745.8291844221,-1756.46671699,-1766.542629003,-1623.5697234251 +gdb_38836,C1C2CC3CCC(C3)C12,2.43253,1.8642,1.59432,0.2049,86.4,-0.2552,0.074,0.3292,998.2361,0.211434,-351.170762,-351.163758,-351.162814,-351.20162,30.659,-2225.1418939281,-2241.1891815851,-2254.230073623,-2068.7647686011 +gdb_27437,c1cc(cc(=O)nc1)N,2.50576,1.65396,1.05607,6.3125,80.18,-0.2263,-0.0761,0.1502,1084.9759,0.114305,-416.845113,-416.837499,-416.836555,-416.877162,29.291,-1587.9378798781,-1596.492082566,-1604.789006564,-1484.919727348 +gdb_112892,COC1CC(C)OC1=O,2.3147,1.48495,1.15909,3.3579,71.96,-0.247,0.0028,0.2498,1148.2103,0.158745,-460.203851,-460.194799,-460.193854,-460.237843,32.959,-1836.5632207681,-1847.7692764901,-1858.437556999,-1708.1265611751 +gdb_72213,CC12CC3OC=NC1C23,3.44708,1.64019,1.37542,2.2075,75.07,-0.2349,0.0193,0.2542,971.4408,0.150004,-401.937787,-401.930753,-401.929808,-401.968803,28.611,-1794.3532003741,-1805.937644023,-1816.012928527,-1670.938495308 +gdb_70261,CC12CC1NC(C2)C#N,3.69707,1.10841,0.97508,4.105,79.73,-0.2309,0.0221,0.253,1243.8496,0.161066,-382.073895,-382.065625,-382.064681,-382.106575,32.111,-1867.491256851,-1879.1886521201,-1889.857560138,-1738.3831626281 +gdb_130439,[NH3+]CC1=N[N-]N=CC1=O,3.18305,1.46107,1.03166,6.4549,70.23,-0.2427,-0.045,0.1978,1088.3871,0.114674,-450.112971,-450.105589,-450.104645,-450.144967,27.961,-1458.470222998,-1467.168752756,-1475.465676754,-1354.802598653 +gdb_68420,CC12CC(C1)CC2C#C,2.56127,1.58694,1.22765,0.6961,88.01,-0.2533,0.0529,0.3062,1104.0806,0.183143,-349.923098,-349.914771,-349.913827,-349.955419,33.904,-2070.073124866,-2083.513112628,-2095.368012656,-1927.9850069781 +gdb_69637,CC12CN1C1(CC21)C=O,3.48851,1.21902,1.1811,3.4517,78.0,-0.2316,-0.0297,0.2019,1124.125,0.146094,-401.880954,-401.872758,-401.871813,-401.91345,31.709,-1758.689981377,-1769.545259568,-1779.620544072,-1636.203989631 +gdb_115267,CC1(C)CC(CO)CO1,3.4697,0.91327,0.88603,2.6108,81.84,-0.2374,0.0729,0.3103,1456.1982,0.204476,-425.439699,-425.42954,-425.428596,-425.475517,37.964,-2120.5505763351,-2134.6168180791,-2147.6577101171,-1966.7738483041 +gdb_7536,CN1CC1(C)CC=O,3.56323,1.24523,1.21513,3.0746,72.77,-0.2287,-0.0192,0.2095,1102.3985,0.162455,-365.043783,-365.034521,-365.033576,-365.078139,32.983,-1764.372075372,-1775.446354204,-1786.115262222,-1638.809406999 +gdb_48738,O=CC12CN1C1CCC21,4.14122,1.24963,1.14957,4.013,76.87,-0.2357,-0.0401,0.1956,1096.1824,0.147999,-401.884212,-401.876708,-401.875763,-401.91615,29.412,-1760.734405699,-1772.023920118,-1782.099204622,-1637.8982639311 +gdb_55102,CC(=O)N1CC2(C1)CC2,4.30175,0.93663,0.83378,3.9556,82.29,-0.2323,0.0344,0.2667,1424.5517,0.169844,-403.152974,-403.143557,-403.142612,-403.188409,33.845,-1929.042359643,-1940.908554833,-1952.169831347,-1795.029655076 +gdb_43196,O=C1C2COC2C11CN1,2.60904,1.74877,1.24578,0.7879,70.23,-0.2498,-0.0432,0.2066,997.1797,0.124698,-437.830325,-437.822843,-437.821898,-437.862673,27.978,-1590.5865953671,-1600.112181987,-1609.001474481,-1481.122670389 +gdb_88598,CC1C(O)C1N1CC1C,2.7282,1.12781,0.98719,2.9401,83.66,-0.2209,0.0828,0.3037,1334.4286,0.192797,-404.299358,-404.289523,-404.288579,-404.334345,36.869,-2020.557017185,-2033.938019101,-2046.3859151341,-1872.892226814 +gdb_6137,CC1CC(C)(O)C1O,2.87232,1.78839,1.53428,1.3355,70.54,-0.2431,0.0573,0.3004,955.6204,0.175203,-386.13792,-386.128829,-386.127884,-386.17095,34.611,-1835.3722086861,-1847.4423443011,-1858.704248324,-1702.3440657401 +gdb_31922,c1c([nH]c(n1)CO)C#N,3.83255,1.04028,0.82292,5.4791,73.34,-0.241,-0.0272,0.2138,1293.6869,0.102633,-432.917975,-432.909784,-432.90884,-432.951873,28.704,-1485.0552692921,-1492.3582190341,-1500.062147027,-1389.57475487 +gdb_3524,C1OC11C2CC1C2,5.73595,2.59601,2.30976,1.7442,61.28,-0.2558,0.1001,0.3559,624.6638,0.126326,-308.437835,-308.432354,-308.43141,-308.466768,22.095,-1437.27171396,-1447.164393345,-1455.462572361,-1337.797732262 +gdb_59021,CC(O)C1=CCC(C)C1,3.13532,0.92398,0.85029,1.5828,88.15,-0.2309,0.0262,0.2571,1510.4875,0.205117,-388.312609,-388.302589,-388.301645,-388.347605,37.72,-2177.4763102881,-2191.630403292,-2204.67129533,-2023.439793531 +gdb_102239,CC(=O)OC(CO)C#N,2.31006,1.09119,0.91436,4.337,66.84,-0.2931,-0.0148,0.2783,1325.5179,0.12129,-475.060631,-475.050617,-475.049673,-475.097848,33.56,-1598.4298303581,-1606.365936681,-1615.255856684,-1491.765223029 +gdb_95992,NC(=O)C1OCCC1O,2.20484,1.73402,1.13599,3.8744,67.23,-0.2457,0.0142,0.2599,1083.3901,0.148569,-476.262403,-476.25381,-476.252866,-476.296363,32.354,-1724.7009563921,-1735.305858492,-1745.381770505,-1602.621590478 +gdb_70014,OC12CC1C1OCC=C21,3.68821,1.4143,1.21087,2.0921,74.73,-0.2287,-0.0023,0.2264,1034.7508,0.136133,-421.755962,-421.748574,-421.747629,-421.787527,29.318,-1692.5273149441,-1703.0010676631,-1712.483356162,-1576.194676452 +gdb_12410,CC1CCCCC1C,2.61912,1.88829,1.35501,0.0798,84.2,-0.2835,0.0775,0.361,1053.5916,0.22559,-314.305264,-314.296681,-314.295737,-314.337521,34.201,-2213.0485404801,-2228.992916661,-2242.627432213,-2053.305456877 +gdb_93614,CC1OCC(C#C)C1=O,2.74253,1.31655,1.0485,1.5305,74.4,-0.2429,-0.0322,0.2107,1169.4982,0.133996,-421.813422,-421.804572,-421.803628,-421.847314,32.604,-1728.5839820841,-1738.140316645,-1747.623232653,-1613.7115570351 +gdb_130559,C#CC(=O)n1ncnn1,3.78815,1.37201,1.00721,1.5701,66.04,-0.3021,-0.1032,0.1989,1052.3054,0.065499,-447.676649,-447.669421,-447.668476,-447.709136,25.186,-1185.359480928,-1190.600436096,-1196.5247485651,-1108.741887046 +gdb_39652,C1OCC1N1C2CC1C2,4.37125,1.10558,1.02201,2.3823,79.64,-0.2183,0.0805,0.2988,1215.5945,0.172112,-403.035101,-403.027533,-403.026589,-403.067633,29.702,-1855.075991286,-1868.102450617,-1879.36435464,-1719.2416280921 +gdb_81146,CC1N2CC1(CC2)C#N,2.51286,1.62944,1.21767,3.0509,79.66,-0.2476,0.0197,0.2673,1070.7012,0.16171,-382.057491,-382.049609,-382.048665,-382.089651,30.985,-1857.1975992151,-1869.138467976,-1879.807375994,-1727.763200312 +gdb_116043,OCC1CCC=CC1O,2.7649,1.28016,0.98693,2.9541,79.65,-0.2508,0.0071,0.2579,1242.7612,0.184189,-424.237278,-424.228424,-424.22748,-424.270613,34.432,-1993.8721969601,-2006.9802324611,-2018.835132489,-1851.9083258541 +gdb_98515,CNC(=O)C1(CN1)C=O,2.30017,1.48821,0.97664,1.404,71.89,-0.2587,-0.044,0.2148,1199.2006,0.13552,-455.166246,-455.157054,-455.156109,-455.20078,32.425,-1652.433254898,-1661.773726363,-1671.256014862,-1537.347476789 +gdb_25680,CC#CC1=CNC(=N)O1,5.92305,0.77741,0.69018,3.5847,87.02,-0.189,-0.0114,0.1776,1584.3705,0.112105,-416.814081,-416.805186,-416.804242,-416.849548,31.221,-1568.46502059,-1576.2153842491,-1584.512308247,-1467.5916938221 +gdb_72100,CC12OC3COC1C2O3,2.91802,1.8146,1.65315,0.8158,66.53,-0.2249,0.0738,0.2987,896.7978,0.13715,-458.93931,-458.932329,-458.931385,-458.970455,27.791,-1670.9039823131,-1681.632503686,-1691.115419694,-1554.0517663691 +gdb_44245,N=C1OC2C1COC2=N,3.37251,1.49063,1.20549,2.381,67.99,-0.2742,-0.01,0.2642,1004.5763,0.114819,-453.95392,-453.946865,-453.945921,-453.985874,26.624,-1519.539398878,-1528.4437515881,-1536.740675586,-1416.2056093211 +gdb_53091,CC#CC1=CCOCC1,4.87092,0.77157,0.68412,1.5308,92.16,-0.2177,-0.0094,0.2083,1659.9166,0.159178,-385.880436,-385.871188,-385.870244,-385.916305,33.016,-1906.969103059,-1918.0534220351,-1928.722330053,-1780.2223252031 +gdb_117697,COCC(C)(O)CC#C,4.32338,0.78279,0.77179,2.7092,81.73,-0.254,0.0532,0.3072,1573.4668,0.178001,-424.18448,-424.17344,-424.172496,-424.22059,40.011,-1960.7409767781,-1972.4772776051,-1984.3321776331,-1820.5184431471 +gdb_16677,CC1=CC2OC1C2=O,3.62842,1.92922,1.69507,2.6313,63.73,-0.2529,-0.005,0.2478,807.9988,0.106596,-382.51599,-382.509231,-382.508287,-382.546968,25.364,-1446.133396058,-1454.335566197,-1462.040121699,-1351.93048996 +gdb_99942,CCC(C)(O)C#CC=O,3.48776,0.69113,0.67028,3.1638,84.6,-0.2685,-0.0636,0.2049,1749.6781,0.154762,-423.008183,-422.997191,-422.996247,-423.045292,38.104,-1850.455642519,-1860.44495829,-1871.113866308,-1724.230952151 +gdb_108330,CCC12CCC1C1NC21,2.6574,1.48658,1.23418,1.5712,85.17,-0.2212,0.0797,0.301,1137.8962,0.195151,-367.150387,-367.142067,-367.141123,-367.182922,33.488,-2063.7522267091,-2078.0845322691,-2090.532428302,-1914.8048079421 +gdb_21222,CNc1cc(on1)N,5.49863,1.34952,1.10213,3.2931,65.44,-0.2014,0.0307,0.2321,1043.093,0.119888,-395.972302,-395.964448,-395.963504,-396.004543,28.712,-1422.651381769,-1431.053727279,-1439.351278786,-1321.887241567 +gdb_21049,Cn1nc(c(n1)O)O,3.70845,1.89548,1.26552,1.8303,57.9,-0.2098,0.0044,0.2142,894.3614,0.095968,-431.91801,-431.910449,-431.909505,-431.949929,26.919,-1252.249430292,-1259.057902942,-1266.169462439,-1164.398170292 +gdb_79392,CC12CC3C1C(O)C23O,2.16818,1.72212,1.5313,1.6585,75.31,-0.2418,0.0554,0.2972,1005.5088,0.157549,-422.953116,-422.944323,-422.943379,-422.986005,33.88,-1815.9006044161,-1827.2698124781,-1837.938720496,-1687.0278260681 +gdb_99304,CNC(=O)OCC1CO1,4.86598,0.73602,0.71681,1.3187,70.58,-0.2542,0.0609,0.3151,1625.9878,0.146268,-476.236343,-476.226491,-476.225547,-476.272924,33.382,-1708.348071852,-1718.162940121,-1728.238852134,-1587.913407027 +gdb_57871,CC(O)C(=O)C(C)C=O,2.25467,1.20476,0.9101,2.0301,73.34,-0.262,-0.0605,0.2015,1323.3359,0.154952,-460.19274,-460.182141,-460.181197,-460.229222,36.861,-1829.5909682691,-1839.826267568,-1850.495175586,-1702.716806086 +gdb_7076,CN(CC=O)CC#N,6.55607,0.88539,0.84234,2.142,66.75,-0.2535,-0.0419,0.2116,1302.3826,0.128057,-379.918912,-379.909973,-379.909029,-379.953253,30.374,-1537.752847603,-1546.363526101,-1555.254073613,-1431.929102334 +gdb_87640,CC1CC11NC(=N)C1O,2.71982,1.25284,1.10212,2.9543,78.4,-0.2294,0.0226,0.2521,1196.9195,0.157973,-419.179373,-419.169985,-419.169041,-419.21347,34.945,-1797.00379839,-1807.999011088,-1818.667919106,-1668.528860748 +gdb_92847,OC1CC=C2COC2C1,3.53193,1.25118,0.97883,2.7739,77.79,-0.2385,0.0133,0.2518,1194.3537,0.160649,-423.006269,-422.99843,-422.997485,-423.038401,30.955,-1849.254590293,-1861.222441941,-1871.89072245,-1719.9067876321 +gdb_87384,CC1OC11C(C)OC1=O,2.26579,1.57506,1.08141,4.6268,69.17,-0.2673,-0.012,0.2553,1136.8183,0.133847,-458.973423,-458.964675,-458.963731,-459.006843,31.931,-1692.3101968301,-1701.9299098001,-1711.412825808,-1576.8855638611 +gdb_40072,C1NC11CC2OCC2=C1,4.60092,1.18551,1.05691,2.2003,80.16,-0.2261,-0.0076,0.2186,1147.3283,0.149282,-401.88269,-401.875424,-401.87448,-401.91437,29.01,-1759.779337001,-1771.2181985621,-1781.294110575,-1636.781297911 +gdb_34597,N#CC1=CCC2CC1O2,3.64689,1.32175,1.1365,4.7424,76.1,-0.2581,-0.0533,0.2048,1067.3256,0.126693,-400.752365,-400.745421,-400.744477,-400.783761,27.308,-1678.34184649,-1688.2056604611,-1697.095580464,-1568.5365566161 +gdb_68055,CC12CC(C)(N1)C2C#N,2.00527,1.82534,1.14516,5.3436,81.4,-0.25,0.0272,0.2771,1127.1097,0.158814,-382.034589,-382.025789,-382.024845,-382.067622,33.591,-1842.826388097,-1854.191203596,-1864.860111614,-1713.939804551 +gdb_72066,CC12CC3CN1C23C=O,2.55167,1.69795,1.33709,3.9247,78.23,-0.2425,-0.0347,0.2078,1017.4407,0.147139,-401.897819,-401.889803,-401.888858,-401.930274,30.476,-1769.2729206621,-1780.241150473,-1790.316434977,-1646.7612010471 +gdb_1105,CC(C)C(C)(C)O,3.0668,2.21152,1.83806,1.3142,70.16,-0.26,0.0673,0.3273,851.0397,0.192033,-312.133805,-312.124516,-312.123572,-312.16637,35.288,-1872.971292948,-1885.8057345251,-1897.661889571,-1735.663538622 +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_60625,CC1OC1C([NH3+])C([O-])=O,3.04287,1.07699,0.85691,6.2257,68.19,-0.2573,0.0091,0.2664,1334.0343,0.146503,-476.230338,-476.22093,-476.219986,-476.265358,33.976,-1704.5798803071,-1714.6733625721,-1724.749274585,-1583.1656739331 +gdb_14241,CN1CC2C1CN2C,5.26288,1.44881,1.26281,1.3854,77.47,-0.2004,0.0877,0.2882,1036.4535,0.17692,-345.121438,-345.113373,-345.112428,-345.153554,30.481,-1800.830348272,-1813.5443081211,-1824.806212144,-1667.124495606 +gdb_10065,COC(CO)C#CC,2.98655,1.12832,0.85222,2.6608,73.62,-0.2496,0.0354,0.285,1357.7237,0.150909,-384.901043,-384.89094,-384.889996,-384.93767,33.978,-1687.0723792071,-1696.7303702261,-1706.806909748,-1569.6723479061 +gdb_77953,CC1C2C(C#C)C1N2C,2.62564,1.39864,1.02917,0.4609,88.23,-0.2184,0.0378,0.2562,1217.7796,0.16901,-365.893658,-365.884624,-365.88368,-365.92683,35.068,-1902.9950885621,-1915.1022472081,-1926.364151231,-1767.8183548001 +gdb_110635,CCC1C2C3OC3C12O,2.43908,1.42232,1.09249,0.8656,74.65,-0.2284,0.0568,0.2852,1179.3902,0.156956,-422.933322,-422.924553,-422.923609,-422.96795,33.53,-1803.47969127,-1814.8639595481,-1825.532867566,-1675.698151073 +gdb_17748,CC12OC3C4C(C14)C23,4.00345,2.55234,2.13993,1.6095,66.22,-0.2412,0.0903,0.3315,699.5839,0.13115,-346.526423,-346.520523,-346.519579,-346.555965,24.657,-1589.0134303041,-1599.532363671,-1608.422911183,-1480.794483182 +gdb_92280,CC1CC2N=COC2O1,2.70832,1.65889,1.55763,1.1019,70.07,-0.2594,0.0162,0.2756,954.6575,0.150248,-439.120517,-439.113169,-439.112224,-439.152518,28.49,-1772.3420671811,-1783.7288454951,-1793.8041299991,-1649.289434808 +gdb_120452,CC1CN(CCO)C1=O,2.44337,1.22372,1.15847,3.3568,76.46,-0.2415,0.0261,0.2676,1216.8901,0.17062,-440.307716,-440.298041,-440.297096,-440.343447,34.578,-1889.4685045581,-1901.1721749171,-1912.433451431,-1755.3855189831 +gdb_9495,CC1OCC1(O)C#N,3.16756,1.67046,1.52221,2.1603,61.9,-0.2705,0.0021,0.2726,894.3719,0.11705,-399.787092,-399.778857,-399.777913,-399.819888,29.339,-1467.305549718,-1475.469441808,-1483.766993315,-1367.249867177 +gdb_10802,CC1=CCC(=N)OC1,4.72595,1.51236,1.20046,3.5102,72.55,-0.2472,0.0118,0.2589,1005.7081,0.142756,-363.887757,-363.879931,-363.878987,-363.920521,28.595,-1666.8069760521,-1677.0052523201,-1686.488795837,-1553.6162751231 +gdb_75238,C1CC12CN=C(C2=O)N,3.04287,1.50421,1.10047,0.773,76.32,-0.2363,-0.0498,0.1865,1090.5606,0.137279,-418.041141,-418.033026,-418.032081,-418.073677,31.188,-1710.604594216,-1720.621520383,-1730.103808882,-1594.521076797 +gdb_22280,C1C(=NO)CN1C(=O)N,4.76801,0.86824,0.75418,3.1586,70.95,-0.2446,-0.0074,0.2372,1424.5793,0.123821,-471.176422,-471.167571,-471.166627,-471.210388,32.266,-1510.214615138,-1518.879886919,-1527.769806922,-1401.1497858841 +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_58976,CC(O)C1=CC(=N)OC1,3.63265,1.02257,0.8386,2.6929,77.98,-0.2439,-0.0323,0.2116,1357.5939,0.147624,-439.110098,-439.101322,-439.100378,-439.143967,32.659,-1765.8040509101,-1776.294746372,-1786.370658385,-1643.9236053491 +gdb_91572,OC1CC2NC12CC#N,2.9571,1.25007,1.04592,5.3139,72.37,-0.2526,0.0223,0.2748,1158.9341,0.13637,-417.973157,-417.964841,-417.963897,-418.006658,31.131,-1667.9440223601,-1677.834819218,-1687.317735226,-1552.4660511261 +gdb_2508,COC(C#C)C#C,3.33382,2.32693,1.43506,1.2257,61.73,-0.2688,0.007,0.2758,820.8154,0.097903,-307.221351,-307.21338,-307.212436,-307.253368,27.979,-1301.7686755181,-1308.321752005,-1315.433939011,-1217.600893348 +gdb_72152,CC12CC3CC1CC3C2,2.53988,1.84551,1.73514,0.0072,87.33,-0.2742,0.0928,0.367,974.8079,0.211174,-351.16414,-351.157321,-351.156377,-351.194692,30.504,-2220.98652933,-2237.1499061521,-2250.19079819,-2064.417386249 +gdb_19759,OC1C2C3CC1OC23,3.6964,2.27158,2.20012,0.7266,61.87,-0.2286,0.0685,0.2971,708.0457,0.13334,-383.729424,-383.723567,-383.722623,-383.759014,24.429,-1579.7225320501,-1590.267820795,-1599.158368307,-1471.2776816881 +gdb_63931,CC1(C)CC2CCC12O,2.31416,1.5369,1.38544,1.2323,84.81,-0.2356,0.0711,0.3066,1117.7566,0.204659,-388.273843,-388.264464,-388.26352,-388.307336,37.376,-2153.1502963941,-2167.7066226671,-2180.747514705,-1998.1706336101 +gdb_28088,c1c(nc([nH]1)O)NC=N,5.59526,0.95896,0.81865,0.9442,71.5,-0.181,0.028,0.2091,1312.2574,0.115032,-450.172602,-450.164538,-450.163594,-450.205257,30.371,-1495.889212177,-1504.159780797,-1512.456704795,-1392.635116263 +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_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_116047,COC1CCC=CC=C1,3.01577,1.15967,0.90674,0.8752,88.56,-0.2151,-0.0221,0.193,1339.1366,0.183526,-387.092365,-387.083546,-387.082602,-387.126116,33.55,-2039.613838006,-2052.744463831,-2064.599363859,-1898.1670343161 +gdb_38811,C1C2CC3OC=NC3C12,3.01762,1.84617,1.50261,1.8172,73.26,-0.2481,0.0243,0.2723,916.4193,0.151681,-401.964884,-401.958319,-401.957375,-401.995879,26.815,-1811.3568117471,-1823.235557117,-1833.31146913,-1687.928928992 +gdb_88049,OC1CC11COC1C#C,2.39743,1.36504,1.10323,3.1235,74.63,-0.2506,0.0188,0.2694,1149.3969,0.133481,-421.739355,-421.730512,-421.729568,-421.773099,32.917,-1682.106272981,-1691.667000105,-1701.149916113,-1567.1409766001 +gdb_123206,COCCCOCC#C,10.22267,0.42025,0.40882,2.2172,84.07,-0.2534,0.0329,0.2863,2611.0435,0.178413,-424.163152,-424.15189,-424.150946,-424.201224,37.986,-1947.3574648261,-1958.9544586551,-1970.809358683,-1808.3661038531 +gdb_28430,Cc1ccc(c(c1)N)N,3.09893,1.30254,0.92518,1.1326,89.59,-0.1826,0.0188,0.2015,1267.0134,0.161561,-382.146301,-382.137468,-382.136523,-382.179825,34.214,-1912.926673505,-1924.2707812071,-1934.939061716,-1784.3481968781 +gdb_124035,c1c2c([nH]n1)OCC=C2,3.7946,1.62844,1.15826,2.4227,74.32,-0.1964,-0.0082,0.1882,988.2335,0.11663,-416.829493,-416.822896,-416.821952,-416.86047,25.948,-1578.1361892981,-1587.3285686391,-1595.625492637,-1474.44534712 +gdb_41650,C1CN2C3C4C3C2C4O1,3.15632,2.08319,1.68758,0.9852,73.09,-0.2041,0.0915,0.2957,847.0022,0.151387,-401.881912,-401.875923,-401.874979,-401.911863,26.016,-1759.291134999,-1771.5313255531,-1781.607237566,-1635.208132848 +gdb_120702,CCCN1CC1C(C)=O,3.18416,0.83673,0.74893,1.6121,85.65,-0.2261,-0.0233,0.2028,1644.565,0.1918,-404.344331,-404.33386,-404.332916,-404.380653,37.402,-2048.777979442,-2061.7598856341,-2074.207781667,-1901.950913586 +gdb_61569,NC(=O)C(O)CC1CN1,2.81654,1.09447,0.8466,3.1843,72.06,-0.2585,0.017,0.2755,1349.8312,0.159761,-456.3492,-456.339985,-456.339041,-456.383569,34.53,-1766.89591657,-1777.999060816,-1788.667968834,-1638.335637704 +gdb_27686,Cc1cc(oc1C#C)C,2.73689,1.31615,0.89866,1.3477,89.53,-0.2026,-0.0112,0.1914,1283.9983,0.133852,-384.708499,-384.699298,-384.698354,-384.742392,33.585,-1799.4197080401,-1808.7564144511,-1818.239330459,-1684.8039341721 +gdb_66975,OC12C3OC(C13)C2C#N,2.65921,1.73977,1.30491,3.9951,64.74,-0.2462,0.0126,0.2588,945.7163,0.10065,-436.616021,-436.608914,-436.60797,-436.647559,27.512,-1456.4515265451,-1464.435323552,-1472.139251545,-1359.850281049 +gdb_24585,c1coc(n1)C2CCC2,4.92272,1.00193,0.95823,1.1053,78.79,-0.2331,0.0063,0.2393,1276.0144,0.150049,-401.974543,-401.966934,-401.96599,-402.008495,28.429,-1817.417921178,-1828.641547152,-1838.717459165,-1695.845582536 +gdb_746,Cn1cncn1,9.51162,3.77655,2.75015,3.1995,47.14,-0.2624,0.0091,0.2716,463.9201,0.0876,-281.495234,-281.490084,-281.48914,-281.523946,17.404,-1068.00149273,-1074.545784091,-1080.472606596,-996.904095521 +gdb_121750,CCNC(=O)NCCO,4.19216,0.62381,0.56327,3.8145,78.98,-0.2329,0.0658,0.2987,2005.444,0.181428,-457.580953,-457.569774,-457.56883,-457.619376,38.482,-1911.980389933,-1923.628211991,-1935.483112019,-1772.593070781 +gdb_91894,OC1CC2CN2C(=O)C1,2.6612,1.51501,1.06864,3.0901,72.26,-0.2432,0.0036,0.2468,1113.2022,0.148771,-439.094016,-439.086034,-439.085089,-439.126698,30.802,-1755.7124511721,-1766.7013887801,-1776.776673284,-1633.087152428 +gdb_103821,[NH3+]CC1(O)CC1C([O-])=O,2.83426,1.14564,0.97082,14.6049,71.25,-0.1616,-0.0229,0.1387,1237.0915,0.147023,-476.167199,-476.157923,-476.156979,-476.201471,34.307,-1664.9595895561,-1675.1359030091,-1685.2118150221,-1543.0760064501 +gdb_105998,COC12C3C4N3C1C24O,2.76058,1.69656,1.2753,0.7115,68.04,-0.208,0.0588,0.2668,999.4929,0.122252,-437.729484,-437.721655,-437.720711,-437.761844,29.808,-1527.3079602981,-1536.615801295,-1545.505721298,-1417.8515654281 +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_132837,C#Cc1cncnc1F,3.05553,1.55256,1.02947,1.7909,72.8,-0.2626,-0.064,0.1987,1037.2989,0.078004,-439.657878,-439.650896,-439.649952,-439.68951,25.987,-1374.229022275,-1380.514152419,-1387.032088402,-1291.092864901 +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_27020,Cc1c(oc(=O)o1)C#N,2.9211,1.37979,0.94264,3.9431,65.14,-0.2669,-0.0611,0.2058,1128.0918,0.07701,-472.689827,-472.682189,-472.681245,-472.722357,27.008,-1366.4322229501,-1372.3050796811,-1378.8230156641,-1283.5684044821 +gdb_27536,CC1=NC(=CO1)C1CN1,4.10576,1.07605,0.91319,2.3782,76.45,-0.2218,0.0029,0.2247,1279.74,0.137424,-418.023683,-418.015573,-418.014629,-418.057034,29.591,-1699.649542094,-1709.6696058061,-1719.152521814,-1584.07744451 +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_21230,CNCc1ncon1,7.44668,1.12177,0.9896,1.2516,62.97,-0.2274,-0.024,0.2034,1143.396,0.119903,-395.965985,-395.958489,-395.957544,-395.998654,26.026,-1418.687407416,-1427.314401148,-1435.611325146,-1318.191841066 +gdb_47136,N=C1OCC=C1C1CC1,3.33135,1.3147,1.02445,2.712,82.34,-0.2337,-0.0222,0.2115,1173.6093,0.149463,-401.964604,-401.956846,-401.955902,-401.997078,29.996,-1811.181109227,-1822.31123636,-1832.387148373,-1688.681312283 +gdb_36487,N#CCC1CCC2CC12,3.86603,1.01393,0.88244,4.151,82.23,-0.279,0.0396,0.3186,1328.6876,0.173337,-366.036726,-366.028573,-366.027629,-366.069833,31.538,-1992.771546174,-2005.431540249,-2016.693444272,-1857.554024327 +gdb_49032,O=CC12CCN1C2C#N,2.80179,1.3935,1.127,3.3868,71.56,-0.2671,-0.0669,0.2001,1073.7401,0.112147,-416.776716,-416.768756,-416.767812,-416.809524,28.884,-1545.0181468051,-1553.3552313791,-1561.652155377,-1442.4762736061 +gdb_129366,N=COCC1=NON=C1,6.37401,0.7675,0.69725,4.0231,66.03,-0.2831,-0.0534,0.2297,1501.3814,0.100384,-469.949663,-469.941443,-469.940499,-469.985662,27.29,-1368.263921721,-1375.548046193,-1383.251974186,-1273.845780036 +gdb_109551,CN1C(CO)C(O)C1=N,2.18388,1.47679,0.97678,2.714,74.75,-0.22,0.0372,0.2571,1222.2742,0.157705,-456.323343,-456.313023,-456.312079,-456.359591,35.808,-1750.6704163571,-1761.080163158,-1771.749071176,-1623.289226902 +gdb_56488,CC(C#C)C(C#C)C#N,2.1379,1.40934,0.88197,3.9375,80.88,-0.2764,0.0043,0.2807,1266.9584,0.120649,-363.553088,-363.543231,-363.542287,-363.58793,35.461,-1689.9695882601,-1698.0060960231,-1706.896016026,-1582.582718072 +gdb_124099,C1c2c(onn2)OCO1,3.70448,1.64982,1.17834,4.011,60.26,-0.2482,-0.0347,0.2134,941.9511,0.090563,-489.849817,-489.843213,-489.842269,-489.880934,24.709,-1317.880596602,-1325.290222874,-1332.4011548621,-1227.1365201121 +gdb_75276,CC1=CCC2C1CC2=O,2.85087,1.44569,1.14264,2.8649,81.32,-0.2376,-0.0177,0.2199,1122.0355,0.159459,-385.921928,-385.913845,-385.912901,-385.954711,31.239,-1933.005706487,-1944.8210734481,-1955.489981466,-1804.322435857 +gdb_76971,CC1C(C=O)C1C1CC1,2.20199,1.15603,0.8804,3.4683,85.25,-0.2388,-0.0141,0.2246,1397.4015,0.181289,-387.074947,-387.065409,-387.064464,-387.109975,35.176,-2028.6838862441,-2041.363333098,-2053.217605617,-1888.0384115471 +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_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_44218,O=C1OC2C1C=CC2=O,3.51803,1.48905,1.19369,4.0292,64.22,-0.2635,-0.0822,0.1813,970.0027,0.090454,-456.60969,-456.603068,-456.602124,-456.641083,24.869,-1464.7497055611,-1472.1492916891,-1479.260223677,-1374.7950353931 +gdb_60058,CC(C)CC1(COC1)C,2.90824,0.92682,0.89504,2.0071,88.24,-0.2418,0.0644,0.3061,1499.0233,0.227269,-389.480721,-389.470154,-389.46921,-389.516242,39.544,-2282.6254833821,-2298.2134344511,-2312.440318499,-2115.547447078 +gdb_95489,CC1OCC=CC(=N)O1,2.25091,1.72892,1.03137,3.2493,78.45,-0.246,-0.0325,0.2135,1151.3669,0.1483,-439.102161,-439.093931,-439.092986,-439.135094,31.214,-1760.8235119771,-1771.656827353,-1781.732111857,-1638.3557179921 +gdb_106933,CCC12COC(=O)C1O2,4.25614,1.11533,0.99459,4.8512,68.26,-0.261,-0.0118,0.2492,1204.095,0.135531,-458.987991,-458.979798,-458.978854,-459.021125,30.253,-1701.4517479421,-1711.419728407,-1720.9026444151,-1585.847647399 +gdb_33458,C#CC1(CN1)C1COC1,2.81811,1.29812,1.01371,2.9689,77.82,-0.2396,0.0296,0.2692,1187.4146,0.147057,-401.857328,-401.84864,-401.847696,-401.891269,32.176,-1743.864453743,-1754.410997506,-1764.486909519,-1622.2852125021 +gdb_1175,CCC(C)(C)C#N,3.79027,1.82065,1.7122,4.0456,67.68,-0.3113,0.0438,0.3551,852.1125,0.158537,-289.87152,-289.862881,-289.861937,-289.903922,31.282,-1696.799396216,-1707.3760604111,-1717.453227442,-1579.3937173341 +gdb_104524,CCC1(COC1)CC#C,2.19564,1.31016,0.9788,2.0812,83.53,-0.2413,0.0489,0.2902,1296.7903,0.180563,-387.037057,-387.027217,-387.026273,-387.071987,36.372,-2004.9075702341,-2017.3975093701,-2029.252409398,-1864.2005996551 +gdb_21897,c1c(c(n[nH]1)O)C=O,3.61271,1.8737,1.2338,3.7757,59.05,-0.2447,-0.0402,0.2045,879.4657,0.085509,-414.69377,-414.687102,-414.686157,-414.72473,24.343,-1260.48360339,-1266.964516342,-1273.482452325,-1179.0241500641 +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_37090,C1CC11C2OC2C11CN1,2.17052,2.0132,1.31436,2.0242,75.74,-0.2411,0.0644,0.3055,1008.262,0.147376,-401.853086,-401.845488,-401.844544,-401.885001,30.264,-1741.2025605651,-1752.433089138,-1762.509001151,-1618.35198609 +gdb_71713,CC12CC3C4C1N4C23C,2.28281,2.05177,1.74897,1.774,81.03,-0.2227,0.0816,0.3043,940.2279,0.171227,-365.945478,-365.937775,-365.936831,-365.976976,31.386,-1935.512604942,-1948.4549780671,-1959.71688209,-1799.2854211141 +gdb_103054,COC1(C#N)C2CCC12,2.617,1.50384,1.15457,3.8297,76.86,-0.2678,0.0172,0.285,1104.5772,0.147237,-401.918244,-401.909653,-401.908709,-401.951419,31.866,-1782.089791987,-1792.697204123,-1802.773116136,-1660.0298788521 +gdb_57210,CC(C([O-])=O)C1(C)C[NH2+]1,2.34365,1.37516,1.11668,5.3907,74.59,-0.2522,0.0213,0.2735,1180.883,0.170359,-440.309409,-440.300012,-440.299068,-440.343499,35.252,-1890.5308772951,-1902.408995156,-1913.670899179,-1755.4181494511 +gdb_49449,O=CN1C2C3COC2C13,5.12486,1.17837,1.12482,3.0545,70.05,-0.2384,0.0118,0.2503,1071.6392,0.125481,-437.832863,-437.82612,-437.825176,-437.864259,26.297,-1592.179213209,-1602.1685289801,-1611.058448983,-1482.117899663 +gdb_6130,CC1(C)CC(O)C1O,3.0582,1.69048,1.41935,1.1737,70.46,-0.2466,0.0585,0.3051,979.6012,0.175315,-386.132719,-386.123649,-386.122704,-386.16568,34.553,-1832.1085343771,-1844.1918476811,-1855.453751704,-1699.0370933101 +gdb_112836,CCC1CC(C)C2OC12,2.88986,1.14924,0.93513,1.744,85.01,-0.253,0.0877,0.3407,1370.1286,0.20618,-388.299757,-388.290566,-388.289622,-388.333613,35.393,-2169.4115646201,-2184.0858625851,-2197.126754623,-2014.6596876031 +gdb_7311,CC(OC=O)C(C)=O,3.58458,1.28429,1.00035,1.5583,62.95,-0.2606,-0.0316,0.229,1130.2382,0.126477,-420.921548,-420.912306,-420.911362,-420.956836,31.209,-1563.606218403,-1572.0267616741,-1580.917309186,-1458.480890651 +gdb_132608,c1cc(c(cc1N)F)O,3.12906,1.31572,0.92715,2.1596,73.22,-0.1899,0.002,0.1919,1167.3846,0.113229,-461.975484,-461.967707,-461.966763,-462.007353,30.658,-1585.1153443961,-1593.567263117,-1601.8641871151,-1482.123547244 +gdb_28101,CC1=Cc2c(nco2)C1,5.05125,1.22996,1.00133,2.0068,79.72,-0.2002,-0.0208,0.1794,1145.8475,0.125916,-400.787759,-400.780539,-400.779595,-400.819333,27.748,-1700.5519000361,-1710.2425215231,-1719.132441526,-1590.8583067641 +gdb_106806,CCC12CC1(C)CCO2,2.3542,1.48874,1.10378,1.2953,85.54,-0.221,0.0836,0.3046,1230.2335,0.205625,-388.296383,-388.287028,-388.286084,-388.330012,36.314,-2167.2943492541,-2181.8657357431,-2194.906627781,-2012.4000276941 +gdb_89501,CC1OC2(C)CCC2=C1,2.85526,1.44216,1.209,1.2034,85.73,-0.2244,0.0097,0.2341,1143.5011,0.181933,-387.076545,-387.067914,-387.06697,-387.109332,34.107,-2029.6866456261,-2042.935243143,-2054.790143171,-1887.63492326 +gdb_119264,CCCC1(CC1)COC,1.76288,1.10034,0.76409,0.9562,90.33,-0.2509,0.0799,0.3308,1647.8138,0.227019,-389.475155,-389.464089,-389.463145,-389.512248,39.941,-2279.132768288,-2294.4075923661,-2308.634476414,-2113.0411761321 +gdb_70256,CC12CC1CC(C2)C#C,3.63151,1.0777,0.94796,0.8268,88.75,-0.2555,0.0576,0.3132,1311.6684,0.182662,-349.932411,-349.923643,-349.922699,-349.965343,34.873,-2075.917116183,-2089.0803724761,-2100.935272504,-1934.2124062941 +gdb_67836,CC12C=CCC1C1CC21,2.23423,2.02363,1.51974,0.222,86.2,-0.2358,0.0274,0.2632,996.8968,0.184211,-349.940249,-349.932662,-349.931717,-349.971631,31.73,-2080.835531725,-2094.7398761471,-2106.594148666,-1938.1581828861 +gdb_56215,[O-]C(=O)C[NH2+]C1CCC1,3.58067,0.88024,0.82459,5.2852,75.4,-0.2452,0.0216,0.2668,1454.5932,0.171836,-440.302628,-440.293683,-440.292739,-440.337646,32.933,-1886.2757387661,-1898.437490695,-1909.699394718,-1751.745339274 +gdb_116256,COC1CCOC1C#C,2.11728,1.5637,1.11281,1.0767,76.47,-0.2506,0.0336,0.2843,1164.4994,0.158016,-422.978012,-422.968634,-422.96769,-423.013,33.698,-1831.52306848,-1842.525183777,-1853.194091795,-1703.967431523 +gdb_3587,C1C2CC3OC3C12,4.73112,3.26011,2.57156,1.8629,58.88,-0.2538,0.083,0.3368,579.4512,0.127339,-308.493663,-308.488413,-308.487469,-308.522312,21.576,-1472.3042864121,-1482.341920376,-1490.640099392,-1372.652092158 +gdb_7211,CC#CC(=O)N(C)C,4.16316,1.12378,0.8999,3.8024,77.92,-0.2371,-0.0136,0.2235,1293.9204,0.139559,-363.867583,-363.857561,-363.856617,-363.904214,32.933,-1654.1476094861,-1662.96787599,-1672.451419507,-1543.3834858601 +gdb_41420,C1OC23CCN4C(C24)C13,3.30836,1.91714,1.54842,1.2281,73.41,-0.2321,0.0742,0.3063,887.7851,0.15064,-401.877909,-401.871623,-401.870678,-401.908197,26.638,-1756.779216472,-1768.8330368531,-1778.908321357,-1632.9076848541 +gdb_40346,C1OC1C12C3CC1OC23,3.63615,1.29771,1.23418,1.0515,71.8,-0.2336,0.0746,0.3082,1056.9231,0.136268,-421.725601,-421.718477,-421.717533,-421.757788,27.608,-1673.4755141951,-1684.1149292901,-1693.597845298,-1557.5331863011 +gdb_68071,CC12CC(O)(C1)CC=C2,2.59397,1.68213,1.23148,1.2757,83.13,-0.2343,0.0204,0.2547,1083.3516,0.183076,-387.097468,-387.089301,-387.088357,-387.129194,34.067,-2042.816016433,-2056.355778126,-2068.210678154,-1900.098507018 +gdb_4514,c1(c(nc([nH]1)O)O)N,3.64727,1.82853,1.22591,0.4737,56.01,-0.1802,0.0607,0.2409,902.6272,0.096888,-431.952627,-431.945029,-431.944084,-431.984066,28.332,-1273.971909345,-1280.757164162,-1287.86809615,-1185.819445025 +gdb_81230,OC1C2CC11OCC1C2,2.52637,1.88285,1.44422,3.1184,74.54,-0.2388,0.0653,0.304,964.4126,0.161359,-422.950996,-422.943926,-422.942981,-422.981946,29.705,-1814.570285336,-1827.0206914051,-1837.688971914,-1684.4807670371 +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_99637,CCC(C#N)C1CC1C,2.26757,1.11363,0.85858,3.8788,86.61,-0.2835,0.0368,0.3203,1456.9867,0.193146,-367.227346,-367.217018,-367.216074,-367.263085,37.48,-2112.04469184,-2125.116959328,-2137.564855361,-1965.107811909 +gdb_51467,N=COC1C2COCC12,3.12923,1.22,1.14388,4.3421,73.82,-0.2451,0.0204,0.2656,1145.4023,0.148512,-439.060622,-439.052492,-439.051548,-439.09415,29.753,-1734.7574156261,-1745.653481902,-1755.729393915,-1612.662989496 +gdb_15149,CC#CC#CC1CC1,12.5895,0.61947,0.61732,0.3397,96.22,-0.2162,-0.0013,0.2149,1828.4545,0.129238,-309.418301,-309.409421,-309.408476,-309.453456,30.542,-1657.841754969,-1666.4913390251,-1675.381259028,-1553.4010395361 +gdb_20306,C#Cc1cncnn1,6.18977,1.63033,1.29044,2.6219,68.28,-0.2448,-0.0834,0.1614,852.5439,0.072888,-356.412569,-356.406345,-356.405401,-356.442996,22.771,-1208.774979263,-1214.646580976,-1220.572148463,-1133.870484951 +gdb_20085,CC1C(C2CN2)N1C,3.31555,1.4675,1.22427,0.5532,76.2,-0.2139,0.0789,0.2927,1075.5529,0.176693,-345.120281,-345.111392,-345.110448,-345.153984,32.35,-1800.104320359,-1812.3012127921,-1823.563744324,-1667.394324476 +gdb_129341,N=COC1=CN=CN=N1,5.59292,1.02767,0.86815,0.3214,70.87,-0.2512,-0.0856,0.1656,1227.6527,0.090338,-448.927777,-448.920422,-448.919478,-448.961055,25.67,-1342.601941166,-1349.540308179,-1356.651240167,-1253.109745131 +gdb_53276,CC#CC1NC1C(C)=O,2.46239,0.99556,0.83392,2.9184,82.9,-0.236,-0.0166,0.2195,1453.8861,0.144724,-401.917583,-401.907362,-401.906418,-401.954792,35.07,-1781.675008538,-1791.259581004,-1801.335493017,-1662.146466709 +gdb_4927,Cc1[nH]cc(n1)OC,4.6964,1.48576,1.14487,2.668,68.56,-0.1869,0.0353,0.2222,1030.7271,0.130806,-379.9601,-379.951836,-379.950892,-379.99376,28.937,-1563.598688295,-1572.632935368,-1581.52348288,-1457.347609397 +gdb_113890,CCC1CC1OC(C)=O,2.86362,0.90245,0.82312,1.786,80.14,-0.2629,0.0164,0.2793,1536.6044,0.179798,-424.256207,-424.245766,-424.244822,-424.293823,36.547,-2005.7503148211,-2017.8624935391,-2029.717393567,-1866.472809744 +gdb_102068,COC(C=O)C(C)C#C,2.12467,1.29227,0.85607,1.8544,78.77,-0.2427,-0.032,0.2107,1356.7843,0.154237,-422.987446,-422.976569,-422.975625,-423.024247,37.558,-1837.442988386,-1847.504467692,-1858.17337571,-1711.025025246 +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_114707,OCC1CC2CC2(O)C1,3.57825,1.03173,0.96113,1.0066,77.73,-0.2367,0.0746,0.3113,1296.2153,0.182758,-424.215694,-424.206691,-424.205747,-424.249155,35.005,-1980.3280427041,-1993.342579364,-2005.197479392,-1838.4432377321 +gdb_105920,CCC12C3C1N1C3CC21,3.26368,1.54595,1.34852,1.9399,80.86,-0.2155,0.0801,0.2956,1035.9705,0.172372,-365.927618,-365.920197,-365.919253,-365.959568,29.891,-1924.305294202,-1937.424624865,-1948.686528888,-1788.3617444421 +gdb_46439,N=C1OCC2(OC12)C#N,4.1544,1.20934,1.08955,2.3525,65.59,-0.2883,-0.0339,0.2545,1062.0952,0.089854,-452.740649,-452.733471,-452.732527,-452.772528,26.517,-1386.0525468531,-1393.1026104681,-1400.213542456,-1296.0426558931 +gdb_67342,CC12C3NC1C3NC2=O,2.88541,1.91831,1.33676,3.6269,72.22,-0.2419,0.0079,0.2498,943.5628,0.137674,-417.975959,-417.968776,-417.967832,-418.007206,28.873,-1669.702302578,-1680.304067133,-1689.786983141,-1552.809926058 +gdb_2708,CCCCOC=O,10.34757,0.88058,0.85403,4.2327,62.71,-0.2765,0.01,0.2865,1331.5632,0.14672,-346.884834,-346.876296,-346.875352,-346.918999,28.467,-1580.7491367741,-1590.4999991251,-1599.984170151,-1470.93129672 +gdb_51749,N=COC1COC1C#N,2.48368,1.24743,0.90745,5.8169,68.16,-0.2841,-0.0144,0.2697,1240.5789,0.111608,-453.915926,-453.90723,-453.906286,-453.951247,29.518,-1495.6978219321,-1503.5724323731,-1511.869356371,-1394.4768551781 +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_54542,CC(=O)C12CC3C(C1)N23,3.28238,1.42476,1.28076,2.2523,75.13,-0.2432,-0.0216,0.2216,1042.5558,0.147317,-401.910486,-401.902454,-401.90151,-401.943909,30.237,-1777.2215771651,-1788.179766832,-1798.255678845,-1655.317286262 +gdb_72313,NC12C3OC1=NCC23O,2.35877,1.97332,1.57218,3.9044,66.28,-0.2111,-0.0507,0.1604,892.133,0.110595,-453.786055,-453.778239,-453.777295,-453.817707,30.629,-1414.202600593,-1422.629418954,-1430.926342952,-1310.679303318 +gdb_126530,CCCc1cn(nn1)C,5.60617,0.74982,0.70424,4.1044,83.47,-0.2428,0.0057,0.2486,1681.5044,0.171283,-399.34361,-399.334065,-399.333121,-399.379374,33.527,-1887.793055528,-1899.5783020571,-1910.84020608,-1753.626611256 +gdb_25604,c1c[nH]cc1OCC=O,6.93661,0.73071,0.66383,3.8828,72.88,-0.2023,-0.0287,0.1735,1584.2643,0.123503,-437.908628,-437.900064,-437.89912,-437.943057,30.504,-1639.7224325941,-1648.569054476,-1657.458974479,-1531.564353845 +gdb_102463,CCC(CC)C(=O)NC,2.43236,0.95759,0.84621,3.2548,86.98,-0.2378,0.0368,0.2745,1562.6233,0.215669,-405.595126,-405.583435,-405.582491,-405.633085,40.896,-2205.8114791831,-2219.8049298831,-2233.438817926,-2046.6406837881 +gdb_74168,NC1=CC(=O)CC1C#C,2.9059,1.27332,0.93815,5.3824,80.56,-0.2229,-0.0175,0.2054,1201.8158,0.12425,-400.762376,-400.753966,-400.753021,-400.795505,32.179,-1684.623839089,-1693.567724866,-1702.45701736,-1575.906022312 +gdb_60921,CC(C=O)C1C(C)C1C,2.08531,1.25579,0.93819,2.6935,86.52,-0.2396,-0.0163,0.2233,1371.5827,0.202691,-388.295447,-388.284407,-388.283463,-388.332437,39.197,-2166.7070008301,-2180.221034654,-2193.261926692,-2013.921737019 +gdb_86500,CC1CC(C1)C#CC#C,7.92138,0.5847,0.57148,1.5491,101.17,-0.2363,-0.0105,0.2258,1943.7283,0.157711,-348.698035,-348.688589,-348.687644,-348.732605,35.191,-1929.186686713,-1940.1473864161,-1950.815666925,-1801.880798338 +gdb_52838,CC#CC1(C)COC1C,2.44325,1.05855,0.91361,1.9883,87.58,-0.2442,0.0494,0.2936,1427.7518,0.179537,-387.058677,-387.04797,-387.047026,-387.096671,37.517,-2018.4743148141,-2030.4202036471,-2042.275103675,-1879.6900318111 +gdb_21337,c1c[nH]nc1CC#N,6.07103,1.29866,1.13482,4.8974,63.23,-0.2602,0.005,0.2652,983.5901,0.098096,-357.680579,-357.67377,-357.672826,-357.712766,24.32,-1376.611046439,-1383.892660875,-1391.004220372,-1289.440006195 +gdb_23288,ON=C1CC2OC1C2O,4.1778,1.08963,1.03467,1.0886,68.6,-0.2465,-0.0004,0.2461,1156.6159,0.124381,-474.945605,-474.938085,-474.937141,-474.97752,29.69,-1526.2499801241,-1535.751093893,-1544.641013896,-1416.2583200771 +gdb_44724,O=C1CC2NC(C#N)C12,2.55164,1.62302,1.15907,6.4965,69.69,-0.2568,-0.0423,0.2145,1032.819,0.112858,-416.788458,-416.780878,-416.779934,-416.821104,28.346,-1552.386357483,-1560.961895477,-1569.258819475,-1449.742827826 +gdb_96465,OC1CCCOC2CC12,2.25588,1.83133,1.32766,2.2898,77.62,-0.2419,0.0762,0.3182,1048.8111,0.185187,-424.214879,-424.207092,-424.206148,-424.246604,32.232,-1979.8166228691,-1993.594210473,-2005.449110501,-1836.842462273 +gdb_26648,C#Cc1c[nH]c(c1O)O,3.40469,1.28514,0.93298,0.8793,74.48,-0.1791,0.0119,0.191,1157.7932,0.099368,-436.681391,-436.672436,-436.671491,-436.714558,33.162,-1497.4717898751,-1504.29595025,-1511.999250734,-1401.8927565401 +gdb_123745,c1cn(nn1)C2CCC2,5.03087,1.01108,0.97172,4.7391,78.06,-0.2545,0.0021,0.2566,1254.5041,0.150474,-398.11874,-398.111283,-398.110338,-398.151543,28.174,-1747.027726612,-1758.3461064451,-1768.421390949,-1624.374189963 +gdb_73417,CC12OCC3C1C1C2N31,2.71073,2.31837,1.63626,1.6791,73.14,-0.2331,0.0746,0.3077,866.3828,0.149488,-401.891245,-401.884619,-401.883675,-401.921781,27.681,-1765.1476764961,-1776.988143817,-1787.06405583,-1641.43176711 +gdb_119407,OCCC12CC(C1)CC2,3.84174,0.91968,0.87838,1.3192,85.3,-0.2615,0.0809,0.3425,1430.1045,0.207625,-388.281615,-388.272824,-388.27188,-388.315364,34.395,-2158.027296342,-2172.952597907,-2185.993489945,-2003.208275862 +gdb_110120,CNC1C(OC)C1C#N,1.95443,1.4196,1.06443,4.2099,77.66,-0.2251,0.0261,0.2512,1239.0612,0.15805,-419.177895,-419.167934,-419.16699,-419.213219,34.999,-1796.076340088,-1806.711990129,-1817.380898147,-1668.371355989 +gdb_85707,CC1CC(C#N)C1C#C,2.3919,1.39382,1.00853,4.3053,82.01,-0.2707,0.0201,0.2907,1204.2926,0.146559,-364.788157,-364.77904,-364.778096,-364.822067,33.838,-1837.1348814671,-1847.4128513781,-1857.488763391,-1715.7922111191 +gdb_8433,CC1(C)CC2CC12O,2.69539,2.05653,1.76562,1.1319,74.35,-0.2442,0.0744,0.3186,891.569,0.175582,-348.980505,-348.972046,-348.971101,-349.012374,33.352,-1873.268732214,-1885.736081026,-1896.997985049,-1739.7680749911 +gdb_50375,O=CC1CC2COCC12,2.95515,1.34215,1.14488,3.5278,74.92,-0.2402,-0.0238,0.2165,1116.0213,0.160699,-423.026435,-423.018627,-423.017682,-423.059567,29.632,-1861.9089367871,-1873.8962412141,-1884.564521723,-1733.1886431261 +gdb_116604,CCN=C1NCC1(C)O,2.98977,0.95869,0.86561,2.136,83.25,-0.2287,0.0301,0.2588,1476.2816,0.180416,-420.402557,-420.392096,-420.391152,-420.438601,37.795,-1936.711147132,-1948.810148161,-1960.665048189,-1796.087007741 +gdb_62886,CC1(C)C2OC1C21CO1,3.16999,1.47965,1.15965,3.2566,75.8,-0.2437,0.0702,0.3138,1094.1965,0.156731,-422.924695,-422.91631,-422.915365,-422.957031,33.046,-1798.0661711271,-1809.691402861,-1820.3596833701,-1668.846380302 +gdb_119292,CCOC1(COC1)C#N,2.25506,1.2568,0.94625,2.8688,72.97,-0.2718,0.0066,0.2783,1293.9842,0.14571,-439.062755,-439.053269,-439.052325,-439.098106,33.059,-1736.0958923231,-1746.141056395,-1756.216968408,-1615.1454151 +gdb_99841,NCC(O)(C#N)C(N)=O,2.10054,1.35951,1.21116,5.7153,65.73,-0.2529,-0.0136,0.2393,1124.0358,0.122844,-471.227978,-471.218028,-471.217084,-471.262764,35.751,-1542.566469142,-1550.542108532,-1559.432028535,-1434.016197268 +gdb_418,C1CC1(CO)O,5.94194,2.85945,2.4711,2.0651,49.73,-0.2421,0.0639,0.306,568.4896,0.1187,-307.544316,-307.537691,-307.536747,-307.574152,24.458,-1271.261697974,-1279.546699301,-1287.252509821,-1181.225451636 +gdb_44284,O=C1OC2C3C2C2C3C12,3.48968,1.8807,1.48263,4.9136,67.08,-0.2361,0.0143,0.2504,860.1085,0.115069,-420.603177,-420.59729,-420.596346,-420.633314,24.675,-1596.9959722931,-1606.634510533,-1614.931434531,-1493.138212721 +gdb_61373,CC(NC(=N)C=O)C#N,3.69119,0.81527,0.72866,2.2697,73.4,-0.2612,-0.0851,0.1761,1505.3994,0.122459,-434.088624,-434.07885,-434.077906,-434.124207,33.646,-1591.796432719,-1599.883141202,-1608.773061205,-1484.00230919 +gdb_104852,CCC1(CCC1O)OC,1.9168,1.41423,1.21426,1.5015,81.49,-0.2389,0.0723,0.3112,1233.9919,0.203487,-425.408989,-425.398506,-425.397562,-425.443909,38.988,-2101.2797749451,-2115.1427037731,-2128.183595811,-1946.9395438321 +gdb_106939,OCC12CC1C(=O)CC2,3.68971,1.0909,0.98298,3.3164,75.93,-0.2341,-0.0084,0.2257,1234.0862,0.15949,-423.044679,-423.036136,-423.035192,-423.07802,32.466,-1873.357210983,-1884.8832962951,-1895.552204313,-1744.768066703 +gdb_60725,CN(C=O)C(=O)C(=N)N,3.35395,1.11754,0.85845,4.295,70.09,-0.2589,-0.0608,0.1982,1279.8179,0.123911,-471.258163,-471.248854,-471.24791,-471.293011,33.182,-1561.5078283071,-1569.885700966,-1578.775620969,-1452.996461991 +gdb_17819,CC1CN1C1COC1,4.40466,1.33467,1.13623,2.8131,72.03,-0.2311,0.0768,0.3079,1085.9663,0.16516,-365.003936,-364.995729,-364.994785,-365.037365,29.74,-1739.367724249,-1751.104025076,-1761.773560603,-1613.223355033 +gdb_56481,OC(C#C)C(=O)NC=O,2.87381,1.09639,0.82326,4.7171,66.43,-0.2672,-0.0503,0.2169,1302.5735,0.097939,-473.824272,-473.815069,-473.814125,-473.85915,32.133,-1450.4550505411,-1457.122961175,-1464.826889168,-1355.6936614331 +gdb_34466,N#CC12NCC3CC1C23,3.55349,1.50383,1.2616,4.2974,76.72,-0.2276,0.0206,0.2482,1000.3886,0.139139,-380.849339,-380.842452,-380.841508,-380.880469,27.856,-1726.922965761,-1737.711100489,-1747.194016497,-1610.21319436 +gdb_75580,CC1=CCCCOC1=O,2.41933,1.58402,1.03985,4.6208,79.48,-0.2573,-0.0307,0.2266,1172.6598,0.160161,-423.073828,-423.065311,-423.064367,-423.107155,31.998,-1891.6484708241,-1903.1908713701,-1913.859779388,-1763.0505414181 +gdb_49849,N=C1OC(C=O)C2CC12,2.87924,1.49384,1.19022,4.0303,70.79,-0.2554,-0.0364,0.219,1041.5511,0.124639,-437.89496,-437.887345,-437.8864,-437.92762,28.453,-1631.1456395821,-1640.587767505,-1649.477059999,-1521.877497412 +gdb_29557,Cc1cocc(c1=O)N,2.36624,1.81413,1.03445,2.7307,76.18,-0.2087,-0.0305,0.1782,1102.511,0.125333,-437.940443,-437.932293,-437.931349,-437.972885,31.069,-1659.6866314291,-1668.793042037,-1677.68296204,-1550.2816922971 +gdb_119601,OCCC12CN1CC=C2,4.13926,0.92876,0.85145,2.5728,80.46,-0.218,0.0124,0.2304,1401.6883,0.171187,-403.120828,-403.112114,-403.111169,-403.15463,33.026,-1908.8704553291,-1921.177789346,-1932.43906586,-1773.8330285651 +gdb_20033,OCC1NC1C1CC1,4.83084,1.0661,0.97378,2.2572,72.44,-0.2434,0.0699,0.3133,1235.3373,0.166081,-365.013556,-365.005195,-365.004251,-365.047276,30.894,-1745.404360829,-1757.0440252701,-1767.713560797,-1619.4425967321 +gdb_64592,OC1(C=O)C2COCC12,3.83454,1.17699,1.1571,2.9251,70.77,-0.252,-0.0367,0.2152,1101.4134,0.135571,-458.957778,-458.949773,-458.948829,-458.990401,30.05,-1682.4928185251,-1692.578770682,-1702.06168669,-1566.5680608831 +gdb_95056,OC1CCC2CC(=O)C12,2.18038,1.87606,1.19113,4.0566,74.74,-0.2312,-0.0164,0.2148,1063.5648,0.159852,-423.044098,-423.036027,-423.035082,-423.076917,31.44,-1872.9926282541,-1884.814897814,-1895.483178323,-1744.0759242761 +gdb_16089,N#CC12CC1N=CO2,4.80409,1.83641,1.57158,2.9931,59.39,-0.2781,-0.019,0.2591,774.0791,0.08525,-377.521877,-377.515825,-377.514881,-377.552057,22.792,-1289.295051616,-1296.163137621,-1302.681701113,-1207.602164942 +gdb_27732,Cc1c(oc(n1)N)C=O,2.35963,1.49526,0.92091,3.7593,75.54,-0.2238,-0.0446,0.1793,1201.3786,0.112483,-454.007323,-453.998845,-453.997901,-454.040504,30.679,-1553.050262005,-1561.061669408,-1569.358593406,-1450.486425991 +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_5846,CC(C)(C(=O)OC)O,3.23461,1.50984,1.33791,3.0189,64.75,-0.2638,0.0177,0.2815,1018.3984,0.149875,-422.110392,-422.100476,-422.099532,-422.145093,34.733,-1681.7649080851,-1691.539615778,-1701.6161553,-1562.900270778 +gdb_72318,OC12CC=C3CC1C23O,2.33702,1.96882,1.55963,2.8965,75.04,-0.2158,-0.0338,0.182,924.8737,0.134684,-421.710422,-421.702657,-421.701713,-421.741922,31.289,-1663.9505550841,-1674.1877369101,-1683.670652918,-1547.577128507 +gdb_46654,O=C1NCC2C(C#C)N12,2.34966,1.76241,1.49101,4.7515,70.76,-0.25,0.0075,0.2575,941.318,0.113353,-416.785865,-416.778215,-416.777271,-416.818066,29.018,-1550.759226646,-1559.2908390101,-1567.587763008,-1447.836455484 +gdb_110025,CCC1C(O)CNC1=O,2.28017,1.48035,1.03232,4.8141,75.69,-0.2357,0.0363,0.2721,1212.1307,0.171435,-440.334115,-440.324803,-440.323859,-440.368213,34.659,-1906.0341146491,-1917.965570775,-1929.2274747981,-1770.9264068771 +gdb_112933,CCC1CC(C1)C#CC,6.17888,0.59366,0.57104,0.1583,97.11,-0.2358,0.0578,0.2937,2052.4379,0.204339,-351.132263,-351.121539,-351.120594,-351.170058,38.056,-2200.9834249371,-2214.6963791141,-2227.736643643,-2048.959329543 +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_65966,CC1(COC11CC1)C=O,2.37301,1.42106,1.28064,1.397,75.65,-0.2372,-0.0288,0.2084,1103.1621,0.156659,-423.001306,-422.992204,-422.99126,-423.035478,33.626,-1846.1402631261,-1857.3155709071,-1867.984478925,-1718.072578825 +gdb_55118,CC(=O)C1NC2CC12O,2.49532,1.46467,1.16262,3.0509,72.56,-0.2174,-0.0098,0.2076,1111.4161,0.145477,-439.04308,-439.03402,-439.033076,-439.077215,33.604,-1723.749652748,-1734.0621356541,-1744.138047667,-1602.0361245811 +gdb_40121,C1NC11CC=CC11CO1,2.1976,2.12392,1.28747,2.465,77.2,-0.2402,0.0045,0.2447,1002.4666,0.148797,-401.910344,-401.902868,-401.901924,-401.942304,29.808,-1777.132470887,-1788.4395555581,-1798.515467571,-1654.310134317 +gdb_120224,COCC1C2CC1CC2,4.09672,0.90335,0.87838,0.9531,86.54,-0.2497,0.09,0.3396,1466.9785,0.207643,-388.269112,-388.260421,-388.259477,-388.302975,33.418,-2150.1815513151,-2165.16960378,-2178.210495818,-1995.434066861 +gdb_2662,C(C=O)C#CCO,11.93188,0.84608,0.83282,2.0238,59.76,-0.2539,-0.0331,0.2209,1294.1033,0.098908,-344.423318,-344.415038,-344.414094,-344.457951,26.652,-1291.828932958,-1298.187481655,-1305.299668661,-1209.04669066 +gdb_42796,O=C1C2CNC(=O)C1O2,2.55999,1.72716,1.45115,3.9135,62.29,-0.2532,-0.0441,0.2091,918.5944,0.102283,-473.843821,-473.836859,-473.835915,-473.87539,26.434,-1462.722223982,-1470.796382285,-1478.500310278,-1365.884407593 +gdb_15700,OCC1CCOC1=N,3.59016,1.74267,1.23637,3.9276,65.37,-0.2519,0.0169,0.2688,959.1502,0.1444,-401.02343,-401.016081,-401.015136,-401.055224,27.657,-1615.2671518461,-1625.764122398,-1635.247038406,-1501.211743515 +gdb_130715,C#Cc1cn[nH]c(=O)n1,3.72678,1.28137,0.95352,4.2751,74.27,-0.2641,-0.1022,0.1619,1114.9105,0.078356,-431.659548,-431.652347,-431.651402,-431.691563,26.556,-1323.232620863,-1329.3796990271,-1335.897007501,-1239.941468766 +gdb_27410,Cc1cc(=O)ccnc1,2.35472,1.64385,0.97387,3.1604,83.83,-0.2457,-0.0919,0.1538,1162.3018,0.125231,-400.786721,-400.778728,-400.777784,-400.820105,29.279,-1699.9005456941,-1709.106102724,-1717.996022727,-1591.342743712 +gdb_33857,C#CC12CN3CC3C1O2,4.4241,1.29693,1.16552,0.9491,75.11,-0.2336,0.0144,0.2481,1050.0985,0.124253,-400.666798,-400.659546,-400.658602,-400.698246,29.004,-1624.647783887,-1634.318325086,-1643.208245089,-1514.875124481 +gdb_81321,CN1C2CC1C(=C2)C#N,3.96933,1.14488,1.06445,4.9997,81.67,-0.2293,-0.0514,0.1779,1164.9066,0.136992,-380.826858,-380.819281,-380.818336,-380.858828,29.583,-1712.815935932,-1723.1710894501,-1732.653377949,-1596.6332720911 +gdb_32831,Cc1c[nH]c(n1)CCO,4.43695,0.78938,0.71091,2.212,79.63,-0.2095,0.0355,0.245,1606.7562,0.159822,-419.253406,-419.24389,-419.242946,-419.289265,33.946,-1843.460172187,-1854.3750637331,-1865.043971751,-1716.0909054031 +gdb_117265,COCC(=O)C1CCO1,3.39657,0.9362,0.85569,3.0897,71.91,-0.2293,-0.0219,0.2074,1419.1303,0.156887,-460.13709,-460.127363,-460.126418,-460.173719,33.298,-1794.6700924191,-1805.452579566,-1816.120860075,-1667.888174059 +gdb_22072,CC1(C)CC(O)C1=NO,2.26961,1.34964,1.0705,1.128,78.64,-0.2484,-0.0029,0.2454,1225.4614,0.167985,-440.236257,-440.226237,-440.225293,-440.270726,37.559,-1844.6273389271,-1856.1145186811,-1867.3764227041,-1709.7524369941 +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_37640,C1C2C3C4C3C3C4C1C23,3.12888,2.27708,2.02386,0.1836,79.57,-0.2371,0.0861,0.3232,798.981,0.163881,-348.700585,-348.695206,-348.694262,-348.729824,25.142,-1930.786834663,-1944.2996134691,-1954.968521487,-1800.1356958091 +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_84236,OC1C=C2CC3C1C23O,2.98563,1.54612,1.35537,1.7579,75.68,-0.2144,-0.0369,0.1775,987.586,0.13517,-421.706555,-421.698906,-421.697962,-421.738228,30.718,-1661.5239777811,-1671.8339506511,-1681.316866659,-1545.259110261 +gdb_47846,C1COCC=CNC1=O,2.48484,1.54776,1.09861,2.5239,75.42,-0.2346,-0.0153,0.2193,1106.5598,0.149867,-439.106969,-439.098994,-439.09805,-439.139771,30.553,-1763.8405752491,-1774.8339054201,-1784.909817433,-1641.290577585 +gdb_51370,O=CNC1C2C3CC3C12,3.82206,1.11378,1.04588,3.7176,76.83,-0.217,0.0274,0.2445,1188.4632,0.148321,-401.887494,-401.879671,-401.878727,-401.920559,30.28,-1762.793890237,-1773.883229285,-1783.959141298,-1640.6649511121 +gdb_10829,CC1CNC(=O)CN1,4.589,1.47435,1.17252,3.8663,68.44,-0.2145,0.0325,0.247,1021.0999,0.15635,-381.160015,-381.15222,-381.151276,-381.192108,29.42,-1688.704530116,-1699.810184398,-1709.88672392,-1568.099182843 +gdb_49163,O=CC1=NC2CC(C2)N1,4.05235,1.27961,1.14231,2.9843,75.05,-0.2264,-0.0619,0.1645,1079.1941,0.138286,-418.013557,-418.006275,-418.005331,-418.045331,28.559,-1693.29538596,-1703.8350271241,-1713.317943132,-1576.733706683 +gdb_104936,CCC1(CN1)C#CC#C,2.85769,0.86281,0.71644,2.2289,96.22,-0.235,-0.0153,0.2196,1594.1435,0.145486,-364.734788,-364.725115,-364.72417,-364.769634,35.583,-1803.645353646,-1813.5744285531,-1823.649713057,-1682.890031722 +gdb_72068,CC12CN3CC1C23C=O,2.49633,1.71505,1.3296,2.7786,78.0,-0.2383,-0.03,0.2083,1018.3911,0.147347,-401.889451,-401.881431,-401.880486,-401.921941,30.423,-1764.02192535,-1774.9876451251,-1785.062929629,-1641.53216855 +gdb_127196,CN1C(=N)NN=NC1=N,2.39973,2.03913,1.11001,2.6603,73.42,-0.2479,-0.0723,0.1757,1018.754,0.114377,-446.286997,-446.278868,-446.277924,-446.320516,29.394,-1406.797994393,-1415.027147419,-1423.324071417,-1303.725876089 +gdb_33220,c1c(ocn1)NCCO,5.72545,0.78325,0.7052,4.3339,72.85,-0.1938,0.0244,0.2182,1540.3488,0.137143,-455.157375,-455.148765,-455.147821,-455.191899,30.798,-1646.866622559,-1656.572304262,-1666.05522027,-1531.77456936 +gdb_52661,CC#CC(O)C(C)C#C,3.48188,0.81883,0.68718,2.4645,87.43,-0.2486,0.0309,0.2795,1645.9811,0.154621,-385.830036,-385.818756,-385.817812,-385.867718,39.194,-1875.3426494591,-1885.1518701471,-1895.820778165,-1749.7335454201 +gdb_75691,CC1C(=O)C2CC2C1=O,2.22428,1.79886,1.22479,2.0819,72.4,-0.2399,-0.0316,0.2084,1038.6575,0.135618,-421.867314,-421.859179,-421.858235,-421.900289,30.499,-1762.4016971121,-1772.406700608,-1781.889616616,-1646.95384631 +gdb_121332,COCC1OCOC1=N,3.30642,1.00916,0.80622,0.9601,70.59,-0.2582,0.0173,0.2755,1411.1936,0.147234,-476.218311,-476.209343,-476.208399,-476.252967,31.456,-1697.0328295641,-1707.402415789,-1717.478327802,-1575.3902099141 +gdb_28604,c1c([nH]c(n1)C2CC2)O,5.42266,0.94943,0.86289,2.4708,76.74,-0.1867,0.0459,0.2325,1330.0237,0.137422,-418.031172,-418.022936,-418.021991,-418.065027,30.876,-1704.3489569951,-1714.2899545731,-1723.772243072,-1589.093123947 +gdb_25067,C#CCc1c[nH]c(=O)[nH]1,3.70753,1.03534,0.8522,3.8334,73.14,-0.1951,0.0282,0.2233,1292.7052,0.112796,-416.833109,-416.824688,-416.823744,-416.866736,31.192,-1580.405261842,-1588.4530647671,-1596.749988765,-1478.377318514 +gdb_14852,OCC1CCC1C#N,2.93809,1.61627,1.15435,2.8852,68.46,-0.2758,0.0267,0.3024,1027.5032,0.142546,-363.861776,-363.853547,-363.852603,-363.894772,29.595,-1650.5036647231,-1660.4490548641,-1669.932598381,-1537.4585458821 +gdb_113333,CNC1CC1(CO)C#N,2.26926,1.2062,0.9187,4.2454,78.16,-0.2241,0.0246,0.2488,1322.7445,0.158737,-419.187295,-419.177472,-419.176528,-419.222058,35.599,-1801.974924688,-1812.6971709711,-1823.366078989,-1673.91790804 +gdb_22107,CCC(=NO)CC(=O)C,2.36122,1.05853,0.82135,2.0529,79.39,-0.2359,-0.0261,0.2097,1454.4218,0.167374,-440.273819,-440.263058,-440.262114,-440.310786,37.773,-1868.1978319851,-1879.2200275701,-1890.481931593,-1734.8904475341 +gdb_33515,N#CC1(CN2CC2)CN1,2.73037,1.24581,0.94961,2.8531,77.43,-0.2437,0.0158,0.2595,1252.0029,0.147856,-398.075472,-398.066767,-398.065823,-398.109517,31.869,-1719.8766672,-1730.4119158011,-1740.487827814,-1598.002496729 +gdb_19295,COC1C2NC2C1O,3.52068,1.86885,1.50042,2.427,64.23,-0.2288,0.0704,0.2992,882.8332,0.142376,-400.933087,-400.925484,-400.92454,-400.964855,28.665,-1558.576106259,-1568.913689525,-1578.397233042,-1444.504382694 +gdb_91749,CC1OC2OC1CC=C2,2.38529,1.90854,1.65112,1.8422,73.9,-0.2365,0.0076,0.2441,940.282,0.161571,-423.040488,-423.033226,-423.032282,-423.071886,29.556,-1870.727320764,-1883.057245105,-1893.726153123,-1740.918926497 +gdb_100032,CC1NC1C(C)(O)CO,3.01647,1.01037,0.94362,3.0047,78.43,-0.2485,0.059,0.3075,1367.2376,0.192432,-441.45446,-441.444023,-441.443079,-441.489577,39.313,-1981.20906534,-1994.2116793291,-2006.659575362,-1833.369827467 +gdb_42685,O=C1C2C3CC2OC1O3,3.23462,1.77308,1.77215,2.9849,63.26,-0.2351,-0.0336,0.2014,830.1743,0.11506,-457.756674,-457.750743,-457.749799,-457.786841,24.554,-1556.6408685031,-1566.2511688381,-1574.548092836,-1452.5459105291 +gdb_124388,CC(C#C)C1=CC=NN1,3.1956,1.23759,0.95524,2.6061,79.66,-0.2345,0.0244,0.2589,1217.2356,0.136695,-380.861444,-380.852887,-380.851943,-380.895547,31.718,-1734.5189622061,-1744.2591569041,-1753.742072912,-1619.6747750621 +gdb_29391,C#CCc1nc(co1)O,4.96959,0.91994,0.85699,0.6759,69.45,-0.2201,-0.0013,0.2189,1308.3988,0.100108,-436.681864,-436.673708,-436.672764,-436.715579,29.851,-1497.7686016321,-1505.094141698,-1512.798069691,-1402.533443229 +gdb_63010,CC1(O)C2CC2N2CC12,2.42654,1.73683,1.4973,2.1191,76.9,-0.2287,0.0709,0.2996,998.8522,0.171183,-403.103487,-403.095469,-403.094525,-403.135239,33.036,-1897.98882176,-1910.732902041,-1921.994806064,-1761.6650015461 +gdb_85066,CC1OC(=O)C(O)C1O,2.38755,1.59406,1.21693,1.878,63.69,-0.2654,-0.0099,0.2555,1048.7451,0.135467,-496.139164,-496.130432,-496.129488,-496.172449,32.536,-1659.6383132361,-1669.267438841,-1678.750354849,-1543.87294288 +gdb_47346,N=C1CCOC(O1)C#C,2.6314,1.44991,1.2684,2.5799,71.3,-0.2634,0.0144,0.2779,1046.1033,0.124359,-437.853016,-437.844896,-437.843952,-437.886037,30.302,-1604.8254020861,-1613.950637964,-1622.840557967,-1495.783790665 +gdb_13215,CCC(O)C1COC1,4.11329,1.17611,0.99641,2.5498,70.85,-0.2439,0.0628,0.3066,1214.8596,0.17607,-386.117752,-386.108628,-386.107684,-386.152176,32.506,-1822.7166071741,-1834.766034992,-1846.028566524,-1690.563211774 +gdb_59007,CC(C)C1=CNC(=O)C1,3.48585,0.93905,0.886,3.474,82.67,-0.2074,0.0028,0.2101,1407.3615,0.170307,-403.207971,-403.19853,-403.197586,-403.24255,35.085,-1963.553472116,-1975.4046070901,-1986.666511113,-1829.0036198451 +gdb_68137,CC12CC(C1)(OC2)C#C,3.94928,1.21392,1.09686,2.0571,82.78,-0.2376,0.0341,0.2716,1160.6577,0.158451,-385.840497,-385.832291,-385.831347,-385.872661,33.039,-1881.9070211081,-1893.6452044621,-1904.31411248,-1752.8353224071 +gdb_55831,CC(=N)OC1CC(=O)C1,4.85297,0.82329,0.76117,3.8813,74.47,-0.2417,-0.0208,0.2209,1492.4004,0.145201,-439.105511,-439.096276,-439.095332,-439.140652,33.204,-1762.925667127,-1773.128335958,-1783.204247971,-1641.843413014 +gdb_23984,C#Cc1cn2c(n1)CC2,6.62003,1.05107,0.91765,4.4954,84.53,-0.209,0.0064,0.2154,1220.0007,0.113783,-379.642877,-379.63537,-379.634426,-379.675164,28.198,-1597.708822517,-1606.3307961771,-1614.627720175,-1495.096040801 +gdb_109476,CCC1C(=N)OCC1=O,2.15879,1.59992,0.95993,1.2366,73.76,-0.2602,-0.0415,0.2187,1210.9726,0.147124,-439.127039,-439.118238,-439.117294,-439.161382,32.017,-1776.4346808791,-1786.9096886161,-1796.9856006291,-1654.8516745841 +gdb_41523,C1CC=C2CCC=C2C1,3.26174,1.41944,1.03909,0.1563,94.31,-0.1979,-0.0018,0.1961,1193.4596,0.186196,-350.003775,-349.996113,-349.995169,-350.035978,30.832,-2120.6986684591,-2134.5559497061,-2146.410849734,-1978.5365045091 +gdb_68583,OC12CC(CC#N)(C1)C2,4.19531,0.98076,0.91939,4.3588,76.42,-0.2711,0.0322,0.3033,1279.6595,0.147663,-401.919257,-401.910944,-401.91,-401.952379,31.917,-1782.7254586041,-1793.507318242,-1803.583230255,-1660.632287492 +gdb_94638,CC1OCC1OCC#N,3.66449,0.84814,0.7444,3.6324,73.41,-0.2601,0.0028,0.2629,1500.4517,0.145775,-439.061456,-439.052012,-439.051068,-439.097285,32.597,-1735.2807581321,-1745.352277582,-1755.428189595,-1614.630230211 +gdb_83557,N#CC1C2CCC1N2C,3.86542,1.26048,1.19494,3.8584,79.47,-0.2378,0.0233,0.2611,1095.8714,0.161613,-382.06036,-382.052592,-382.051648,-382.092361,30.581,-1858.997922536,-1871.0103273231,-1881.679235341,-1729.463749702 +gdb_36202,N#CCC12CNC1CN2,3.37293,1.18676,1.04403,4.1759,75.63,-0.2348,0.027,0.2618,1171.9437,0.149214,-398.087957,-398.079705,-398.078761,-398.121531,30.796,-1727.711117065,-1738.530627243,-1748.606539256,-1605.541389855 +gdb_100112,CC(O)(CO)CC1CN1,3.79263,0.84111,0.81897,3.7451,78.45,-0.2364,0.0567,0.2931,1501.5634,0.192421,-441.452519,-441.442103,-441.441158,-441.487849,38.792,-1979.9910703711,-1993.006862049,-2005.454130573,-1832.285491915 +gdb_39975,C1CC11CN2C3CC1C23,3.54852,1.54721,1.40152,1.4267,81.41,-0.2336,0.0901,0.3237,999.1975,0.17373,-365.960968,-365.95408,-365.953136,-365.991955,29.123,-1945.232719352,-1958.686512312,-1969.948416335,-1808.6848784251 +gdb_121924,CC(CCCO)C1CC1,3.66761,0.61073,0.55172,1.3662,89.94,-0.2614,0.0812,0.3426,2067.5665,0.227346,-389.479415,-389.46827,-389.467326,-389.516674,40.317,-2281.8059566281,-2297.0312074951,-2311.258091543,-2115.8185309661 +gdb_18118,C1CC2COCC2=C1,4.30572,1.87513,1.39651,1.5473,73.41,-0.2339,0.0163,0.2502,896.4386,0.156813,-347.815536,-347.808895,-347.807951,-347.846333,26.031,-1770.091819907,-1781.9228745931,-1791.999414115,-1649.2894348081 +gdb_101435,CC1OCC1C(O)CO,2.88362,1.01162,0.82639,2.2376,74.44,-0.2484,0.0529,0.3013,1420.5343,0.181132,-461.335401,-461.32543,-461.324485,-461.370979,36.307,-1918.7694098041,-1931.175890243,-1943.030162762,-1777.957017713 +gdb_43393,C1CC2(CC2)C(=O)C=C1,2.49596,1.74654,1.16553,3.5128,82.58,-0.2371,-0.0464,0.1907,1079.6975,0.161038,-385.92306,-385.915292,-385.914348,-385.955257,30.774,-1933.7160466751,-1945.729078971,-1956.397986989,-1804.665055771 +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_117557,CCCC(C#C)N1CC1,2.06172,1.12585,0.76265,1.184,89.37,-0.236,0.0469,0.2829,1549.0965,0.191776,-367.147501,-367.137147,-367.136203,-367.18323,37.977,-2061.941235735,-2074.9971879891,-2087.445084022,-1914.9980807141 +gdb_22805,C1CNCC(=NO)C1=O,2.6485,1.42447,1.03092,2.4528,73.73,-0.2347,-0.0499,0.1848,1146.9525,0.136938,-455.111693,-455.10342,-455.102476,-455.144885,31.104,-1618.200756421,-1628.117908657,-1637.600824665,-1502.272861234 +gdb_61798,CC(OC=N)C(C)C=O,2.40599,0.98109,0.88992,4.1942,78.44,-0.2508,-0.0271,0.2238,1425.7439,0.16712,-440.296658,-440.28584,-440.284896,-440.334403,37.026,-1882.529510036,-1893.515937608,-1904.777841631,-1749.710327587 +gdb_62350,NC1(C#N)C2NC(=O)C12,4.04484,1.14944,1.10563,2.1375,68.16,-0.2646,-0.0275,0.2371,1080.8388,0.101671,-432.858203,-432.85042,-432.849476,-432.890438,29.277,-1447.547801344,-1455.106774758,-1462.810702751,-1351.023739455 +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_112205,OCC1CC(=O)C11CC1,2.54024,1.23774,0.93594,1.3475,77.03,-0.2421,-0.0235,0.2186,1269.563,0.157759,-423.017112,-423.007975,-423.007031,-423.051601,33.714,-1856.0586703801,-1867.212015346,-1877.880923364,-1728.1899064321 +gdb_12877,CC12CCCC1C2O,2.62033,2.13448,1.73147,1.2431,74.2,-0.2405,0.0712,0.3117,894.1393,0.178157,-349.008232,-349.000254,-348.99931,-349.039887,31.214,-1890.6676742571,-1903.4368548981,-1914.69938643,-1757.0327301081 +gdb_50057,O=CC1CC1C(=O)C#C,3.03273,0.97322,0.90896,4.2453,75.97,-0.2487,-0.0764,0.1722,1308.7091,0.109611,-420.599688,-420.59076,-420.589816,-420.634421,31.589,-1594.8065933921,-1602.5368767631,-1610.833800761,-1493.8328651841 +gdb_45838,N=C1CN=CNC(=O)O1,2.43719,1.81637,1.11847,2.6953,66.59,-0.2736,-0.032,0.2416,1016.5567,0.102933,-470.049854,-470.042422,-470.041477,-470.082523,27.181,-1431.13467594,-1438.913277504,-1446.616577988,-1334.626929285 +gdb_131058,c1nc([nH]n1)CNC=O,3.8523,1.18467,0.96668,4.069,66.48,-0.2584,-0.0025,0.2559,1159.2068,0.115991,-450.179558,-450.171858,-450.170914,-450.212464,27.475,-1500.254164781,-1508.753146677,-1517.050070675,-1397.157573626 +gdb_42708,O=C1C2C3NC4C3N2C14,3.30525,1.92783,1.82305,4.1408,66.85,-0.2405,-0.0294,0.2112,799.3479,0.115306,-416.710801,-416.705077,-416.704133,-416.740747,24.056,-1503.65589107,-1513.3960857681,-1521.693009766,-1399.318087113 +gdb_121194,COCC1COC1C#C,2.50836,1.06151,0.80978,2.0611,78.12,-0.2524,0.0187,0.2711,1435.3011,0.156846,-422.951688,-422.941933,-422.940989,-422.98745,34.269,-1815.004521564,-1825.770065968,-1836.438973986,-1687.934576573 +gdb_15031,O=CC(C#N)C1CC1,2.34389,1.88284,1.11554,3.2196,66.45,-0.273,-0.0509,0.2221,1025.8983,0.117469,-362.666059,-362.657869,-362.656925,-362.699722,28.347,-1528.0321056841,-1536.224863188,-1544.522414695,-1428.776497118 +gdb_87964,CC1CC11CCC(O)C1,3.51434,0.98189,0.89483,1.3467,85.88,-0.2552,0.0747,0.3299,1413.2953,0.20605,-388.295161,-388.285748,-388.284803,-388.329736,36.388,-2166.5275332561,-2181.0625242231,-2194.102788752,-2012.2268352101 +gdb_44121,O=C1CC2C(C#N)N2C1,2.4994,1.65109,1.34845,4.1296,68.6,-0.2515,-0.0382,0.2133,969.6402,0.113186,-416.816442,-416.80901,-416.808066,-416.848833,27.917,-1569.9465693391,-1578.6149786651,-1586.911902663,-1467.1430248871 +gdb_47736,O=C1COCCC11CO1,2.57361,1.66663,1.13516,3.6098,68.52,-0.2419,-0.0366,0.2053,1058.4245,0.13602,-458.95458,-458.946811,-458.945867,-458.987177,29.449,-1680.4860447431,-1690.720089024,-1700.203005032,-1564.544971867 +gdb_89861,CC1CC2(CC2C#C)C1,3.25279,1.00098,0.86732,1.0846,90.65,-0.2341,0.0508,0.285,1418.2311,0.180826,-349.904445,-349.8951,-349.894156,-349.938757,35.987,-2058.3681994891,-2071.1693830891,-2083.024283117,-1917.5294520201 +gdb_36362,C#CCC1OC1C1CC1,5.01294,0.74606,0.6999,2.1654,83.12,-0.2578,0.0511,0.309,1630.1164,0.157076,-385.818855,-385.809566,-385.808621,-385.854016,34.176,-1868.32647133,-1879.3850624371,-1890.053342946,-1741.135417102 +gdb_27759,Cc1cc(c2n1CC2)O,2.20495,1.78535,1.00717,1.6424,81.83,-0.1743,0.0516,0.2259,1167.8333,0.147993,-401.949816,-401.941051,-401.940106,-401.983683,32.002,-1801.9015061351,-1812.3997317051,-1822.475016209,-1680.275829228 +gdb_115067,COC1CC=CC2NC12,3.15321,1.30319,1.02394,1.5605,80.64,-0.2278,0.013,0.2407,1207.2412,0.172339,-403.121745,-403.113402,-403.112458,-403.154823,32.066,-1909.445881082,-1921.986020938,-1933.247924961,-1773.9541378021 +gdb_9796,NC(C#N)C1(O)CC1,3.03229,1.65215,1.40327,3.8609,64.87,-0.2717,0.0249,0.2966,939.9197,0.130109,-379.906246,-379.897806,-379.896862,-379.939165,31.008,-1529.804818609,-1538.728624098,-1547.61917161,-1423.088755542 +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_90559,CC1CC2C(OC=N)C12,2.78267,1.19266,1.03649,3.3951,81.16,-0.2531,0.0208,0.274,1250.4207,0.170793,-403.114513,-403.105613,-403.104669,-403.148766,33.066,-1904.9077359941,-1917.0983533371,-1928.36025736,-1770.1533157891 +gdb_52555,CC#CC(=O)CC1CN1,2.08759,1.08213,0.75507,3.4241,82.46,-0.2457,-0.0517,0.194,1515.5246,0.145671,-401.909555,-401.899502,-401.898558,-401.947313,34.013,-1776.6373662861,-1786.327360264,-1796.403272277,-1657.453326898 +gdb_21918,OC1CN2N=NC=C12,5.22631,1.79,1.42242,3.6486,60.24,-0.2614,-0.0035,0.2579,816.2163,0.097642,-394.729775,-394.723546,-394.722602,-394.760307,23.085,-1270.80612644,-1278.451068587,-1285.562628084,-1182.3405351291 +gdb_1532,COC(=O)CCO,8.76725,1.20006,1.07673,0.36,54.18,-0.2683,0.0158,0.2841,1051.6852,0.12304,-382.818623,-382.810101,-382.809157,-382.852503,27.932,-1402.8679055261,-1410.851075024,-1419.14925404,-1305.986163507 +gdb_31893,CNc1ccc(o1)C#N,3.55944,1.10269,0.84846,6.5843,81.61,-0.2017,-0.0225,0.1792,1291.8201,0.113514,-416.847521,-416.839146,-416.838202,-416.880998,29.996,-1589.44892155,-1597.5255898891,-1605.822513887,-1487.326851872 +gdb_13389,COCC1CN=CO1,5.63806,1.14769,1.03926,2.1748,64.89,-0.2482,0.0237,0.2719,1139.8806,0.142644,-400.998887,-400.990842,-400.989898,-401.032416,27.814,-1599.8661984591,-1609.926422747,-1619.409966264,-1486.8995182431 +gdb_119596,COCC12CN1CC=C2,4.09357,1.00166,0.90537,0.6511,81.38,-0.2192,0.0145,0.2337,1360.8481,0.170946,-403.113507,-403.104836,-403.103892,-403.147321,32.436,-1904.2764619401,-1916.6107788441,-1927.872682867,-1769.246565284 +gdb_53872,CC(=O)C(=O)CCC=O,4.39774,0.67926,0.60237,2.8373,71.41,-0.2503,-0.0933,0.157,1767.1262,0.130692,-459.005794,-458.995343,-458.994398,-459.043864,34.349,-1712.6232906691,-1721.174355812,-1730.656644311,-1600.11657455 +gdb_95400,CC1C(O)CCC=C1C,2.07817,1.65014,1.1025,1.5247,87.43,-0.2341,0.0245,0.2587,1214.1752,0.206515,-388.317824,-388.308449,-388.307505,-388.35129,36.944,-2180.748769723,-2195.307606032,-2208.34849807,-2025.752164196 +gdb_95254,CC1CCC2CC3C2C13,2.53716,1.69256,1.32291,0.2392,87.9,-0.2426,0.0828,0.3253,1089.2508,0.209475,-351.147351,-351.139677,-351.138732,-351.179032,32.261,-2210.4512807291,-2226.0781373561,-2239.118401885,-2054.5905953091 +gdb_37925,C1C2C3COC4C1C2C34,2.86032,2.10317,1.99302,1.5578,76.1,-0.2353,0.0778,0.3131,829.1731,0.163553,-385.850527,-385.844684,-385.84374,-385.880341,25.866,-1888.200936378,-1901.421923499,-1912.090831517,-1757.654591527 +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_5909,CC(N)(CC#N)C#N,4.01498,1.29731,1.23789,0.6923,65.42,-0.2805,-0.0055,0.275,999.079,0.117983,-358.866376,-358.85767,-358.856725,-358.89938,31.139,-1492.857716198,-1500.726051549,-1509.022975547,-1392.828389035 +gdb_69810,CC12NC1C1NC1C=C2,3.17971,1.59215,1.26217,2.6327,80.87,-0.2276,0.0105,0.2381,1040.5869,0.161648,-382.028554,-382.021072,-382.020128,-382.060003,30.638,-1839.039371282,-1851.231243643,-1861.900151661,-1709.15881348 +gdb_7984,CC1CC(N)C(=O)O1,3.43393,1.72546,1.24691,3.3158,64.25,-0.242,0.0117,0.2537,978.6188,0.143212,-401.048349,-401.040413,-401.039469,-401.080613,29.343,-1630.904048617,-1641.0326713861,-1650.516214903,-1517.1435695161 +gdb_30362,CC1CCN2C=NC=C12,2.96503,1.60999,1.09631,4.2192,81.25,-0.2109,0.0383,0.2492,1107.7334,0.163379,-382.125345,-382.117825,-382.116881,-382.157325,29.274,-1899.776594901,-1911.94462192,-1922.613529938,-1770.2292443781 +gdb_75476,CC1=CCOC1CC#C,2.8811,1.14541,0.86492,2.3232,84.46,-0.2289,0.0164,0.2453,1346.7822,0.157246,-385.865609,-385.856236,-385.855292,-385.900254,34.293,-1897.6650271161,-1908.6709074671,-1919.339815485,-1770.1501782441 +gdb_130095,C1Cn2c(nc(n2)N)N1,4.89582,1.30177,1.04859,3.3099,71.84,-0.19,0.0438,0.2338,1097.9805,0.129442,-430.273894,-430.26669,-430.265746,-430.305396,27.893,-1547.17991531,-1556.878694414,-1565.768614417,-1436.464737386 +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_119491,CCCC12OC1C1NC21,3.94879,0.95997,0.88457,3.3924,78.67,-0.2184,0.061,0.2793,1398.9909,0.169495,-403.050053,-403.041369,-403.040425,-403.083935,33.155,-1864.4585058541,-1876.784665141,-1888.046569164,-1729.47127981 +gdb_106562,COC12CC(C1C)C2O,1.95579,1.60188,1.20547,1.0781,79.0,-0.2359,0.0754,0.3113,1171.2747,0.180854,-424.165906,-424.156236,-424.155292,-424.200435,35.857,-1949.0856246121,-1961.681612769,-1973.536512797,-1807.8709992521 +gdb_71582,CC12CC3C1C=CCN23,2.67949,1.75414,1.65261,1.052,83.95,-0.2106,0.0152,0.2258,960.7968,0.172589,-365.959895,-365.952534,-365.95159,-365.991104,30.614,-1944.5594021951,-1957.7163833981,-1968.978287421,-1808.1508682661 +gdb_81158,OC1C2CC1(OC2)C#C,2.55997,1.69341,1.25465,0.7649,74.77,-0.2341,0.023,0.2572,1019.5262,0.1355,-421.760017,-421.752203,-421.751259,-421.791963,31.212,-1695.0718639391,-1705.278297824,-1714.761213832,-1578.9783063761 +gdb_11630,O=C1C2CC1(N2)C#N,3.5336,1.92258,1.52739,4.1623,61.62,-0.2772,-0.0286,0.2486,804.6718,0.084712,-377.472555,-377.466156,-377.465211,-377.503262,23.594,-1258.3450527181,-1264.9953931001,-1271.513329083,-1176.982863287 +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_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_694,OC1CN2CC12,6.88853,3.57139,3.00581,1.7907,49.2,-0.235,0.0621,0.2971,480.0539,0.108991,-286.432515,-286.427104,-286.426159,-286.461069,20.301,-1189.1772456841,-1197.335490193,-1204.447677199,-1104.969930447 +gdb_95661,CC1CCNC(=O)C=C1,2.92727,1.22522,0.94176,4.413,83.34,-0.2374,-0.0257,0.2117,1279.4193,0.173067,-403.197141,-403.18848,-403.187536,-403.230675,33.075,-1956.757549646,-1969.0981416401,-1980.360045663,-1821.5519504701 +gdb_14844,CNC1CNC1C#N,2.90748,1.69731,1.17926,4.8787,69.43,-0.2299,0.0165,0.2464,1026.9887,0.143288,-360.013718,-360.005472,-360.004527,-360.046769,29.482,-1584.973527362,-1594.907622341,-1604.390538349,-1471.60273135 +gdb_15883,CC1OC(=N)C1CO,2.86159,1.86498,1.25328,3.0933,65.51,-0.2618,0.0189,0.2807,973.6608,0.142287,-401.000133,-400.992065,-400.991121,-401.032671,29.678,-1600.648074673,-1610.693866254,-1620.177409771,-1487.059533038 +gdb_10765,CCC(C)(O)C1CN1,3.47308,1.41403,1.29265,2.8369,74.16,-0.2342,0.0593,0.2935,1073.2247,0.187117,-366.242115,-366.232523,-366.231579,-366.275966,35.607,-1888.4845704461,-1901.1288767961,-1912.984404333,-1749.234048256 +gdb_61207,CC(CC#C)N(C)C=O,1.77542,1.40005,0.95106,3.9313,81.68,-0.2406,0.0322,0.2728,1319.7279,0.168006,-403.142766,-403.132148,-403.131203,-403.179255,37.625,-1922.636747771,-1933.749304652,-1945.010581166,-1789.2854376901 +gdb_111552,COC1C2CC3C2C13O,2.63872,1.56426,1.19503,1.0843,75.04,-0.2421,0.0825,0.3246,1091.5705,0.158773,-422.959124,-422.950854,-422.949909,-422.99191,31.979,-1819.670678488,-1831.368073757,-1842.036354266,-1690.733266713 +gdb_112242,CCC1NC(=O)C1C=O,2.05839,1.417,0.91905,3.3561,74.25,-0.2537,-0.032,0.2217,1276.4852,0.145817,-439.119054,-439.109612,-439.108668,-439.154276,33.272,-1771.4240215141,-1781.4967959821,-1791.572707995,-1650.39259563 +gdb_106664,CC12CC1(CO)CC2O,2.61526,1.18291,1.01483,1.3884,79.02,-0.2466,0.0693,0.3159,1269.6977,0.181126,-424.194226,-424.18454,-424.183595,-424.228508,36.659,-1966.8566794921,-1979.4426275051,-1991.2969000241,-1825.487059409 +gdb_115272,CC1(C)OCC(CO)O1,2.73979,1.2221,1.06901,1.8149,74.32,-0.251,0.0759,0.3269,1238.0834,0.180981,-461.374809,-461.365204,-461.36426,-461.409352,36.045,-1943.4982844761,-1956.1344332091,-1967.989333237,-1802.0364205701 +gdb_58891,CC(C)C12CC1OCC2,3.03131,1.22482,1.04206,1.4882,84.35,-0.2235,0.0806,0.3041,1266.9591,0.206015,-388.286818,-388.277634,-388.276689,-388.320584,35.805,-2161.292225669,-2175.9709161971,-2189.011180726,-2006.4838728421 +gdb_26134,CC(O)C1=C(O)N=CO1,2.671,1.29489,1.0543,1.7379,67.5,-0.2202,-0.0037,0.2165,1162.7495,0.12378,-475.0518,-475.043074,-475.04213,-475.085677,31.733,-1592.8882983791,-1601.6326362941,-1610.522556297,-1484.12781099 +gdb_8479,CC12CC1(C)C(O)C2,2.76649,1.91199,1.53944,1.6654,75.41,-0.2407,0.0732,0.3139,946.9565,0.175768,-348.985369,-348.976724,-348.97578,-349.017766,33.234,-1876.32093599,-1888.6715681281,-1899.93409966,-1743.1516035191 +gdb_73358,CC12CCC3C1N3CC2,2.40951,1.89504,1.54669,1.585,83.49,-0.2193,0.08,0.2993,1000.2956,0.197586,-367.215016,-367.207487,-367.206543,-367.246562,31.452,-2104.3075058701,-2119.1361710491,-2131.584067082,-1954.7394807021 +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_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_116584,CCN=C1CN=CN1C,3.11075,1.06762,0.81081,1.3806,85.22,-0.2144,0.0,0.2144,1441.1262,0.170862,-399.356654,-399.34699,-399.346045,-399.392486,33.96,-1895.978282924,-1907.688855882,-1918.950132396,-1761.854509264 +gdb_47140,O=C1CCC=C1C1CN1,3.3001,1.30685,1.01568,3.8552,81.18,-0.2298,-0.0489,0.1809,1180.6116,0.149377,-401.96467,-401.956686,-401.955742,-401.997701,30.005,-1811.2225248211,-1822.21083492,-1832.286746933,-1689.0722503901 +gdb_125946,CC1CCC2=C1N=NO2,2.8892,1.61532,1.09209,4.2366,74.81,-0.2466,-0.0358,0.2108,1083.3121,0.136739,-417.999179,-417.991368,-417.990424,-418.031566,29.294,-1684.2730615581,-1694.4807504611,-1703.9636664691,-1568.0960452981 +gdb_7779,CC1CC(=N)OCO1,3.68625,1.75352,1.25508,2.2109,66.16,-0.2622,0.0163,0.2785,960.6181,0.143364,-401.019411,-401.011933,-401.010989,-401.051212,28.057,-1612.745193175,-1623.161215066,-1632.644758583,-1498.6941774071 +gdb_32178,c1cnc(nc1O)CO,3.81095,1.17093,0.9007,3.0362,70.57,-0.2551,-0.0401,0.215,1208.9323,0.114503,-454.012548,-454.004941,-454.003997,-454.04511,28.414,-1556.32899653,-1564.8869642721,-1573.18388827,-1453.3767324451 +gdb_116179,OCC1COCC(O)C1,3.07971,1.00457,0.79858,1.2741,74.95,-0.2404,0.0712,0.3116,1429.3145,0.182988,-461.360074,-461.350767,-461.349823,-461.394018,35.151,-1934.2519393611,-1947.075085776,-1958.929985804,-1792.414197564 +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_109965,CC1CC(C#C)C1CO,2.30121,1.32823,0.9538,1.9634,84.73,-0.2531,0.037,0.2901,1292.1442,0.181282,-387.046494,-387.036813,-387.035869,-387.080708,36.906,-2010.8293726671,-2023.4190857341,-2035.273985762,-1869.6731056441 +gdb_67630,CC12C3C4OC1C2(O)C34,2.44242,1.95431,1.60536,0.4464,70.06,-0.2181,0.0725,0.2905,915.1913,0.135701,-421.76296,-421.755641,-421.754697,-421.79428,29.572,-1696.9186229261,-1707.4356737661,-1716.9185897741,-1580.432244729 +gdb_71692,CC12C3C4C1C4(O)CN23,3.54613,1.51024,1.42393,1.3296,74.08,-0.2246,0.0642,0.2888,980.345,0.147926,-401.888016,-401.880624,-401.879679,-401.919221,30.365,-1763.1214499351,-1774.4812453621,-1784.556529866,-1639.8253440701 +gdb_115384,CCC1COC(C)CO1,3.23738,1.04736,0.93494,0.2154,82.07,-0.2311,0.0879,0.319,1390.4298,0.206005,-425.436227,-425.426749,-425.425805,-425.470354,36.089,-2118.371865087,-2132.86544046,-2145.9063324981,-1963.534019337 +gdb_133015,CN=C1NC=C(F)C=N1,5.01069,1.00839,0.84382,2.6837,76.59,-0.1989,-0.0597,0.1392,1277.9204,0.112852,-458.114285,-458.10624,-458.105296,-458.147559,29.2,-1511.339111266,-1519.622230066,-1527.919154064,-1408.868774093 +gdb_62685,CC1(O)C2C3CC3C12C,2.39382,1.68821,1.28301,1.1594,82.6,-0.2019,0.0734,0.2753,1086.4416,0.180547,-387.010699,-387.001599,-387.000655,-387.04368,36.099,-1988.367688012,-2001.321983808,-2013.176883836,-1846.437702392 +gdb_67570,CC12C3OC3C3C1OC23,2.92875,2.00729,1.48058,1.9116,69.84,-0.2396,0.0628,0.3024,896.3121,0.1362,-421.733865,-421.727237,-421.726293,-421.764433,27.689,-1678.6612485711,-1689.61190813,-1699.094824138,-1561.702983606 +gdb_78373,OC1C2C1C1=CCOC21,4.12385,1.22851,1.13787,2.4107,75.17,-0.2254,0.0018,0.2272,1094.7433,0.136452,-421.754085,-421.746821,-421.745877,-421.785641,28.881,-1691.349480551,-1701.9010443861,-1711.383960394,-1575.011194478 +gdb_90281,CC1CC2=CC(=O)NC12,3.38359,1.32536,1.17842,4.5049,79.27,-0.2406,-0.0275,0.2131,1093.2084,0.149322,-401.973533,-401.965837,-401.964892,-402.005534,30.319,-1816.784137088,-1827.9531697791,-1838.028454283,-1693.9875283871 +gdb_81983,CC1(C#N)C2NC2C1N,2.46652,1.4425,1.31553,4.6931,76.15,-0.2405,0.0368,0.2773,1064.6569,0.148402,-398.09316,-398.08449,-398.083546,-398.126024,33.177,-1730.976046392,-1741.5332578081,-1751.609169821,-1608.360787792 +gdb_74560,CC1=CC2C(C1)C2C#C,2.4186,1.53274,1.2298,0.8604,86.72,-0.2179,0.0196,0.2375,1110.2102,0.158773,-348.728116,-348.719668,-348.718724,-348.76088,33.108,-1948.062784942,-1959.6497386271,-1970.318646645,-1819.623615313 +gdb_27026,NC1=C(OC(=N)O1)C#C,3.00096,1.37468,0.94375,3.992,74.14,-0.1993,-0.0094,0.1898,1146.8487,0.088236,-452.730575,-452.722443,-452.721499,-452.763171,30.415,-1379.731021187,-1386.182441216,-1393.293373204,-1290.17105418 +gdb_19,CC(=O)N,10.78886,9.27509,5.14977,3.6367,31.83,-0.2436,0.0347,0.2783,267.6148,0.07319,-209.159302,-209.15402,-209.153076,-209.187468,16.561,-825.772351077,-830.456078253,-835.198163766,-772.94676093 +gdb_59309,CC(C)C1OC(=N)C1O,2.69495,1.24734,0.94937,1.3092,76.84,-0.2685,0.0134,0.2819,1284.8933,0.169166,-440.28929,-440.279359,-440.278415,-440.324295,36.044,-1877.9060237241,-1889.449051779,-1900.710955802,-1743.367466615 +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_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_108628,CCC1=C(C)C2OC2C1,2.58745,1.31597,0.96537,1.9599,85.25,-0.2242,0.0132,0.2374,1291.2256,0.181788,-387.094306,-387.085125,-387.08418,-387.128501,34.474,-2040.8318329751,-2053.7353005421,-2065.589573061,-1899.6636432811 +gdb_4611,c1c(=O)occ(n1)N,5.80834,1.62812,1.27336,4.3771,62.13,-0.2162,-0.0803,0.1359,867.2704,0.084855,-414.696169,-414.689575,-414.68863,-414.726919,24.678,-1261.988997481,-1268.516346099,-1275.034282082,-1180.397767265 +gdb_130737,C#CCn1c(=O)[nH]nn1,3.13537,1.27482,1.02051,0.2781,65.1,-0.2565,-0.0294,0.2272,1115.3849,0.089116,-448.883358,-448.875422,-448.874478,-448.91695,28.16,-1314.728618895,-1321.302403179,-1328.413335167,-1225.433460686 +gdb_127074,Cc1c(cno1)N(C)C,2.56337,1.31769,1.06093,3.1736,78.7,-0.2257,-0.0049,0.2208,1217.8784,0.158087,-419.192462,-419.183042,-419.182097,-419.227693,33.657,-1805.217263691,-1816.1923961011,-1826.86067661,-1677.453921255 +gdb_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_127207,Cn1c(n[nH]c1=O)C#C,3.46619,1.37301,0.9896,2.6824,73.48,-0.2233,-0.0356,0.1877,1107.3739,0.101094,-432.877872,-432.869503,-432.868559,-432.911049,29.992,-1459.890275865,-1467.081529005,-1474.785456998,-1363.957327454 +gdb_28410,c1c(oc(=O)c(n1)O)O,3.23486,1.47333,1.01228,2.5293,63.36,-0.2202,-0.0631,0.1571,1047.5537,0.077323,-509.814604,-509.807313,-509.806368,-509.8464,27.472,-1308.05506068,-1314.145035525,-1320.662343999,-1224.474626934 +gdb_67524,CC12C3CC3N1CC2=O,2.46301,1.78192,1.51296,2.1229,75.24,-0.2354,-0.0295,0.2059,967.0441,0.146915,-401.89703,-401.889249,-401.888305,-401.928996,30.705,-1768.777816061,-1779.8935104871,-1789.9694225,-1645.959244545 +gdb_123004,C1CC1(CCCCO)O,4.68157,0.54382,0.52801,2.1819,82.92,-0.2532,0.0721,0.3253,2134.8799,0.203556,-425.407194,-425.396351,-425.395407,-425.444029,39.368,-2100.1533962901,-2113.790421878,-2126.831313916,-1947.0148449121 +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_96096,CC1COCC2(CC2)C1,2.66595,1.32293,1.01686,1.2758,85.87,-0.2419,0.0824,0.3243,1273.1727,0.207234,-388.294239,-388.285553,-388.284609,-388.327102,34.718,-2165.9489699581,-2180.940159968,-2193.981052006,-2010.573976504 +gdb_68995,CC12CC1(OC2)C1CC1,2.9093,1.26621,1.16882,1.6684,83.67,-0.219,0.0792,0.2982,1193.6227,0.181842,-387.040887,-387.032095,-387.031151,-387.074393,33.934,-2007.310929704,-2020.4584982721,-2032.3133983,-1865.710386309 +gdb_86872,CN1CC(NC1=O)C=O,2.79768,1.32408,1.07939,4.9777,70.0,-0.243,-0.0427,0.2003,1145.5889,0.136358,-455.200568,-455.19188,-455.190936,-455.234471,30.823,-1673.970618796,-1683.6273547971,-1693.110270805,-1558.488882508 +gdb_51451,O=COC1C2CC2C1=O,3.17529,1.11429,0.91197,4.914,68.53,-0.2544,-0.0351,0.2194,1237.3101,0.111269,-457.766073,-457.758051,-457.757107,-457.800113,28.525,-1562.5388255941,-1570.8370046101,-1579.133928608,-1460.8742099771 +gdb_68561,CC12OC(C=C1)C2C#N,2.59842,1.63278,1.37437,2.3983,72.48,-0.257,-0.0239,0.233,984.8202,0.123861,-400.718906,-400.711286,-400.710342,-400.750807,29.628,-1657.3460228591,-1666.785640746,-1675.675560749,-1547.85762503 +gdb_66284,OC1(CCOC1=O)C#C,2.10469,1.6661,1.44292,3.2686,66.39,-0.2676,-0.0134,0.2542,989.6314,0.111491,-457.764965,-457.756695,-457.755751,-457.797751,30.918,-1561.8435456221,-1569.986102406,-1578.283026404,-1459.392033719 +gdb_55148,CC(=O)C1CC2CC2C1,3.00432,1.26628,1.17537,2.6439,81.41,-0.2419,-0.0112,0.2307,1173.2819,0.183273,-387.115729,-387.107045,-387.106101,-387.14947,33.165,-2054.274958282,-2067.4902978221,-2079.34519785,-1912.821879502 +gdb_82249,OC1C2NC2C2CCC12,2.46513,1.89705,1.40279,2.4688,76.53,-0.2366,0.0651,0.3017,988.7506,0.174352,-403.117874,-403.110515,-403.109571,-403.149576,30.276,-1907.016793743,-1920.1744024551,-1931.436306478,-1770.6615980791 +gdb_26891,c1cc(=O)oc(c1N)N,3.12267,1.42698,0.98484,5.5015,75.79,-0.197,-0.0341,0.1629,1124.0158,0.113724,-454.007553,-453.999489,-453.998545,-454.039876,30.999,-1553.194589075,-1561.465785204,-1569.762709202,-1450.092350339 +gdb_65265,CC1(CN1)C1COCO1,3.352,1.16926,1.1501,0.8223,74.36,-0.2448,0.0754,0.3202,1173.0575,0.17173,-440.256753,-440.248065,-440.247121,-440.290646,32.317,-1857.488763391,-1869.8117851331,-1881.073689156,-1722.252416274 +gdb_18453,CCC1C2CC(=O)C12,3.27784,1.62393,1.34973,3.244,72.23,-0.2378,-0.0085,0.2293,986.187,0.153528,-347.799981,-347.792205,-347.791261,-347.832434,29.298,-1760.3309174121,-1771.4497493831,-1781.526288905,-1640.567687217 +gdb_60169,CC(C)CC1CC1(C)O,3.2104,0.78232,0.72465,1.2085,89.95,-0.2448,0.0784,0.3232,1723.8897,0.226015,-389.489101,-389.477971,-389.477026,-389.525182,41.932,-2287.8840088021,-2303.1186723041,-2317.344928843,-2121.157377538 +gdb_122267,CCCCC1(CC1)C=O,2.65807,0.84221,0.71472,2.787,87.6,-0.2477,-0.0148,0.2329,1700.5184,0.203814,-388.304246,-388.293823,-388.292879,-388.340341,37.872,-2172.228452521,-2186.1296593981,-2199.170551436,-2018.8815681551 +gdb_61586,CC(OC1CC1)C1CC1,2.98942,1.00916,0.85028,1.0829,86.46,-0.2372,0.0858,0.3231,1467.4367,0.204339,-388.255362,-388.245584,-388.24464,-388.290721,36.857,-2141.553302565,-2155.859252747,-2168.900144785,-1987.744571575 +gdb_87163,CC1NC1(C)C1CCO1,3.45349,1.00893,0.99048,1.3914,83.04,-0.2391,0.0688,0.3079,1349.0523,0.193454,-404.310441,-404.300704,-404.29976,-404.345597,35.789,-2027.5116994321,-2040.9541972301,-2053.402093263,-1879.952958082 +gdb_126851,CCn1c(cnn1)CO,1.88996,1.7372,1.03244,3.4668,74.28,-0.2546,-0.0073,0.2473,1180.7406,0.14867,-435.265718,-435.256848,-435.255904,-435.300003,31.815,-1702.581891651,-1713.012973758,-1723.088885771,-1580.602299668 +gdb_8921,CNC(C)C(O)C#N,2.40737,1.7268,1.28705,4.8427,68.33,-0.2549,0.0244,0.2792,1027.0181,0.153183,-381.122537,-381.113329,-381.112385,-381.156347,32.942,-1665.1867478141,-1675.4057318791,-1685.482271401,-1545.658833494 +gdb_60282,CC(O)CN=C(N)C#N,3.81436,0.74767,0.64493,5.0008,78.91,-0.2574,-0.0486,0.2088,1690.7002,0.145822,-435.280234,-435.270034,-435.26909,-435.315976,36.515,-1711.6908122951,-1721.287307432,-1731.363219445,-1590.625500925 +gdb_108394,COC12COC1C2C#N,2.40846,1.4643,1.12951,4.3429,69.82,-0.2596,0.0246,0.2842,1103.8478,0.122928,-437.832822,-437.824326,-437.823381,-437.866386,30.485,-1592.1534853401,-1601.042777834,-1609.932070328,-1483.452611306 +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_34174,N#CC12OC3C4C1N4C23,4.0661,1.6204,1.41968,3.7925,64.51,-0.2735,-0.0198,0.2537,869.8143,0.090423,-415.51003,-415.504071,-415.503127,-415.540408,23.769,-1378.012901545,-1385.82852614,-1392.939458128,-1287.317143248 +gdb_51529,O=CNC1CC(C1)C#N,3.76836,0.83007,0.76316,6.391,75.45,-0.2641,0.0127,0.2768,1469.4507,0.136651,-418.037399,-418.028664,-418.02772,-418.072199,31.148,-1708.256455538,-1717.8843261251,-1727.367242133,-1593.593618495 +gdb_69786,CC12CC1C1CN1C2=O,2.60189,1.87594,1.33696,3.9389,75.21,-0.2468,-0.0107,0.2361,989.8219,0.148476,-401.9413,-401.933634,-401.93269,-401.973121,30.225,-1796.5576394911,-1807.7454974521,-1817.821409465,-1673.6480791701 +gdb_83392,OC1C2OCC11OCC21,2.87893,1.73443,1.56636,1.8961,66.72,-0.2354,0.0542,0.2896,907.8522,0.13761,-458.866524,-458.85987,-458.858926,-458.897125,27.925,-1625.2301122391,-1636.163829055,-1645.646745063,-1508.036531399 +gdb_10683,CC(C)C1(CN1)C#C,2.7452,1.80481,1.32985,2.011,77.33,-0.2424,0.043,0.2854,1004.2524,0.163585,-327.868229,-327.859264,-327.85832,-327.901272,33.968,-1790.886213149,-1802.1474896631,-1812.81702519,-1664.7556491311 +gdb_78942,CC1C2C3N4C2C1C34C,3.49951,1.51451,1.33129,1.9106,81.1,-0.2225,0.0756,0.2981,1046.6719,0.171788,-365.939146,-365.931577,-365.930633,-365.970674,30.745,-1931.539217954,-1944.5656772851,-1955.827581308,-1795.330859396 +gdb_22231,C[NH2+]CC(=N[O-])C(N)=O,2.85012,1.08507,0.81252,4.8528,76.64,-0.1816,-0.039,0.1427,1389.3562,0.14611,-472.366304,-472.357117,-472.356172,-472.400221,33.833,-1629.0246591621,-1639.256193407,-1649.3314779111,-1506.5581201951 +gdb_114762,CCC1OC2CC2C=C1,3.40856,1.19862,0.96669,1.0558,85.0,-0.232,0.0143,0.2463,1285.9098,0.183089,-387.083836,-387.075328,-387.074384,-387.117002,33.201,-2034.2618137451,-2047.587594869,-2059.442494897,-1892.44791729 +gdb_132963,Cn1c(ccnc1=O)F,2.42973,1.91899,1.0795,4.5704,67.69,-0.2399,-0.0538,0.186,1013.1098,0.101131,-478.034708,-478.027004,-478.02606,-478.068087,27.642,-1473.6747660681,-1481.283312693,-1488.987240686,-1378.007881473 +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_115032,OCC1CC=CC1C#C,2.07053,1.52608,0.97234,0.7732,82.23,-0.2411,0.02,0.261,1225.5944,0.158638,-385.858718,-385.849682,-385.848738,-385.892521,34.151,-1893.3408625971,-1904.5582134811,-1915.227121499,-1765.2976511471 +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_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_129680,C(=O)Nc1c([nH]nn1)N,3.31031,1.40466,0.99269,1.6048,67.82,-0.2061,-0.0014,0.2047,1091.2226,0.103664,-466.208759,-466.201095,-466.200151,-466.241415,28.421,-1369.973883746,-1377.606275713,-1385.310203706,-1273.097789308 +gdb_132453,c1c(c(=O)[nH]c(n1)F)N,3.31678,1.38346,0.97711,1.1549,65.38,-0.2099,-0.0333,0.1767,1077.4392,0.091033,-494.10429,-494.097086,-494.096141,-494.135873,27.711,-1368.733925962,-1375.767046834,-1382.877351313,-1278.31740917 +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_35452,C#CC1OC2CC12C#C,2.5448,1.4127,1.09975,1.1935,79.12,-0.238,0.01,0.248,1112.5477,0.109736,-383.371248,-383.363003,-383.362059,-383.404001,31.578,-1588.134290195,-1596.293789722,-1604.59071372,-1486.174117839 +gdb_43931,O=C1CC23CC(CC12)O3,3.43174,1.60545,1.36967,3.6902,72.57,-0.2444,-0.0171,0.2272,954.0388,0.136955,-421.789817,-421.783127,-421.782183,-421.820728,27.602,-1713.7716321391,-1724.6833861401,-1734.166302148,-1597.028602761 +gdb_96844,CN=C1NC(=N)C(C)O1,3.33139,1.18056,0.91598,0.2453,79.59,-0.2339,0.0096,0.2435,1286.3594,0.147784,-435.306397,-435.297158,-435.296214,-435.341187,33.047,-1728.108330262,-1738.307861548,-1748.383773561,-1606.445630324 +gdb_122587,CCCCC1COC1=O,3.67178,0.73329,0.64232,3.882,79.18,-0.2701,0.0104,0.2804,1777.6184,0.182006,-424.263672,-424.253934,-424.252989,-424.29948,34.578,-2010.4346695061,-2022.9879870511,-2034.8422595701,-1870.0226281571 +gdb_3322,COC1CC2OC12,6.44928,1.96586,1.76409,2.6981,57.17,-0.2488,0.0782,0.327,741.358,0.12421,-345.595084,-345.588404,-345.58746,-345.62583,24.217,-1399.271023938,-1408.410692523,-1416.708871539,-1300.678692385 +gdb_77578,CC12NC1C1(CN1)C2O,2.80627,1.41982,1.22266,3.9289,76.42,-0.225,0.0688,0.2937,1103.9722,0.159191,-419.132136,-419.123532,-419.122588,-419.165103,33.246,-1767.362155757,-1778.8493355111,-1789.518243529,-1638.178132945 +gdb_14457,OC12CC3C1CCC23,3.22612,2.37658,1.98252,1.2312,71.02,-0.2536,0.0806,0.3342,774.3151,0.156118,-347.774976,-347.768513,-347.767569,-347.805104,26.714,-1744.640054867,-1756.582806155,-1766.659345677,-1623.417866247 +gdb_43165,O=C1C2CCC1N=CO2,2.25138,1.94099,1.83738,2.8939,67.85,-0.2317,-0.0349,0.1968,874.7252,0.127266,-437.913862,-437.907042,-437.906098,-437.945197,26.514,-1643.0068147001,-1652.9478122781,-1661.837732281,-1532.9072231051 +gdb_55025,CC(=O)C1OC1C1CO1,2.95197,1.01038,0.94002,1.1731,69.79,-0.2559,-0.0366,0.2193,1301.8214,0.132708,-458.927864,-458.918696,-458.917752,-458.963389,32.01,-1663.7215142991,-1673.0776734891,-1682.5605894971,-1549.617787775 +gdb_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_125173,Cc1c2n(nn1)CCC2,3.22056,1.53588,1.07299,5.1246,78.43,-0.2338,0.0127,0.2465,1118.9222,0.150772,-398.151902,-398.144108,-398.143164,-398.184806,28.794,-1767.8371800701,-1778.9440893701,-1789.020001383,-1645.2470218301 +gdb_70782,OC12CC3(C#C)C1NC23,3.95119,1.33294,1.13075,0.9838,76.62,-0.2351,0.0315,0.2666,1058.5944,0.123413,-400.619061,-400.611453,-400.610509,-400.650761,30.532,-1594.6923867541,-1604.139534749,-1613.029454752,-1485.0778596161 +gdb_64737,CC1(CC#C)COC1=O,2.66059,1.27768,1.11071,3.9467,73.19,-0.2635,0.0078,0.2713,1150.5947,0.133724,-421.819905,-421.810788,-421.809844,-421.853975,33.132,-1732.6521229311,-1742.0409125891,-1751.523828597,-1617.8913944841 +gdb_11147,N=C1CN=C(N1)C#N,6.12677,1.39068,1.1414,2.5729,64.29,-0.258,-0.0701,0.1879,950.015,0.085342,-373.731295,-373.724438,-373.723494,-373.7626,24.631,-1259.831621539,-1266.19393529,-1272.712498782,-1178.484492324 +gdb_112512,CCC1CC(C#N)C1C,2.11014,1.20811,1.08456,4.0023,85.89,-0.2939,0.0315,0.3254,1306.1594,0.193955,-367.230899,-367.221072,-367.220128,-367.265675,36.419,-2114.2742313171,-2127.6608808141,-2140.108776847,-1966.7330602191 +gdb_15701,OCC1CCOC1=O,3.63483,1.75555,1.2477,4.4856,60.35,-0.2654,0.0005,0.2659,939.4729,0.132181,-420.923602,-420.916341,-420.915397,-420.955372,26.846,-1564.8951218891,-1574.558760489,-1583.449308001,-1457.5622174751 +gdb_90331,OC1CC2=CCC3C1C23,2.65739,1.80569,1.78316,1.2685,80.73,-0.2176,0.0032,0.2208,908.424,0.161851,-385.848889,-385.841966,-385.841022,-385.879736,29.229,-1887.173076636,-1899.7163540371,-1910.385262055,-1757.2749485821 +gdb_12601,CC1C(=O)CNC1=O,3.1285,2.09133,1.31618,2.2819,61.65,-0.2465,-0.0362,0.2102,887.9761,0.11882,-399.867035,-399.859323,-399.858379,-399.899599,27.626,-1517.470501705,-1525.962581002,-1534.260132509,-1417.269237076 +gdb_83643,CC1C2CCC2C11CC1,2.30161,1.6722,1.2461,0.197,88.9,-0.2524,0.0821,0.3345,1136.9032,0.206553,-351.118995,-351.110423,-351.109479,-351.152131,34.348,-2192.657635525,-2207.7209890701,-2220.761881108,-2037.7099757001 +gdb_130823,c1c(nno1)C(=O)C=O,4.54695,1.05713,0.85772,2.4621,60.36,-0.2656,-0.1182,0.1475,1191.0854,0.06348,-488.662447,-488.654797,-488.653853,-488.695751,25.825,-1200.6468551861,-1205.623001556,-1211.547941534,-1124.6461026511 +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_120023,COCC1C(O)CC1=O,2.5828,1.07018,0.84223,3.4607,73.6,-0.237,-0.0169,0.2201,1408.8105,0.156196,-460.147793,-460.137868,-460.136923,-460.183849,34.801,-1801.3863212461,-1812.0445616111,-1822.7128421201,-1674.2448402291 +gdb_68939,CC12CC1(C=O)C(=O)O2,2.28906,1.67563,1.18096,2.6308,67.35,-0.2688,-0.0503,0.2184,1040.4667,0.110302,-457.779011,-457.770725,-457.769781,-457.812069,30.003,-1570.6575370361,-1578.7900536761,-1587.0869776741,-1468.3767075811 +gdb_86718,OC1CC(C=O)C2NC12,3.4105,1.12303,0.96277,2.9584,71.86,-0.2369,-0.0218,0.2152,1217.9725,0.148526,-439.075398,-439.067213,-439.066269,-439.108788,30.91,-1744.0294886101,-1754.8910418911,-1764.966953904,-1621.8484662381 +gdb_46909,O=C1CCC2CN2CC1,3.06369,1.36169,1.04794,2.4641,79.25,-0.2338,-0.012,0.2219,1160.912,0.172985,-403.149618,-403.141716,-403.140772,-403.182114,31.178,-1926.936439439,-1939.753310764,-1951.015214787,-1791.0794859211 +gdb_17885,OC1C2CC1N=CO2,4.05197,2.08291,1.8677,2.4472,59.77,-0.244,0.0133,0.2572,741.5895,0.121192,-399.78125,-399.775078,-399.774134,-399.811154,24.69,-1463.6396421401,-1473.098085297,-1481.395636804,-1361.7692035711 +gdb_27334,c1c(c(=O)nc(o1)O)N,3.38133,1.44176,1.01181,3.1325,63.9,-0.222,-0.0314,0.1906,1065.0622,0.090895,-489.943508,-489.936198,-489.935254,-489.975207,28.07,-1376.6725423211,-1383.639147239,-1390.750079227,-1286.2936760691 +gdb_24616,c1c(nc[nH]1)C2COC2,4.91089,0.98363,0.93066,3.9924,73.88,-0.2236,0.0234,0.2471,1260.7072,0.138686,-418.01866,-418.010988,-418.010044,-418.052787,27.94,-1696.4975643871,-1706.7924770411,-1716.275393049,-1581.4124137871 +gdb_3634,C#Cc1cnn[nH]1,9.99253,1.97623,1.64993,4.0454,58.04,-0.2523,-0.0389,0.2135,676.362,0.068171,-318.323005,-318.317441,-318.316496,-318.352268,20.287,-1056.4208141351,-1061.817391535,-1067.149963017,-989.913017752 +gdb_46649,O=C1CNC2C(C#C)C12,2.37223,1.56739,1.38866,2.8194,74.49,-0.2188,-0.0214,0.1974,1004.7218,0.124462,-400.710798,-400.702983,-400.702039,-400.743216,30.178,-1652.258179887,-1661.575433519,-1670.465353522,-1543.094204211 +gdb_8182,CC1OC2CC1(C)C2,2.63548,2.5382,1.71004,1.6183,74.21,-0.2337,0.0842,0.318,863.1357,0.177741,-348.996208,-348.988701,-348.987756,-349.027273,30.296,-1883.1225060411,-1896.187243421,-1907.449147444,-1749.117331582 +gdb_7117,CCOC(=O)CC=O,5.4826,0.89144,0.81287,3.1483,63.5,-0.2575,-0.0307,0.2269,1388.3464,0.127314,-420.924011,-420.914858,-420.913914,-420.959673,30.347,-1565.1517730701,-1573.628164642,-1582.518712154,-1460.261133684 +gdb_64997,C1CC1(C(=O)CC=O)O,3.77592,0.91425,0.79749,3.6812,70.42,-0.2467,-0.0319,0.2148,1408.5362,0.13192,-458.970222,-458.960694,-458.95975,-459.00591,33.822,-1690.3015405211,-1699.431796471,-1708.914712479,-1576.300097964 +gdb_21310,COCc1c[nH]nn1,7.43369,1.12701,0.99084,3.522,63.39,-0.2486,0.0028,0.2515,1134.3074,0.119716,-395.964518,-395.956844,-395.9559,-395.997992,26.276,-1417.7668517131,-1426.282148843,-1434.57970035,-1317.776430108 +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_112382,COC1CC(=O)CC1=O,2.62596,1.3262,1.0374,1.8747,69.35,-0.2393,-0.0468,0.1925,1170.5619,0.133557,-458.995908,-458.986972,-458.986028,-459.030712,31.84,-1706.4197366951,-1715.921477973,-1725.404393981,-1591.8635761821 +gdb_112200,CCC1OC(=O)C11CO1,2.523,1.32617,0.96798,4.2834,69.35,-0.2719,-0.0149,0.257,1229.6725,0.134448,-458.965796,-458.957191,-458.956246,-458.999461,31.131,-1687.5241856871,-1697.233632444,-1706.715920943,-1572.2532924231 +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_2657,CCC#CCC#C,7.90373,0.96804,0.92494,0.7323,70.95,-0.2476,0.0425,0.2901,1259.2654,0.122515,-271.324234,-271.315706,-271.314762,-271.358919,29.128,-1502.661916814,-1510.643203785,-1518.941382801,-1407.053390556 +gdb_20512,CC(=O)c1ccn[nH]1,4.93391,1.5899,1.21154,2.2015,66.21,-0.2574,-0.0552,0.2022,935.1211,0.108536,-378.76514,-378.757983,-378.757039,-378.796896,25.717,-1441.602153569,-1449.553947617,-1457.258503119,-1347.527259307 +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_3533,OC1C2C3CC2C13,7.15977,2.30066,2.23,1.5147,60.59,-0.2522,0.0708,0.323,633.7925,0.126275,-308.434866,-308.42932,-308.428376,-308.463819,22.367,-1435.408639739,-1445.260531039,-1453.558710055,-1335.947208221 +gdb_2594,C#CC1(CC1)CO,2.92428,2.82991,1.71115,1.3442,63.4,-0.2512,0.0419,0.2931,758.8998,0.123562,-308.46607,-308.458518,-308.457574,-308.497475,27.969,-1454.989430575,-1463.582538821,-1471.880717837,-1357.066651125 +gdb_41252,C1OC2C3NC4C3NC124,2.99045,2.15807,1.72596,1.6444,70.64,-0.2251,0.0449,0.27,825.4705,0.139883,-417.882309,-417.876438,-417.875494,-417.912199,25.351,-1610.9360847281,-1622.3611410911,-1631.844057099,-1493.192178495 +gdb_93992,CN1CCN(C1=O)C=O,3.06673,1.37685,0.97321,6.6503,72.57,-0.2462,-0.0083,0.2379,1177.4055,0.13679,-455.212771,-455.203996,-455.203052,-455.246695,30.568,-1681.628111123,-1691.230253841,-1700.713169849,-1566.159552524 +gdb_106330,COC12CN(C)C1C2C,2.73799,1.2568,1.04506,1.7295,83.57,-0.1967,0.0796,0.2763,1271.2568,0.192131,-404.283873,-404.273928,-404.272984,-404.318453,36.727,-2010.8400403201,-2024.152016246,-2036.599912279,-1862.919853786 +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_94984,CC1CCC2C3CC1C23,2.66139,1.65951,1.27859,0.2115,87.91,-0.2423,0.0834,0.3257,1098.6544,0.209338,-351.147534,-351.139819,-351.138874,-351.179193,32.352,-2210.5661148761,-2226.1672436341,-2239.207508163,-2054.6916242581 +gdb_77570,CC1C2(C)OC2C1(C)O,2.3259,1.45013,1.28491,1.7122,78.28,-0.2457,0.0712,0.317,1142.4945,0.178974,-424.202609,-424.192736,-424.191791,-424.23634,37.796,-1972.1170874391,-1984.5856912691,-1996.4399637881,-1830.401709897 +gdb_28376,CC1=NC=C(O)C(=N)O1,3.20682,1.42845,0.99433,2.1405,74.99,-0.2164,-0.0402,0.1762,1130.4715,0.112647,-453.984434,-453.976401,-453.975457,-454.017033,30.048,-1538.6872085041,-1546.977857412,-1555.27478141,-1435.758162252 +gdb_106346,CCC12CC(C1)(O2)C=O,4.70379,0.94673,0.91535,2.756,77.41,-0.2472,-0.0391,0.2082,1336.6604,0.156466,-422.974715,-422.965574,-422.96463,-423.009537,33.309,-1829.4541713071,-1840.6050062371,-1851.273914255,-1701.7943678561 +gdb_102446,CNC(CO)C(=O)C#N,1.94182,1.2058,1.02574,4.1279,70.58,-0.2464,-0.0872,0.1592,1267.031,0.133688,-455.139063,-455.128742,-455.127798,-455.175599,34.957,-1635.3756777511,-1644.007691555,-1653.490607563,-1521.54617266 +gdb_52212,O=COCC1NC1C#C,3.65512,0.81586,0.77696,4.5367,72.95,-0.2652,0.0076,0.2728,1463.1021,0.122363,-437.837511,-437.828436,-437.827492,-437.87262,32.01,-1595.0958750411,-1603.621839824,-1612.511759827,-1487.364502412 +gdb_98964,C(C(=N)NC(=O)C=O)O,3.53323,0.88478,0.71072,2.846,66.24,-0.2705,-0.1084,0.1621,1474.3636,0.111163,-491.117368,-491.10827,-491.107326,-491.152135,31.58,-1485.428637147,-1493.050361461,-1501.347285459,-1383.604006735 +gdb_40173,C1OC11CCC2CC1O2,3.05717,1.59145,1.38269,0.6421,73.71,-0.2397,0.0777,0.3174,996.437,0.161241,-422.995466,-422.988285,-422.987341,-423.026974,29.146,-1842.4756105661,-1854.8563631361,-1865.525271154,-1712.7362422891 +gdb_29739,Cn1c(cnc1C#N)O,3.4079,1.36361,0.97993,6.3573,73.42,-0.2255,-0.0287,0.1968,1109.1607,0.101813,-432.914111,-432.905737,-432.904793,-432.947692,29.431,-1482.630574516,-1489.818690111,-1497.522618104,-1386.951139741 +gdb_51346,O=CCC1C2C3CC2N13,5.8485,0.89055,0.87751,3.7604,77.39,-0.2356,-0.0203,0.2154,1336.393,0.14715,-401.852793,-401.845066,-401.844122,-401.886102,29.002,-1741.0187004281,-1752.16828034,-1762.244192353,-1619.042873499 +gdb_106348,OCC12CC(C1)(C2)C=O,4.9183,0.90151,0.87279,3.4348,78.05,-0.2435,-0.0245,0.219,1352.0261,0.158152,-422.97978,-422.970899,-422.969955,-423.013884,32.734,-1832.6325043921,-1843.9464916621,-1854.61539968,-1704.522149479 +gdb_47655,C1CC=CCCC(=O)C1,2.07586,1.75532,1.14644,2.4593,83.47,-0.2362,-0.016,0.2202,1136.2057,0.184716,-387.123205,-387.114871,-387.113927,-387.15596,32.787,-2058.966215566,-2072.401183256,-2084.256083284,-1916.894412912 +gdb_132414,c1cc(nc(c1)F)C=O,2.94947,1.34205,0.92236,5.3096,70.32,-0.2605,-0.0823,0.1782,1140.4308,0.089637,-460.781784,-460.774798,-460.773854,-460.813694,25.778,-1463.90947101,-1471.080643862,-1478.19157585,-1374.314363499 +gdb_49613,O=CC1C2NC2CC1=O,2.61336,1.54717,1.0904,5.6085,69.55,-0.243,-0.0364,0.2066,1077.8046,0.12411,-437.894309,-437.886489,-437.885545,-437.927517,28.9,-1630.7371312231,-1640.050619801,-1648.940539804,-1521.812863985 +gdb_131885,Cc1c(ocn1)N(=O)=O,2.78652,1.66195,1.04779,3.0531,66.11,-0.2814,-0.0954,0.186,1041.1891,0.088794,-489.831917,-489.824228,-489.823284,-489.865503,26.512,-1306.648185502,-1313.376964509,-1320.487896497,-1217.4534287331 +gdb_120757,CCCC1OC1C1CN1,3.22112,0.87283,0.77105,1.6961,82.76,-0.2438,0.0861,0.3299,1585.7999,0.193986,-404.306088,-404.29642,-404.295476,-404.341432,35.343,-2024.7801527551,-2038.2659486741,-2050.713844707,-1877.339383097 +gdb_114730,OCC1OC2CC2C1=O,2.50689,1.49093,1.09287,3.3831,68.31,-0.2473,-0.0311,0.2162,1109.0446,0.135754,-458.95817,-458.950093,-458.949149,-458.991272,30.393,-1682.7388020531,-1692.779573562,-1702.26248957,-1567.114621222 +gdb_38604,C1C2CC3C4OC3C4N12,3.5666,1.71975,1.44822,2.3351,73.95,-0.2211,0.0743,0.2954,922.4041,0.150545,-401.856307,-401.850063,-401.849118,-401.886616,26.608,-1743.2237670541,-1755.303942813,-1765.379227317,-1619.3654131251 +gdb_54420,CC(=O)C12CCC1(C)O2,2.50141,1.46828,1.13975,2.519,77.47,-0.2471,-0.026,0.2212,1147.5095,0.156109,-423.023918,-423.014516,-423.013572,-423.058402,34.418,-1860.3294966341,-1871.3165517151,-1881.985459733,-1732.4575951411 +gdb_38828,C1N2CC3OC=NCC123,3.14004,1.83313,1.3317,2.6358,72.21,-0.2369,0.0265,0.2634,944.82,0.138729,-417.967807,-417.961014,-417.960069,-417.999031,27.025,-1664.58684921,-1675.433342275,-1684.915630774,-1547.680039983 +gdb_4455,Cc1cc([nH]c1C)N,3.47785,1.6773,1.1523,1.4567,77.05,-0.1709,0.0581,0.229,1051.7221,0.153964,-344.029965,-344.020897,-344.019952,-344.063644,32.605,-1743.7728374291,-1754.0803002631,-1764.156212276,-1624.4187431021 +gdb_36037,C#CCC1(CO1)C1CN1,4.05453,1.03705,0.92343,1.912,76.79,-0.2485,0.0452,0.2937,1280.1958,0.146044,-401.860426,-401.851486,-401.850542,-401.894432,33.262,-1745.8084766251,-1756.1968881201,-1766.272800133,-1624.2700234691 +gdb_36798,C1CN1CCCCC#N,8.03623,0.47385,0.46484,4.0446,85.05,-0.241,0.0364,0.2773,2296.7139,0.182112,-383.258571,-383.248601,-383.247657,-383.295008,35.062,-1983.0344890211,-1995.4422244781,-2007.297124506,-1842.912984339 +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_45092,O=C1CC2NC2C2NC12,2.79059,1.73544,1.26949,3.3779,71.78,-0.231,-0.0152,0.2158,985.7996,0.138758,-417.977824,-417.970845,-417.969901,-418.009191,28.099,-1670.872606863,-1681.6023832541,-1691.085299262,-1554.055531423 +gdb_42610,O=C1C2C3C(CC2=O)N13,2.7213,1.8998,1.42624,4.0386,65.02,-0.2571,-0.0486,0.2085,890.3354,0.101678,-436.68788,-436.681318,-436.680374,-436.71904,25.62,-1501.5436957761,-1509.8694851881,-1517.573413181,-1404.705251878 +gdb_100686,CCC(O)C(C)(O)CC,2.77245,0.94308,0.86878,0.2196,85.0,-0.2461,0.0662,0.3123,1532.0097,0.225211,-426.637221,-426.625359,-426.624415,-426.673617,44.024,-2244.1547891191,-2258.929488524,-2273.156372572,-2077.369799518 +gdb_74591,CC1=NC2C3C2C(=O)N13,2.62269,2.1408,1.44733,2.581,68.95,-0.2462,-0.036,0.2103,894.9411,0.113251,-416.794293,-416.787375,-416.78643,-416.825562,26.916,-1556.047872498,-1565.0388214501,-1573.335117939,-1452.540262948 +gdb_103208,OCC1(O)C2C3CC1N23,3.20837,1.47466,1.26902,3.9663,70.32,-0.2366,0.0519,0.2886,1024.9349,0.148037,-439.009331,-439.001499,-439.000555,-439.041457,31.003,-1702.571851507,-1713.6549154651,-1723.730827478,-1579.597657759 +gdb_12282,CCC1CC(O)C1C,3.67982,1.27379,1.07129,1.2657,78.1,-0.2506,0.0743,0.3249,1194.4219,0.199357,-350.200902,-350.191485,-350.19054,-350.234673,35.146,-2011.227213373,-2024.8705140511,-2037.318410084,-1865.549116496 +gdb_79984,CN1C2C=CC1(C)C2=O,2.03118,1.85386,1.74561,1.6613,77.49,-0.2351,0.002,0.2371,961.167,0.146196,-401.919936,-401.911491,-401.910547,-401.952536,32.358,-1783.151537215,-1793.8505656651,-1803.926477678,-1660.730806405 +gdb_104463,OCC1(O)CCCOC1,3.02953,1.20436,1.06801,3.0953,74.4,-0.2341,0.0587,0.2928,1212.8415,0.183014,-461.365282,-461.356224,-461.35528,-461.398537,35.171,-1937.5200062331,-1950.499402389,-1962.354302417,-1795.249910735 +gdb_36833,C(C#CC1CO1)C1CN1,4.764,0.61493,0.57638,1.9193,82.77,-0.2487,0.0216,0.2702,1910.968,0.146889,-401.860229,-401.851045,-401.850101,-401.896803,32.202,-1745.6848573521,-1755.9201566511,-1765.996068664,-1625.757847308 +gdb_10840,CN1CCC(=O)CC1,4.3159,1.4952,1.20005,2.9239,72.47,-0.2242,-0.0122,0.212,1025.0312,0.166703,-365.086728,-365.078945,-365.078001,-365.118765,29.544,-1791.320449377,-1803.32281402,-1813.992349547,-1664.302587633 +gdb_120337,OCCN1C2CCCC12,3.41129,0.99587,0.96844,3.1996,82.41,-0.2304,0.0755,0.3059,1348.3461,0.196247,-404.327598,-404.318878,-404.317934,-404.361847,33.369,-2038.277871345,-2052.358545796,-2064.806441829,-1890.149979332 +gdb_70026,CC12NC1C1OCOC21,3.35224,1.55353,1.36477,2.9235,70.91,-0.2198,0.0706,0.2904,992.3872,0.14907,-439.034831,-439.027427,-439.026483,-439.066482,29.098,-1718.573331007,-1729.924968817,-1740.00088083,-1595.301070484 +gdb_101777,CCC(C)CCC(N)=O,3.94914,0.61445,0.55087,3.3292,86.88,-0.2431,0.0357,0.2788,2058.5932,0.215249,-405.600586,-405.588839,-405.587895,-405.639116,41.376,-2209.2376783231,-2223.1959885191,-2236.829876562,-2050.4251905671 +gdb_8237,CC(C)CC1CCC1,4.31983,0.97422,0.94229,0.0731,85.73,-0.2827,0.0804,0.3631,1399.2642,0.223181,-314.273065,-314.263569,-314.262625,-314.307621,35.512,-2192.843378189,-2208.2148386531,-2221.849354205,-2034.542937777 +gdb_25035,O=C1NC=C(O1)C1CO1,4.215,1.1114,0.93324,4.901,66.04,-0.2216,0.0013,0.2229,1186.0555,0.101443,-473.848764,-473.841296,-473.840352,-473.881341,27.381,-1465.8240009691,-1473.580639718,-1481.284567711,-1369.6187136521 +gdb_105588,OCC1(COC1=O)C#N,1.99186,1.61652,1.30619,4.4393,62.14,-0.2992,-0.0317,0.2675,1023.2785,0.100409,-473.84346,-473.835084,-473.83414,-473.876881,29.466,-1462.4956932331,-1469.68255381,-1477.3864818031,-1366.8200235121 +gdb_22237,CCCC(=NO)C(C)O,2.13514,0.9919,0.75557,1.4322,81.89,-0.2406,0.0173,0.2579,1605.7355,0.190611,-441.451323,-441.440079,-441.439135,-441.487868,40.546,-1979.240569607,-1991.7367838331,-2004.1846798661,-1832.297414586 +gdb_83758,CC1C2CCC3C2C13O,2.3223,1.81093,1.40815,1.211,80.75,-0.2404,0.0769,0.3173,1032.43,0.183716,-387.074701,-387.066542,-387.065598,-387.106729,33.051,-2028.5295190301,-2042.0743007951,-2053.929200823,-1886.001517333 +gdb_128433,COC(=N)N1C=NC=N1,4.63147,1.12799,0.92859,1.6767,69.35,-0.2725,-0.0339,0.2386,1206.9869,0.114397,-450.144716,-450.136794,-450.13585,-450.17812,27.867,-1478.390496203,-1486.750171101,-1495.047095099,-1375.60640453 +gdb_4154,ON=C1CCC1C=O,3.76675,1.40466,1.15112,2.1314,66.29,-0.2458,-0.0312,0.2147,1018.1858,0.11689,-399.753014,-399.744986,-399.744042,-399.786311,28.329,-1445.921298016,-1454.215084469,-1462.512635976,-1346.179997484 +gdb_85951,CC(=O)C1(O)CC(O)C1,2.51578,1.45918,1.09543,3.6626,71.63,-0.2472,-0.0321,0.2151,1146.1211,0.156551,-460.170065,-460.160661,-460.159717,-460.204285,35.52,-1815.3622016941,-1826.347374248,-1837.016282266,-1687.0686141531 +gdb_69099,CC12COCC1(N2)C#N,2.55433,1.60647,1.18718,3.8576,73.02,-0.2737,0.0126,0.2863,1054.452,0.136894,-418.005305,-417.997203,-417.996259,-418.037786,30.549,-1688.1171816921,-1698.142265476,-1707.625181484,-1571.999151278 +gdb_41750,C1OC2C3CCOC2C13,3.59024,1.56299,1.43055,2.1081,73.59,-0.2218,0.0809,0.3027,966.0955,0.16309,-423.002265,-422.995769,-422.994825,-423.032799,27.329,-1846.7420442571,-1859.5526404921,-1870.22154851,-1716.391482214 +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_30375,CN=C1N=CN=CN1C,2.68458,1.62508,1.02512,2.571,80.94,-0.2213,-0.051,0.1702,1137.9658,0.137827,-414.226485,-414.218032,-414.217088,-414.260034,30.178,-1666.034512473,-1675.838713089,-1685.321629097,-1550.226471505 +gdb_51033,C#CC1(CCC1)NC=O,2.21589,1.45169,1.14843,3.4405,78.45,-0.2489,0.0198,0.2687,1146.9819,0.146221,-401.924545,-401.915397,-401.914453,-401.958794,33.823,-1786.043726196,-1796.301615819,-1806.377527832,-1664.657757727 +gdb_124224,CC(=N)OC1=CNN=N1,5.02668,1.03692,0.86419,4.1194,69.17,-0.2377,0.0015,0.2392,1273.2539,0.113523,-450.128656,-450.120655,-450.119711,-450.162125,28.775,-1468.312701663,-1476.62280335,-1484.919727348,-1365.569398075 +gdb_85608,CC1CC(=O)OCC=C1,2.02327,1.89649,1.15505,4.1996,76.78,-0.2578,-0.0034,0.2545,1100.1017,0.160261,-423.06689,-423.058496,-423.057551,-423.100073,31.846,-1887.2948133821,-1898.914397535,-1909.582678044,-1758.6065226801 +gdb_63407,CC1(C)OC(C=O)C1=O,2.86413,1.17123,1.05391,3.5373,71.33,-0.2558,-0.0582,0.1975,1203.1668,0.131151,-458.97538,-458.965776,-458.964832,-459.010302,33.774,-1693.538231943,-1702.6207972091,-1712.1037132171,-1579.0561174921 +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_47580,N=C1OCCC2CCC12,2.28254,1.91053,1.18545,3.1963,79.42,-0.2478,0.0289,0.2767,1074.3012,0.174019,-403.15968,-403.152012,-403.151068,-403.192128,30.339,-1933.250434997,-1946.214143428,-1957.476047451,-1797.363361047 +gdb_69381,CC12CC1C(C=O)=CC2,3.37411,1.16798,0.99546,3.4898,84.2,-0.2439,-0.0539,0.19,1237.3307,0.15904,-385.911818,-385.903508,-385.902564,-385.944578,32.007,-1926.661590497,-1938.3345129151,-1949.003420933,-1797.9638871601 +gdb_1160,CC(C#N)(C#N)O,3.45021,2.32903,1.91981,2.7538,51.46,-0.3385,-0.0345,0.304,692.7131,0.076558,-339.445855,-339.438488,-339.437544,-339.476973,25.572,-1145.438613366,-1150.592344783,-1156.518539779,-1073.461448539 +gdb_89172,CN1CC2(O)C(C=O)C12,2.11291,1.73067,1.21129,1.5071,75.6,-0.2097,-0.0267,0.1829,1076.4292,0.145341,-439.034472,-439.025396,-439.024451,-439.068068,33.412,-1718.348055276,-1728.650498038,-1738.725782542,-1596.296299758 +gdb_26078,OC(C#N)C1=CNC=C1,3.32681,1.19423,0.9254,5.0173,71.57,-0.2283,0.0135,0.2418,1195.6182,0.114052,-416.847129,-416.83897,-416.838026,-416.880696,29.949,-1589.202938022,-1597.415148305,-1605.712072303,-1487.137344154 +gdb_17566,CC12CC(C1)C1CC21,3.30358,2.29441,1.8549,0.178,77.77,-0.2475,0.0959,0.3434,825.1222,0.179519,-311.837366,-311.830748,-311.829803,-311.867467,28.345,-1920.123574226,-1933.7467946161,-1945.008698639,-1785.769504763 +gdb_8169,OC12CC(C1)NC2=O,3.01869,2.64826,1.80725,3.3535,60.69,-0.2512,0.0132,0.2645,744.3248,0.120644,-399.810811,-399.804439,-399.803495,-399.840879,25.897,-1482.1894356891,-1491.522377046,-1499.819928553,-1380.421908596 +gdb_35748,N#CC1CCC2(CO2)C1,4.04746,1.00128,0.88918,4.4601,76.29,-0.2736,0.0327,0.3063,1297.0982,0.148662,-401.960178,-401.952081,-401.951136,-401.993635,30.583,-1808.403754393,-1819.3211559751,-1829.396440479,-1686.520798796 +gdb_23691,FC1=CN=CC(=N)O1,3.75963,2.06126,1.33134,1.4725,58.61,-0.2373,-0.0726,0.1647,808.338,0.072473,-438.698536,-438.692499,-438.691555,-438.728947,22.465,-1166.914481382,-1172.902799769,-1178.828367256,-1091.883230252 +gdb_46729,N=C1OCC2C1C1CN21,2.97442,1.76603,1.43027,1.6606,71.63,-0.243,0.0157,0.2587,933.5242,0.138973,-417.96974,-417.962977,-417.962033,-418.000925,27.093,-1665.799824107,-1676.665142442,-1686.14805845,-1548.868542029 +gdb_54897,CC(=O)C1CC(=O)C=C1,3.82134,1.049,0.91827,4.9326,75.98,-0.2419,-0.056,0.186,1272.7001,0.134644,-421.883454,-421.87479,-421.873845,-421.917909,31.214,-1772.529692372,-1782.2027436071,-1791.685032106,-1658.0105548901 +gdb_13978,CCCC12CC1OC2,5.28493,1.07458,1.00251,1.9378,75.02,-0.2284,0.0746,0.303,1239.8354,0.176523,-348.964943,-348.95659,-348.955646,-348.998156,31.07,-1863.5034371561,-1876.0373019221,-1887.299833454,-1730.8461520291 +gdb_63080,CC1(O)C2CC=CC12C,2.31021,1.67041,1.31881,1.3683,83.87,-0.223,0.0209,0.2439,1085.3819,0.181331,-387.093183,-387.084075,-387.083131,-387.125973,35.972,-2040.1271403681,-2053.076416092,-2064.93131612,-1898.077300529 +gdb_64166,CC1(C)NCC1(N)C#N,2.16638,1.48018,1.35214,3.4957,79.03,-0.2432,0.024,0.2672,1102.6805,0.170273,-399.318601,-399.308887,-399.307943,-399.352391,36.914,-1872.099682947,-1883.7788804551,-1895.040784478,-1736.6945359091 +gdb_80788,OC1C2NC1(C#N)C2=O,2.03928,1.86978,1.17435,4.0712,65.53,-0.2724,-0.0419,0.2305,1005.7659,0.089311,-452.689036,-452.681613,-452.680669,-452.721093,27.73,-1353.664924836,-1360.5612487461,-1367.672180734,-1263.7667304781 +gdb_8744,NC(C#N)C(N)C#N,3.86292,1.36921,1.18949,0.9869,62.01,-0.2711,-0.0055,0.2656,986.0863,0.107621,-374.90461,-374.896047,-374.895102,-374.937708,30.214,-1368.24572396,-1375.314612845,-1383.018540838,-1274.65275661 +gdb_119861,CCOC1=NCCC1=O,3.2797,1.0578,0.81601,2.1551,75.9,-0.2423,-0.0553,0.187,1411.7405,0.147226,-439.124595,-439.115633,-439.114688,-439.159203,31.857,-1774.901048883,-1785.275027671,-1795.350312175,-1653.484332473 +gdb_30913,Cc1ccn(c1CO)C,2.06348,1.659,0.98608,0.7937,84.23,-0.1993,0.0318,0.2311,1233.6545,0.17098,-403.185748,-403.176021,-403.175076,-403.220508,35.308,-1949.608339609,-1961.2800070091,-1972.541283523,-1815.172066467 +gdb_133307,NC1=C(F)C(=N)NN=N1,2.37803,1.91843,1.06254,1.6842,68.82,-0.2148,-0.0607,0.1541,1014.8192,0.090044,-490.185513,-490.178,-490.177056,-490.217383,28.622,-1258.82697963,-1265.665572712,-1272.7765047,-1168.230367755 +gdb_40664,C1OC1C1C=CC2CN12,3.57941,1.33386,1.1868,2.0427,75.57,-0.2247,0.004,0.2286,1071.9306,0.148841,-401.893601,-401.88624,-401.885295,-401.925621,28.857,-1766.6260877001,-1778.005335906,-1788.08062041,-1643.8414016701 +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_4775,CCc1cc(c[nH]1)O,5.49472,1.20267,1.06609,1.9,71.86,-0.1797,0.0481,0.2278,1123.8479,0.142518,-363.90002,-363.891654,-363.89071,-363.933199,30.78,-1674.502118919,-1684.3615403271,-1693.845083844,-1561.5718342251 +gdb_100790,COC(C)C(C)C1CO1,3.06433,0.96549,0.82483,0.7219,82.43,-0.251,0.0859,0.3369,1490.2522,0.203139,-425.396117,-425.385443,-425.384499,-425.432355,38.588,-2093.2024790971,-2106.9455537061,-2119.986445744,-1939.689304846 +gdb_3044,N=COCC1CO1,6.96165,1.50077,1.31464,3.9173,56.06,-0.2595,0.0234,0.2829,884.4108,0.112774,-361.677841,-361.670668,-361.669724,-361.709863,24.483,-1302.597614907,-1310.538741302,-1318.243924313,-1211.183358805 +gdb_112544,CCC1NC(C)(C)C1=O,2.60593,1.09464,0.96324,2.4385,83.63,-0.2363,-0.0198,0.2165,1387.7105,0.191597,-404.361524,-404.351037,-404.350093,-404.397073,38.248,-2059.566741679,-2072.5386077271,-2084.98650376,-1912.254611366 +gdb_103562,CCC1(C)CC(=O)C1O,2.22762,1.24191,1.16101,2.2799,78.7,-0.2475,-0.0244,0.223,1233.1959,0.179591,-424.238777,-424.228626,-424.227682,-424.273511,37.61,-1994.8128329511,-2007.1069892791,-2018.9618893071,-1853.7268469361 +gdb_55222,CC(=O)C1CNC(=O)N1,3.19764,1.22428,1.01776,5.8068,68.59,-0.2483,-0.0306,0.2178,1178.8348,0.13679,-455.21301,-455.204408,-455.203464,-455.246927,31.311,-1681.7780857741,-1691.4887875491,-1700.971703557,-1566.3051346121 +gdb_116108,OCC1CC(=O)CCO1,3.28099,1.0693,0.85901,1.8892,72.48,-0.2458,-0.0219,0.2239,1325.2217,0.159717,-460.186374,-460.177765,-460.176821,-460.21996,32.37,-1825.5962459751,-1837.080288184,-1847.749196202,-1696.9048177281 +gdb_103131,COC1(C)C(C)C1C=O,1.8258,1.37106,1.12723,3.1387,81.41,-0.2376,-0.016,0.2216,1260.1911,0.178902,-424.219381,-424.208873,-424.207929,-424.2546,37.842,-1982.6416683871,-1994.711804002,-2006.56670403,-1841.8600242371 +gdb_85388,CC1OC(=N)CC(=N)O1,1.93274,1.91646,1.02725,3.8813,72.27,-0.2731,0.003,0.276,1143.4336,0.136468,-455.180326,-455.172159,-455.171215,-455.213243,30.817,-1661.268581618,-1671.2522498081,-1680.7351658161,-1545.168121456 +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_63420,CC1(C)NC(C=C1)C#N,3.11144,1.20441,1.0996,3.4257,81.32,-0.2389,-0.0059,0.233,1185.5437,0.159128,-382.090289,-382.0813,-382.080356,-382.12385,34.161,-1877.778639397,-1889.0248556951,-1899.693763713,-1749.223380603 +gdb_114030,OCC1OC1COC=N,4.16547,0.70865,0.68054,2.4681,71.18,-0.2639,0.0191,0.283,1657.169,0.145754,-476.180681,-476.170934,-476.16999,-476.217065,33.615,-1673.4196658941,-1683.300422608,-1693.376334621,-1552.861381796 +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_3222,OC1C2OC2C1O,3.50209,3.39957,2.30234,2.1889,48.73,-0.2449,0.0556,0.3005,597.8613,0.101073,-381.536295,-381.52983,-381.528886,-381.567198,23.67,-1226.047164488,-1233.544014511,-1240.656201517,-1140.668289948 +gdb_90933,CC1CC2C3OC1C23O,2.98393,1.43614,1.4087,0.856,73.77,-0.2221,0.0684,0.2905,1033.852,0.159854,-422.990015,-422.982291,-422.981347,-423.021768,31.239,-1839.0550590071,-1851.09507419,-1861.7639822081,-1709.4694304351 +gdb_85545,OC1CC(=N)OC2CC12,2.54077,1.59781,1.09124,1.9802,73.38,-0.2471,0.0224,0.2695,1099.3371,0.149075,-439.081517,-439.073631,-439.072687,-439.113929,30.929,-1747.8692161811,-1758.918394653,-1768.994306666,-1625.074490007 +gdb_86182,CC1CC(C)C(C)(O)C1,2.24688,1.39101,1.12068,1.3249,88.09,-0.2574,0.0629,0.3203,1274.0522,0.228056,-389.522782,-389.512459,-389.511515,-389.557301,40.274,-2309.0191394311,-2324.7602026961,-2338.987086744,-2141.3123391091 +gdb_113029,CCC1OC(C=C1)C#N,3.51333,1.02389,0.86046,4.5567,78.55,-0.2655,-0.0127,0.2528,1358.0486,0.14722,-401.966687,-401.957867,-401.956922,-402.000918,32.015,-1812.488210474,-1822.9519230491,-1833.027207553,-1691.090946843 +gdb_51681,C1C=CC(=O)N1CC=O,3.27267,1.10342,0.87327,4.0625,72.66,-0.2459,-0.04,0.2059,1269.4299,0.123794,-437.936086,-437.927786,-437.926842,-437.970235,29.414,-1656.952574716,-1665.9648589741,-1674.854778977,-1548.6187934471 +gdb_48171,O=CC(=O)NCC1CN1,3.59114,0.78946,0.66978,1.9793,72.02,-0.2532,-0.0793,0.1739,1614.0912,0.1355,-455.14709,-455.137919,-455.136975,-455.182962,31.843,-1640.412692494,-1649.766341648,-1659.249257656,-1526.166521427 +gdb_54419,CC(=O)C12CCC1(C)N2,2.4586,1.49507,1.16916,2.6796,81.64,-0.226,-0.0214,0.2047,1147.1569,0.169578,-403.142055,-403.132788,-403.131844,-403.175961,34.699,-1922.1905888721,-1934.150910412,-1945.412814435,-1787.218423044 +gdb_54232,CC1(COC1=O)C(N)=O,2.33256,1.51852,1.29855,1.5564,64.59,-0.2602,-0.0098,0.2503,1035.9103,0.123773,-475.086693,-475.077865,-475.07692,-475.120466,31.907,-1614.7839699161,-1623.464301913,-1632.353594407,-1505.958221591 +gdb_43868,O=C1CC2(CC2C#N)O1,3.95202,1.04837,0.92823,2.8875,67.6,-0.2953,-0.0102,0.2852,1202.8979,0.100337,-436.70684,-436.699182,-436.698237,-436.739508,28.224,-1513.4412664161,-1521.0793059641,-1528.782606448,-1417.5491060901 +gdb_105964,CC12C3C1C1(CO)C2N31,4.53398,1.15594,1.14686,2.9208,75.26,-0.2164,0.0593,0.2757,1139.1809,0.146913,-401.8256,-401.817643,-401.816699,-401.857894,30.919,-1723.9548481911,-1734.9601010331,-1745.036013046,-1601.3420996271 +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_116779,COC=NCC1(C)CN1,3.11793,0.84982,0.81093,1.4742,82.32,-0.2451,0.0183,0.2635,1546.4747,0.18072,-420.369815,-420.359392,-420.358448,-420.406161,36.714,-1916.1652474541,-1928.288093825,-1940.142993853,-1775.730615781 +gdb_36801,N#CCCNCC1CO1,8.45889,0.492,0.48209,4.1265,78.13,-0.2447,0.0346,0.2792,2180.8543,0.158915,-419.184949,-419.17525,-419.174305,-419.221198,33.498,-1800.502788574,-1811.302845973,-1821.971126482,-1673.3782503 +gdb_8215,CC(=N)OC1CCC1,5.11297,1.17936,1.05041,1.1815,73.37,-0.254,0.0345,0.2885,1178.0327,0.165326,-365.068455,-365.059972,-365.059028,-365.102039,30.817,-1779.85397742,-1791.417085763,-1802.08662129,-1653.806872099 +gdb_15186,CCCOCC1CN1,8.51703,0.68602,0.66589,2.4227,76.96,-0.2438,0.0791,0.3229,1748.0204,0.187836,-366.227885,-366.218344,-366.2174,-366.263326,33.25,-1879.5551173761,-1892.231426685,-1904.086954222,-1741.302334496 +gdb_65958,OC1(CCC11CO1)C#C,2.29544,1.48464,1.39945,1.7643,74.51,-0.2519,0.0223,0.2742,1045.4437,0.132986,-421.751662,-421.742766,-421.741822,-421.785,33.606,-1689.8290262441,-1699.3564953911,-1708.839411399,-1574.6089612091 +gdb_41624,C1OC2C1C=C1COC21,3.47259,1.62397,1.36995,2.8319,73.96,-0.2391,-0.0027,0.2364,956.0923,0.137907,-421.75789,-421.751206,-421.750262,-421.789015,26.469,-1693.737152296,-1704.6526713511,-1714.135587359,-1577.128409844 +gdb_104103,CC1(CO)CNC(=O)N1,2.58231,1.29903,1.11932,4.4986,71.6,-0.2421,0.0574,0.2995,1164.3462,0.16028,-456.395725,-456.386665,-456.385721,-456.42917,34.285,-1796.0907727951,-1807.2911809361,-1817.960088954,-1666.9506756131 +gdb_11122,OCC1CC(O1)C#N,6.49875,1.07689,0.98803,3.5396,62.08,-0.2746,-0.0081,0.2665,1130.0999,0.118736,-399.783042,-399.775184,-399.77424,-399.816189,27.655,-1464.7641382681,-1473.1646012511,-1481.462152758,-1364.9287113861 +gdb_64800,CC1(CC1)NC(=O)C#C,3.4978,0.9623,0.91707,3.4603,80.62,-0.2531,-0.0252,0.228,1351.2715,0.145178,-401.930529,-401.920921,-401.919976,-401.965278,35.421,-1789.798740052,-1799.7679755351,-1809.843260039,-1668.726526083 +gdb_41516,C1OC2C3CCC=C1C23,2.92807,1.90035,1.45923,1.2403,79.86,-0.2311,-0.0008,0.2304,942.4637,0.162891,-385.860191,-385.85359,-385.852645,-385.890795,27.979,-1894.265183354,-1907.010518653,-1917.678799162,-1764.2145706131 +gdb_115708,CC(O)C1COC1CO,2.5803,1.11341,0.84792,3.6539,74.46,-0.2449,0.0561,0.3011,1392.5689,0.181149,-461.334561,-461.324499,-461.323555,-461.370085,36.524,-1918.2423022441,-1930.5916793641,-1942.4465793921,-1777.3960246671 +gdb_90286,CN1CC2=CC(=O)CC12,4.40624,1.13061,0.9411,3.9929,81.76,-0.2319,-0.0441,0.1878,1232.4585,0.147915,-401.937172,-401.929319,-401.928375,-401.969509,30.293,-1793.967282339,-1805.0377961171,-1815.11370813,-1671.3815166621 +gdb_16528,CC1C(C)C2CCC12,2.6821,2.10435,1.60892,0.1736,80.56,-0.2577,0.0751,0.3327,942.0269,0.201246,-313.048603,-313.040445,-313.039501,-313.080983,32.053,-2052.334072945,-2066.768034963,-2079.216558505,-1906.039134721 +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_25898,CC(=O)c1cocc1N,2.67204,1.5131,0.97336,1.6983,73.93,-0.2002,-0.0402,0.16,1154.1712,0.124317,-437.935661,-437.927198,-437.926254,-437.968917,31.536,-1656.6858833911,-1665.595883682,-1674.485803685,-1547.791736585 +gdb_2646,CC#CCCC#C,19.38515,0.84991,0.82666,0.857,72.41,-0.2467,0.0457,0.2925,1344.9928,0.122228,-271.330291,-271.321533,-271.320589,-271.365191,29.266,-1506.462738827,-1514.299698728,-1522.597877744,-1410.989127004 +gdb_32093,CCc1cc(cnc1)N,2.99462,1.16315,0.89826,3.1066,87.47,-0.2089,-0.0111,0.1977,1332.4562,0.161431,-382.138693,-382.130072,-382.129128,-382.172257,32.844,-1908.152585033,-1919.629724643,-1930.298632661,-1779.599208766 +gdb_24316,C1C2CNC3=CC=C1N23,2.76937,2.41002,1.48917,2.1857,79.15,-0.1866,-0.0097,0.177,871.0707,0.140234,-380.813353,-380.807129,-380.806185,-380.843609,26.151,-1704.341426887,-1715.545600082,-1725.02851609,-1587.0832126201 +gdb_63062,CC1(O)C2CC3CN2C13,3.17706,1.67542,1.42335,2.2307,77.63,-0.235,0.0845,0.3195,983.0374,0.173028,-403.095475,-403.088211,-403.087267,-403.126581,30.738,-1892.9612196521,-1906.178441719,-1917.440345742,-1756.232028624 +gdb_9858,CC#CCC1(C)CO1,4.68163,0.986,0.94525,1.643,76.49,-0.2438,0.0553,0.2991,1312.3578,0.150809,-347.76697,-347.757503,-347.756559,-347.802678,32.846,-1739.6162178131,-1749.6739320651,-1759.750471587,-1621.8955294131 +gdb_63940,CC1(O)CC2COC12C,2.32688,1.62139,1.43909,1.8798,77.96,-0.2399,0.0728,0.3127,1057.3558,0.180446,-424.203391,-424.194129,-424.193185,-424.236709,35.987,-1972.6077994771,-1985.459811306,-1997.3147113341,-1830.6332607181 +gdb_81589,CC1C2OC1C2N1CC1,3.62232,1.17017,1.01975,2.0294,79.6,-0.231,0.0774,0.3084,1234.3715,0.170431,-403.037471,-403.029227,-403.028283,-403.070609,31.931,-1856.563187616,-1869.165450863,-1880.427354886,-1721.109094876 +gdb_44252,N=C1OCC2N1CC2=O,3.13265,1.54018,1.18677,2.0905,66.64,-0.2506,-0.0462,0.2044,1004.4715,0.113941,-453.951236,-453.943964,-453.94302,-453.983831,26.859,-1517.855164722,-1526.623347979,-1534.920271977,-1414.923608434 +gdb_71207,CC12CC3C(OC13)C2=O,2.38576,2.03457,1.6384,3.2689,70.93,-0.2267,-0.0183,0.2084,903.1291,0.136442,-421.796731,-421.789559,-421.788615,-421.828086,28.475,-1718.1102293651,-1728.7195240281,-1738.202440036,-1601.645813983 +gdb_42744,O=C1C2NC(C=C2)C1=O,2.56283,2.01314,1.50842,3.6207,67.13,-0.2117,-0.0744,0.1373,871.2719,0.102919,-436.690943,-436.684375,-436.683431,-436.72194,25.738,-1503.465755843,-1511.7877802011,-1519.491708194,-1406.5250279781 +gdb_10196,CNCC(OC)C#N,3.31614,1.18388,0.91559,2.693,69.69,-0.2349,0.0129,0.2478,1282.7533,0.152419,-381.106669,-381.097003,-381.096059,-381.141685,32.707,-1655.229435002,-1665.161019945,-1675.237559467,-1536.458296536 +gdb_99231,CC(=O)OCC(=O)NC,3.88677,0.85163,0.8453,2.9436,70.22,-0.2512,0.0174,0.2686,1469.392,0.144974,-476.289597,-476.278999,-476.278055,-476.327385,35.223,-1741.7654361381,-1751.112182693,-1761.188094706,-1622.088174676 +gdb_42964,O=C1C2OCC2C2CN12,2.63306,2.00773,1.42317,4.7056,67.17,-0.245,-0.0289,0.2161,910.4292,0.126288,-437.855928,-437.849172,-437.848228,-437.887278,26.339,-1606.6527082941,-1616.6338664481,-1625.523786451,-1496.562529334 +gdb_3468,CC1C2CC1OC2,5.0394,2.41485,2.38201,1.7102,63.33,-0.2323,0.0939,0.3262,666.3382,0.150345,-309.695312,-309.68929,-309.688346,-309.724767,24.105,-1598.498228839,-1609.8285313431,-1619.312702369,-1485.980845067 +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_89068,CN1CC1COC1CC1,3.04959,1.04283,0.89364,1.2634,82.93,-0.2259,0.0804,0.3063,1392.6771,0.192872,-404.281382,-404.271823,-404.270879,-404.316365,35.688,-2009.276915401,-2022.831109801,-2035.279005834,-1861.609614994 +gdb_16976,C1NC2C3OC12C=C3,4.12826,2.32836,2.16808,1.7561,65.34,-0.2231,-0.0178,0.2053,690.0214,0.119611,-362.493535,-362.487781,-362.486836,-362.522866,24.388,-1419.771742968,-1429.493112396,-1437.790036394,-1317.797765414 +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_3837,N=C1N=CNN=N1,5.79353,3.10629,2.08471,4.8366,52.72,-0.2536,-0.0741,0.1795,563.4841,0.069073,-351.639205,-351.633977,-351.633032,-351.668318,19.059,-957.288197333,-962.894362739,-968.226934221,-890.070060762 +gdb_19161,OCC1(CC1)C1OC1,3.23448,1.59146,1.28209,0.7657,67.65,-0.2628,0.0674,0.3302,994.7754,0.153067,-384.892884,-384.884639,-384.883695,-384.925739,30.602,-1681.952533276,-1692.776436017,-1702.852975539,-1562.1855380271 +gdb_105294,OCC1(NC1C=O)C#N,2.39427,1.14165,0.91675,3.0377,68.66,-0.2766,-0.0621,0.2145,1259.0416,0.11092,-453.923743,-453.914643,-453.913699,-453.958477,31.682,-1500.603059785,-1508.2241565901,-1516.521080588,-1399.0137452481 +gdb_2746,N=CN1CCC1=O,4.62071,2.47341,1.64474,5.1696,58.79,-0.251,-0.0212,0.2298,720.2547,0.102495,-340.654517,-340.647928,-340.646984,-340.685339,22.936,-1276.03327641,-1283.452315317,-1290.564502323,-1190.499407147 +gdb_10732,CC(C)C1(CC1)OC,2.94902,1.64068,1.28001,0.8609,77.85,-0.2291,0.0839,0.313,1077.3045,0.197901,-350.182074,-350.172437,-350.171493,-350.216218,36.053,-1999.412473921,-2012.917722619,-2025.366246161,-1853.968437901 +gdb_84918,OC1C=CCCC2CC12,2.19923,1.82276,1.28595,1.4946,83.51,-0.2439,0.0093,0.2532,1073.0385,0.184802,-387.082517,-387.074324,-387.07338,-387.114722,33.017,-2033.434129374,-2046.9575758331,-2058.812475861,-1891.01719677 +gdb_111007,COC1C2CC1(C)CC2,2.44611,1.4926,1.15667,0.9357,85.88,-0.2431,0.0894,0.3325,1194.3069,0.206519,-388.27989,-388.27097,-388.270026,-388.313061,34.981,-2156.9448433171,-2171.789196221,-2184.830088259,-2001.763122635 +gdb_71269,CC12NC3C(OC1=O)C23,2.57359,2.14864,1.48507,5.0833,66.91,-0.2354,0.0052,0.2405,893.4103,0.125365,-437.869245,-437.862288,-437.861344,-437.900309,27.874,-1615.009245647,-1624.864274492,-1633.754194495,-1504.739599113 +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_25808,Cc1cnc([nH]1)C(=O)N,4.19206,1.09368,0.8721,1.7616,75.91,-0.2249,-0.0199,0.205,1282.5846,0.125951,-434.161071,-434.152431,-434.151486,-434.194596,31.259,-1637.257577242,-1646.055880931,-1654.945173425,-1528.172040191 +gdb_87124,CC1OC1(C)C(C)(C)C,2.42044,1.20734,1.11529,1.6447,88.42,-0.2531,0.0787,0.3317,1319.6861,0.225249,-389.491483,-389.48035,-389.479406,-389.526628,42.596,-2289.3787352401,-2304.611516215,-2318.838400263,-2122.064755552 +gdb_36865,C1CC1CC2=NCCO2,4.36178,0.93475,0.83446,1.3082,80.67,-0.2384,0.0292,0.2676,1432.1392,0.172329,-403.157098,-403.148368,-403.147423,-403.192311,31.526,-1931.6302067591,-1943.9275006321,-1955.188777146,-1797.4781951941 +gdb_5463,c1coc(c1N)C#N,3.55584,2.0127,1.2867,5.3778,65.72,-0.2205,-0.029,0.1915,859.4229,0.085727,-377.561077,-377.554342,-377.553398,-377.591965,25.041,-1313.893404416,-1320.332901774,-1326.851465266,-1232.644794114 +gdb_87653,CN1C(=O)CC11CC1O,2.9054,1.30189,1.06197,4.8274,74.71,-0.2258,0.0402,0.266,1160.7773,0.146152,-439.081582,-439.072489,-439.071545,-439.115412,33.41,-1747.9100042661,-1758.201779375,-1768.277691388,-1626.005085854 +gdb_20126,OC(C1CC1)C1CN1,4.39574,1.26026,1.11334,2.8341,71.3,-0.2371,0.063,0.3001,1114.3696,0.165739,-365.014844,-365.006386,-365.005442,-365.04813,31.204,-1746.212592421,-1757.791388489,-1768.460924016,-1619.9784894181 +gdb_67226,CC12C3CN1CC3C2=O,2.5972,2.0213,1.48625,2.7616,75.23,-0.2352,-0.0152,0.22,930.4133,0.149147,-401.908659,-401.901434,-401.90049,-401.940026,28.991,-1776.075118222,-1787.5397076521,-1797.615619665,-1652.880668815 +gdb_22037,c1c[nH]nc(c1=NO)F,3.13668,1.4984,1.01401,3.5992,70.7,-0.19,-0.0309,0.1592,1056.0852,0.089356,-493.983211,-493.975644,-493.974699,-494.01548,28.367,-1292.755763751,-1299.561098856,-1306.671403335,-1202.7697181331 +gdb_47193,C1CC(=O)NC(=O)C=C1,2.24315,1.70967,1.00824,4.0081,73.66,-0.2567,-0.0614,0.1952,1120.6018,0.126625,-437.963122,-437.955449,-437.954505,-437.995853,28.714,-1673.9179080401,-1683.3236404411,-1692.213560444,-1564.6943190091 +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_132694,c1c(c(cnc1F)O)F,3.22109,1.32282,0.93772,2.8232,59.97,-0.2408,-0.034,0.2068,1084.2016,0.077063,-521.93154,-521.924647,-521.923703,-521.962933,26.346,-1324.6470261491,-1330.9873770851,-1337.5053130681,-1241.2441774501 +gdb_29365,Cc1coc(c1N)C=O,3.37331,1.22216,0.90284,5.8502,79.06,-0.2168,-0.04,0.1768,1236.8803,0.124016,-437.931132,-437.922474,-437.92153,-437.964343,31.705,-1653.8438951301,-1662.6315311661,-1671.521451169,-1544.921510419 +gdb_58297,CC(C)C(C)OC1CC1,2.68528,0.95811,0.84904,0.9967,89.66,-0.2354,0.0815,0.3169,1546.2728,0.226291,-389.479095,-389.468125,-389.467181,-389.51558,40.706,-2281.605153748,-2296.9402186901,-2311.167102738,-2115.1320361201 +gdb_131847,C(CO)N=c1onno1,5.97594,0.79271,0.71549,1.5593,63.01,-0.2645,-0.0769,0.1876,1471.1077,0.09909,-507.0551,-507.046899,-507.045955,-507.089595,28.462,-1297.750735391,-1305.046155025,-1312.7500830181,-1202.132796498 +gdb_56104,CC(=O)NCC(=O)C#C,4.48073,0.74414,0.6432,1.9907,75.15,-0.2458,-0.0739,0.1719,1655.583,0.120319,-437.899567,-437.889271,-437.888327,-437.938637,34.426,-1634.036573545,-1641.796349839,-1650.686269842,-1528.790764065 +gdb_27214,Cc1c2c(co1)C=CC2,3.32021,1.55484,1.07299,1.0335,82.99,-0.1984,-0.0035,0.1949,1093.771,0.137675,-384.734829,-384.72743,-384.726486,-384.766652,28.815,-1815.9420200101,-1826.4094976391,-1835.892413647,-1700.0273025121 +gdb_56928,CC(C#C)N1CC1C#N,2.14156,1.442,1.01551,3.1627,79.29,-0.2605,0.0092,0.2697,1200.7234,0.133694,-380.814231,-380.80493,-380.803985,-380.848544,33.889,-1704.892379789,-1714.1657077911,-1723.64799629,-1590.179969535 +gdb_14331,O=C1CC2OCC2N1,4.50081,1.80902,1.53328,3.74,61.05,-0.2439,0.0294,0.2733,821.8484,0.121165,-399.825813,-399.819382,-399.818438,-399.85671,24.474,-1491.603325707,-1500.899244033,-1509.19679554,-1390.3560035751 +gdb_16460,CC12CCC3C1CC23,3.05653,2.6705,1.76585,0.1524,78.43,-0.2763,0.0977,0.374,823.6563,0.179529,-311.843498,-311.836832,-311.835888,-311.873733,27.904,-1923.971459414,-1937.5645593721,-1948.827090904,-1789.7014761571 +gdb_132514,Cc1ccc(c(c1)F)F,3.0503,1.29059,0.912,2.4546,71.89,-0.237,-0.0114,0.2256,1188.7861,0.111334,-469.945823,-469.937949,-469.937005,-469.979378,29.138,-1618.5471413891,-1626.9388192461,-1635.2357432441,-1517.0086550811 +gdb_111409,CCC1C2CC2C1CO,1.86646,1.49041,0.96033,1.1776,85.17,-0.2494,0.0752,0.3246,1328.7927,0.205653,-388.257621,-388.247957,-388.247013,-388.292181,36.58,-2142.970845396,-2157.3483316041,-2170.389223642,-1988.6607347151 +gdb_48227,C(=N)N(C=N)C(=O)C#N,2.76174,1.37746,0.9428,4.5273,70.14,-0.2874,-0.0869,0.2005,1147.0006,0.088855,-448.946737,-448.938088,-448.937144,-448.980854,29.517,-1354.499511806,-1360.625882173,-1367.736814161,-1265.533795822 +gdb_14676,C(C#CCO)NC=O,8.24069,0.6369,0.62771,3.672,68.82,-0.25,0.0215,0.2715,1713.6527,0.117109,-399.779718,-399.770335,-399.769391,-399.816323,30.632,-1462.6782983521,-1470.1218101101,-1478.419361617,-1365.0127975921 +gdb_129667,NC1=C(N=NN1)C1CO1,3.23867,1.41854,1.05293,4.1906,68.1,-0.2166,0.0091,0.2257,1080.8574,0.114477,-450.095555,-450.087884,-450.08694,-450.128076,28.661,-1447.541526254,-1456.058705911,-1464.355629909,-1344.203344134 +gdb_67166,CC12C3CN1C(=N)OC23,2.94105,1.6279,1.56912,3.915,72.87,-0.244,0.0245,0.2685,945.3098,0.137395,-417.97131,-417.964136,-417.963192,-418.002714,28.476,-1666.7850132371,-1677.392425373,-1686.875341381,-1549.9911556301 +gdb_54055,C#CCN(C=O)C(=N)N,1.93882,1.565,0.93851,4.9302,73.99,-0.2444,-0.0045,0.2399,1213.4059,0.123364,-434.060174,-434.050908,-434.049964,-434.094614,33.865,-1573.943801669,-1582.349284724,-1591.239204727,-1465.432435353 +gdb_108671,CCC1=C(CCCC1)C,2.23349,1.31082,0.91295,0.0377,96.28,-0.2157,0.0353,0.251,1412.1054,0.230014,-352.393291,-352.383369,-352.382425,-352.427939,37.928,-2364.438224275,-2380.4315461581,-2394.658430206,-2197.068396286 +gdb_36732,C#CCOC1CCCO1,4.3665,0.81775,0.78662,1.0817,78.03,-0.2581,0.0375,0.2956,1506.7133,0.158626,-422.992596,-422.983518,-422.982574,-423.027751,32.836,-1840.6746597361,-1851.865027733,-1862.533935751,-1713.2238167821 +gdb_115159,CCC1COC(=O)C1O,3.2882,1.11871,0.92166,3.3402,71.32,-0.2595,0.0004,0.2599,1292.1959,0.15935,-460.207687,-460.19861,-460.197666,-460.24185,33.18,-1838.9703452921,-1850.160713289,-1860.8296213071,-1710.640989738 +gdb_67301,OC12C3CC1N3C21CC1,3.06844,1.6438,1.35407,1.8536,77.09,-0.2472,0.0622,0.3094,995.269,0.147148,-401.830932,-401.823412,-401.822468,-401.862453,30.422,-1727.3007261791,-1738.5802004541,-1748.656112467,-1604.202913158 +gdb_110045,COC1C(O)COC1=O,2.04865,1.77892,1.08146,2.2125,64.47,-0.2578,-0.0106,0.2472,1108.5926,0.135654,-496.123303,-496.114595,-496.11365,-496.157025,31.425,-1649.6853929871,-1659.329578808,-1668.8118673071,-1534.194244064 +gdb_27545,NC1=CC(=CO1)C1CO1,5.69321,0.92197,0.83654,2.5952,73.02,-0.1878,0.03,0.2179,1337.8891,0.124717,-437.883237,-437.875119,-437.874175,-437.916369,30.14,-1623.7893515751,-1632.915842471,-1641.805762474,-1514.817393653 +gdb_55488,CC(=O)CC#CC1CN1,4.73635,0.65033,0.59985,3.5346,83.52,-0.2304,-0.0181,0.2123,1863.1288,0.145103,-401.911494,-401.901349,-401.900405,-401.949875,34.368,-1777.8541062371,-1787.486369387,-1797.5622814,-1659.061004956 +gdb_82898,CC1C2CC3CC2CC13,2.91333,1.76972,1.52939,0.0831,87.31,-0.2714,0.0932,0.3645,1000.7433,0.211762,-351.155965,-351.149185,-351.148241,-351.186649,30.051,-2215.856643255,-2232.0444929281,-2245.085384966,-2059.370331362 +gdb_4573,Cc1cnc(cn1)O,5.84594,1.56079,1.24134,1.2359,67.81,-0.2381,-0.0442,0.1939,928.1786,0.108769,-378.787945,-378.781086,-378.780142,-378.819185,25.468,-1455.912496314,-1464.0512880441,-1471.755843546,-1361.513807408 +gdb_95477,CN1CCN=C2OCC12,2.39098,1.85637,1.10607,3.8183,77.1,-0.2299,0.024,0.2539,1095.5717,0.161498,-419.183199,-419.175461,-419.174517,-419.215199,30.098,-1799.404647824,-1811.435250372,-1822.10415839,-1669.613823809 +gdb_2297,COCC1CCO1,7.89088,1.3465,1.24656,1.3299,60.99,-0.2453,0.0755,0.3208,983.9394,0.147704,-346.819305,-346.8115,-346.810556,-346.852203,26.535,-1539.629099513,-1549.839925961,-1559.324096987,-1429.016205556 +gdb_116484,COC1COCCC=C1,2.49846,1.37208,1.10001,1.9932,81.13,-0.239,0.0038,0.2429,1209.8681,0.183118,-424.209273,-424.200289,-424.199344,-424.24348,33.488,-1976.2988074151,-1989.3252667461,-2001.179539265,-1834.882124157 +gdb_74896,NC1=NC2CC2OC1=O,2.93748,1.72613,1.18763,1.9907,68.62,-0.2303,-0.0476,0.1827,993.3863,0.114164,-453.972202,-453.964847,-453.963903,-454.003908,28.78,-1531.011518416,-1539.7276184261,-1548.024542424,-1427.522106627 +gdb_34951,N#CC1C2CN3C2CC13,3.62853,1.52949,1.3423,4.0632,75.55,-0.2481,0.0262,0.2743,964.4395,0.13952,-380.829698,-380.823236,-380.822292,-380.860475,26.467,-1714.598061492,-1725.6528875451,-1735.135803553,-1597.666779414 +gdb_20011,O=CN1CC1C1CC1,4.40125,1.26371,1.10371,3.7021,70.73,-0.2489,0.0053,0.2542,1090.5774,0.141927,-363.840105,-363.83227,-363.831326,-363.872932,28.391,-1636.904917184,-1647.097545871,-1656.581089388,-1523.753749322 +gdb_106144,CCC12C3CN1C2(C)C3,2.48144,1.52019,1.21884,1.5653,86.28,-0.2257,0.0886,0.3143,1163.3887,0.194182,-367.164594,-367.15569,-367.154746,-367.198017,34.435,-2072.6672470721,-2086.6330873761,-2099.080983409,-1924.2770562971 +gdb_119620,COCC12CCCC1N2,3.96047,0.95516,0.86646,1.6329,82.87,-0.2398,0.0779,0.3176,1438.0177,0.195596,-404.330457,-404.321482,-404.320538,-404.364438,33.879,-2040.0719195761,-2053.992579232,-2066.440475265,-1891.775855151 +gdb_123505,c1cc2cccn2nc1,3.97746,1.74395,1.21237,1.455,84.78,-0.1996,-0.0431,0.1565,953.6736,0.117186,-379.725562,-379.719567,-379.718623,-379.755693,24.871,-1649.594404182,-1659.16517145,-1667.462095448,-1545.628713062 +gdb_70729,CC12OC1COCC=C2,2.6368,1.60166,1.25017,1.7454,75.82,-0.2466,-0.0097,0.2369,1060.1547,0.159562,-423.00122,-422.993083,-422.992139,-423.033488,31.739,-1846.086297352,-1857.8671513181,-1868.536059336,-1716.823835915 +gdb_65029,CC1(CCC1)C2(CC2)O,2.71535,1.34933,1.15965,1.3053,85.14,-0.2339,0.0696,0.3035,1196.8776,0.204282,-388.263621,-388.253879,-388.252935,-388.298295,37.776,-2146.7358993961,-2161.0644399021,-2174.10533194,-1992.4973247411 +gdb_15443,OCCC1NC1CO,4.8689,0.84788,0.79811,3.0951,68.41,-0.2481,0.0693,0.3175,1440.4277,0.165036,-402.157643,-402.148324,-402.14738,-402.192694,32.807,-1699.144397349,-1710.182280659,-1720.851816186,-1573.761824059 +gdb_34017,C#CC12CC1CCCC2,2.96844,1.27916,1.10418,1.0067,88.86,-0.2345,0.0551,0.2896,1196.9906,0.184099,-349.931591,-349.923233,-349.922289,-349.964089,33.79,-2075.4025588031,-2088.8230937861,-2100.677993814,-1933.4255100081 +gdb_40795,C1CC1C1CC=CCO1,3.74344,1.08594,0.90032,0.9812,84.4,-0.2408,0.026,0.2668,1337.3708,0.183679,-387.083285,-387.074931,-387.073987,-387.116562,32.421,-2033.9160562861,-2047.3384737961,-2059.193373824,-1892.1718133301 +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_76462,OC1C(O)C1(C=O)C=O,2.35764,1.39002,1.27332,1.5392,65.48,-0.2635,-0.0581,0.2054,1046.7175,0.108885,-494.898321,-494.889396,-494.888452,-494.931827,32.273,-1508.8497830631,-1516.580693943,-1524.877617941,-1406.5940539681 +gdb_14751,CCCCOCC#N,10.32543,0.597,0.57445,4.6937,74.24,-0.2812,0.0116,0.2928,1901.0009,0.163616,-365.068972,-365.059219,-365.058275,-365.104743,32.83,-1780.178399573,-1790.944571486,-1801.614107013,-1655.503656435 +gdb_72901,CC12CCC1C1CC1O2,2.61144,1.80541,1.41646,1.2684,80.44,-0.2265,0.0781,0.3046,1015.722,0.183648,-387.075105,-387.067362,-387.066418,-387.106855,31.999,-2028.7830326661,-2042.5888581751,-2054.443758203,-1886.0805834671 +gdb_26328,CC(O)C1=CNC(O)=C1,3.90544,0.984,0.8095,2.3963,74.78,-0.1847,0.0563,0.241,1380.252,0.147177,-439.116703,-439.107432,-439.106487,-439.150731,34.891,-1769.948747855,-1780.128826362,-1790.204110866,-1648.168076225 +gdb_52602,CC#CC(C)(C)C#CC,2.03664,0.87501,0.71162,0.2717,97.08,-0.2367,0.0458,0.2825,1753.227,0.177805,-349.915986,-349.903901,-349.902957,-349.956113,40.97,-2065.610280858,-2076.6920897981,-2088.546989826,-1928.4204982241 +gdb_116438,CC1CCCOC1CO,2.44465,1.29552,0.98913,2.514,81.23,-0.251,0.0766,0.3277,1292.0016,0.207198,-425.439488,-425.430248,-425.429304,-425.473122,35.863,-2120.4181719361,-2135.0610944511,-2148.101986489,-1965.270964249 +gdb_128135,CNc1c([nH]nc1N)N,1.92897,1.82395,0.99517,1.6061,75.89,-0.1888,0.052,0.2407,1186.1396,0.149831,-431.448964,-431.439408,-431.438464,-431.483043,35.106,-1656.695296026,-1666.69527945,-1676.771191463,-1534.226247023 +gdb_65741,OC1(CC=O)CC=CC1,3.38306,1.05223,0.98114,3.376,76.39,-0.2415,-0.0172,0.2243,1260.5633,0.157678,-423.046267,-423.037304,-423.03636,-423.080795,33.416,-1874.3536952751,-1885.6162268071,-1896.285134825,-1746.509404178 +gdb_110503,CC12OC3C(C13)C2CO,2.66666,1.55381,1.25541,1.8241,73.79,-0.2339,0.0595,0.2934,1060.9205,0.1581,-422.957429,-422.948919,-422.947975,-422.990715,32.558,-1818.6070507331,-1830.1538438421,-1840.82275186,-1689.9833934581 +gdb_29544,Cc1coc2n1ccn2,3.34691,1.76151,1.16246,4.6969,72.3,-0.2167,0.0089,0.2255,994.6697,0.1152,-416.851277,-416.844383,-416.843438,-416.882478,26.692,-1591.805845354,-1600.811854522,-1609.108151011,-1488.255565192 +gdb_35031,C#CC1C2CCC1OC2,3.10155,1.42278,1.38173,1.2207,79.79,-0.2392,0.0479,0.2871,1027.7216,0.161383,-385.869584,-385.862099,-385.861154,-385.901242,30.376,-1900.159375391,-1912.3499927341,-1923.018273243,-1770.7701571361 +gdb_75799,CC1C(=O)NC11CCC1,3.0636,1.26298,1.06019,3.7451,79.76,-0.2418,0.0375,0.2793,1197.0143,0.170998,-403.169893,-403.161122,-403.160177,-403.203414,33.473,-1939.659184414,-1951.930750418,-1963.192026932,-1804.445427621 +gdb_103432,CCC1(O)C2OC2C1C,2.2749,1.39,1.29325,1.8413,77.61,-0.2518,0.0668,0.3186,1154.4644,0.18002,-424.191397,-424.181802,-424.180858,-424.225273,36.498,-1965.0814565311,-1977.724507863,-1989.579407891,-1823.457067794 +gdb_110745,CCC1C2OC(=O)C12O,2.59387,1.27096,1.07385,3.2431,68.85,-0.2566,-0.0081,0.2485,1187.8316,0.134137,-458.954183,-458.945448,-458.944504,-458.987905,32.193,-1680.2369236701,-1689.864794257,-1699.347710265,-1565.001798419 +gdb_116846,CCC(=O)C#CCOC,6.70594,0.49418,0.46558,4.2332,85.8,-0.2566,-0.0465,0.2101,2368.4633,0.15501,-423.00228,-422.991169,-422.990225,-423.041188,36.579,-1846.7514568921,-1856.666099092,-1867.33500711,-1721.655655215 +gdb_111137,CC1(O)C2CC1C2CO,3.07911,1.21398,0.98399,2.0401,79.55,-0.2489,0.0727,0.3216,1258.9564,0.181359,-424.160056,-424.150853,-424.149909,-424.193759,35.825,-1945.4146969621,-1958.303731822,-1970.15863185,-1803.6817491681 +gdb_111094,COC1C2CC1C(C)=C2,3.62374,1.08708,1.04557,0.8979,85.37,-0.2148,0.0245,0.2392,1282.2983,0.182494,-387.054561,-387.045871,-387.044927,-387.087801,33.429,-2015.89148777,-2029.103062256,-2040.957962284,-1874.1240269811 +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_99886,CC(CO)(C#N)C1CN1,2.32028,1.28119,1.04061,2.2652,75.25,-0.2631,0.0247,0.2878,1220.1563,0.158597,-419.18524,-419.175552,-419.174608,-419.219907,35.436,-1800.6853936931,-1811.492353691,-1822.161261709,-1672.568136181 +gdb_93091,CC1CC=CCC(O)C1,2.03321,1.45548,0.90212,1.1568,87.26,-0.2373,0.0188,0.2561,1346.6268,0.206771,-388.30712,-388.2978,-388.296856,-388.340817,36.43,-2174.0319133871,-2188.6252626911,-2201.666154729,-2019.1802624391 +gdb_46925,O=C1NCC2NC2CO1,3.40346,1.39435,1.08266,4.8442,68.41,-0.2504,0.0506,0.301,1081.8662,0.139282,-455.151624,-455.144101,-455.143157,-455.183885,28.951,-1643.2578183,-1653.645602286,-1663.128518294,-1526.745712234 +gdb_68125,CC12CC(C1)(C=C2)C#C,3.99987,1.21675,1.0949,0.8951,87.58,-0.2295,0.0088,0.2383,1162.4796,0.158328,-348.695263,-348.687088,-348.686144,-348.727323,33.376,-1927.4472317651,-1939.2054954071,-1949.874403425,-1798.5662958001 +gdb_69114,CC12CC1(COC2)C=O,2.65941,1.55308,1.18996,1.4582,76.46,-0.2508,-0.0299,0.2209,1077.5971,0.158907,-423.037115,-423.028691,-423.027747,-423.069733,32.132,-1868.610732907,-1880.21149179,-1890.880399808,-1739.56789962 +gdb_103393,CCC1(O)C2CN2C1=N,2.44391,1.46871,1.30341,1.8593,76.28,-0.2465,-0.0012,0.2453,1092.5277,0.158219,-419.164115,-419.155047,-419.154103,-419.197604,34.21,-1787.4292660681,-1798.6252816461,-1809.294189664,-1658.572802954 +gdb_101468,CC(CO)C1CCCC1,3.25412,0.8909,0.74017,1.3584,88.72,-0.2612,0.0787,0.3399,1609.5104,0.229721,-389.508528,-389.498254,-389.49731,-389.544268,38.311,-2300.0746261451,-2315.846437351,-2330.073321399,-2133.134014312 +gdb_124226,CC(=N)OC1=CON=N1,4.9218,1.00325,0.91964,3.518,65.27,-0.2729,-0.056,0.2169,1238.6053,0.099226,-469.97772,-469.969589,-469.968645,-470.012709,28.45,-1385.869941734,-1393.2099145071,-1400.9138425,-1290.818015959 +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_67177,NC12C3NC1C(=O)NC23,3.07678,1.53212,1.47855,3.0085,68.71,-0.217,0.0173,0.2343,943.4476,0.127549,-434.045162,-434.038149,-434.037205,-434.076254,28.513,-1564.523636561,-1574.342897393,-1583.232817396,-1453.911370113 +gdb_37432,C1N=COC2C3NC3C12,3.08462,1.78189,1.44735,3.77,71.23,-0.2316,0.0403,0.2719,922.1971,0.139479,-417.963805,-417.957068,-417.956124,-417.995241,26.656,-1662.075558192,-1672.957191761,-1682.440107769,-1545.301780873 +gdb_40114,C1CC11C=CCC11CO1,2.17271,2.07173,1.26831,1.6587,81.12,-0.226,0.0222,0.2482,1032.4376,0.159611,-385.867454,-385.859739,-385.858795,-385.899769,30.957,-1898.8227812211,-1910.8690714941,-1921.537979512,-1769.8458363791 +gdb_66409,OC12C(NC1=N)C2C#N,2.36712,1.56105,1.31791,3.8409,68.5,-0.2619,-0.0158,0.2462,996.5501,0.100686,-432.835156,-432.827068,-432.826124,-432.868028,29.642,-1433.085601421,-1440.45318459,-1448.157112583,-1336.961262765 +gdb_75509,CC1=CCOC2CCC12,2.352,1.75376,1.11196,1.2583,85.02,-0.2309,0.0256,0.2565,1146.1237,0.183895,-387.092897,-387.084695,-387.08375,-387.125465,32.263,-2039.947672794,-2053.4654716721,-2065.319744191,-1897.7585259571 +gdb_41972,C1CC2OCCC3C1C23,2.38209,2.02321,1.57943,1.3203,79.58,-0.2386,0.0715,0.31,959.1567,0.187529,-387.093679,-387.086831,-387.085887,-387.12456,29.122,-2040.4383848321,-2054.805830896,-2066.660730924,-1897.190630312 +gdb_14129,CC(O)C12CCC1N2,3.61382,1.57293,1.41599,2.183,71.03,-0.248,0.0692,0.3172,973.3128,0.165295,-365.021559,-365.013284,-365.01234,-365.054184,31.277,-1750.4263153561,-1762.119945571,-1772.789481098,-1623.777428904 +gdb_19968,CC1COC1C1CC1,3.60878,1.50594,1.18652,1.7316,75.22,-0.2389,0.0838,0.3227,1073.3296,0.177096,-348.974566,-348.966257,-348.965312,-349.008,30.719,-1869.541956263,-1882.103431425,-1893.365335448,-1737.023350625 +gdb_106773,CCC12CC1(O)CN2C,2.00088,1.63631,1.12687,0.6759,83.29,-0.1967,0.0769,0.2736,1204.6594,0.192675,-404.296872,-404.287167,-404.286223,-404.330902,37.171,-2018.9970298111,-2032.4596078971,-2044.90750393,-1870.731713327 +gdb_61536,CC(CC1(C)CC1)C=O,2.8063,0.91271,0.79687,2.794,86.67,-0.2435,-0.0184,0.2251,1537.308,0.203015,-388.292913,-388.282316,-388.281372,-388.329647,38.654,-2165.1168930241,-2178.9089133351,-2191.949805373,-2012.1709869091 +gdb_26160,CC(O)C1=C(N)NC=N1,2.56196,1.50102,0.97934,3.5423,75.18,-0.1878,0.0411,0.2289,1183.6632,0.149096,-435.302107,-435.293197,-435.292252,-435.33567,33.831,-1725.416316652,-1735.8222983991,-1745.897582903,-1602.983663171 +gdb_79490,NC1C2C3CN2C13C#N,2.30839,1.9365,1.25135,4.3809,74.2,-0.2552,-0.0012,0.254,996.8133,0.125723,-396.830483,-396.823025,-396.822081,-396.86234,28.75,-1566.486484713,-1576.027131549,-1584.917051552,-1456.610286322 +gdb_105096,COC1(CC1)C1OC1C,2.32392,1.37007,1.17756,1.1423,79.32,-0.2476,0.0876,0.3353,1194.9157,0.180096,-424.181113,-424.171424,-424.17048,-424.215584,36.098,-1958.6281539751,-1971.2122194611,-1983.067119489,-1817.377133093 +gdb_117867,CCOC(C)C#CC#N,3.50451,0.62848,0.55015,5.7487,88.39,-0.2734,-0.0452,0.2282,1968.4998,0.144874,-401.93082,-401.920407,-401.919463,-401.967779,35.605,-1789.981345171,-1799.4454359091,-1809.521347922,-1670.295926092 +gdb_17411,CN1CC11CC2OC12,4.2896,1.62827,1.57579,2.5207,68.58,-0.2285,0.0858,0.3142,885.6098,0.14151,-363.781906,-363.77471,-363.773766,-363.813117,27.798,-1600.384520893,-1610.9781278311,-1620.461671348,-1486.219298487 +gdb_77460,OC1C2(O)CC(=O)C12O,2.09544,1.56687,1.25443,3.3375,70.13,-0.1963,-0.0337,0.1626,1044.2864,0.110164,-494.872419,-494.863659,-494.862715,-494.905968,32.094,-1492.5960449451,-1500.43049481,-1508.727418808,-1390.367298737 +gdb_110027,CCC1C(O)COC1=O,2.31305,1.48751,1.04979,4.9574,71.43,-0.2608,0.0147,0.2755,1186.4476,0.159058,-460.210511,-460.201496,-460.200552,-460.244379,33.248,-1840.7424307081,-1851.9717042631,-1862.6406122811,-1712.227959999 +gdb_14496,NC1(C#N)C2CC1C2,3.68151,2.03131,1.55838,2.9641,69.39,-0.2667,0.0267,0.2934,829.4869,0.132394,-342.739328,-342.732384,-342.73144,-342.770115,27.262,-1561.73812411,-1571.601310572,-1580.491858084,-1453.940235527 +gdb_106099,OCC12C3N1CC2C3=O,3.37052,1.28585,1.17847,2.1026,68.97,-0.2397,-0.0124,0.2273,1068.0896,0.124433,-437.824882,-437.817228,-437.816284,-437.857502,28.876,-1587.17106388,-1596.588718952,-1605.478638955,-1477.87782135 +gdb_100540,COC(C)C(=O)C(C)C,2.00329,1.21885,1.01462,1.633,82.43,-0.2302,-0.0196,0.2106,1371.5886,0.201939,-425.443232,-425.431707,-425.430762,-425.480436,40.56,-2122.7675656321,-2135.976630082,-2149.016894611,-1969.860565075 +gdb_82955,CC1C2CC3NC3CN12,2.52062,1.5836,1.50617,2.0474,81.42,-0.2054,0.0658,0.2711,1031.1526,0.185653,-383.222503,-383.214621,-383.213677,-383.254579,31.722,-1960.4014944091,-1974.1194686581,-1985.974368686,-1817.543422978 +gdb_45591,O=C1CC2OCCOC12,2.67103,1.68296,1.31303,2.7173,68.39,-0.2322,-0.0269,0.2053,992.5046,0.136768,-458.957013,-458.949704,-458.94876,-458.988876,28.452,-1682.0127741401,-1692.535472561,-1702.018388569,-1565.611109658 +gdb_10908,CN1C2CC2(C)C1=O,3.33399,1.98025,1.45246,3.4597,69.76,-0.2304,0.0164,0.2468,906.1174,0.141456,-363.861611,-363.853504,-363.85256,-363.893882,29.505,-1650.400125738,-1660.422071977,-1669.905615494,-1536.900062872 +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_100997,CCC(C)C1(C)COC1,2.56554,1.02452,0.95238,1.9833,87.93,-0.2419,0.0679,0.3098,1439.9416,0.227207,-389.479969,-389.469203,-389.468259,-389.515948,39.727,-2282.153596614,-2297.6166733921,-2311.84355744,-2115.3629594321 +gdb_68751,CC12CC1(C)C(=O)OC2,2.46505,1.7031,1.22714,4.514,75.26,-0.2577,0.0149,0.2726,1068.7736,0.158933,-423.074783,-423.06608,-423.065135,-423.107724,32.904,-1892.2477419191,-1903.6734257911,-1914.3417063,-1763.4075940391 +gdb_68881,CC12CC1(O)C1COC21,2.36644,1.80968,1.41852,2.6172,75.09,-0.2394,0.0721,0.3115,1001.1651,0.158806,-422.976123,-422.967877,-422.966933,-423.00844,32.186,-1830.337703979,-1842.050159464,-1852.719067482,-1701.105990483 +gdb_16561,C1OC2CC1C=CC2,3.08677,2.59233,2.07145,1.3882,71.33,-0.2349,0.022,0.2569,752.9605,0.157805,-347.823999,-347.817927,-347.816983,-347.853816,25.28,-1775.4024285741,-1787.590535881,-1797.667075403,-1653.985084655 +gdb_133371,c1c(c(=O)[nH]nc1N)F,3.10572,1.40316,0.96762,4.7812,65.74,-0.218,-0.0547,0.1634,1095.6683,0.090566,-494.065632,-494.058298,-494.057354,-494.097385,28.02,-1344.47568304,-1351.427227742,-1358.53815973,-1254.165842778 +gdb_15602,CC1OCCC1C=O,3.02174,1.81004,1.26739,2.3749,68.34,-0.246,-0.0231,0.2229,975.3223,0.153497,-384.958762,-384.950589,-384.949645,-384.992448,29.295,-1723.291571178,-1734.160654567,-1744.237194089,-1604.046035908 +gdb_68307,OC12CC(C1)C2C1CC1,3.1015,1.21511,1.10355,1.1743,82.54,-0.2558,0.0794,0.3353,1207.2627,0.183125,-387.023003,-387.014714,-387.01377,-387.056039,33.075,-1996.0885587481,-2009.5517643431,-2021.406664371,-1854.193086123 +gdb_61253,CN1CC1C(O)CC#N,3.67276,0.85276,0.7746,4.1161,77.09,-0.2426,0.028,0.2705,1486.775,0.15753,-419.181291,-419.171397,-419.170452,-419.216664,35.314,-1798.207360652,-1808.8850537961,-1819.553334305,-1670.533124494 +gdb_87659,OC1CC11NC(=O)C1O,2.7968,1.27562,1.10557,3.678,66.4,-0.2454,0.014,0.2593,1123.471,0.122215,-475.004443,-474.995409,-474.994465,-475.038624,32.694,-1563.171354666,-1571.722419809,-1580.612339812,-1454.6016300131 +gdb_115810,COC1OCC2(C)NC12,4.09013,1.11443,0.98511,2.7473,76.28,-0.2361,0.0746,0.3107,1271.1259,0.170531,-440.257465,-440.248468,-440.247524,-440.291193,33.351,-1857.9355497991,-1870.0646712601,-1881.326575283,-1722.5956636971 +gdb_34707,C#CC1C2C3C=CC1C23,3.12421,1.63544,1.45344,0.8199,81.18,-0.2224,0.0123,0.2347,950.8258,0.136965,-347.487314,-347.480361,-347.479417,-347.518421,28.831,-1797.2999826381,-1808.0479567901,-1817.530872798,-1681.191992368 +gdb_131749,C#Cc1nc(no1)CO,4.4591,0.99641,0.83507,2.7386,70.46,-0.2803,-0.0683,0.212,1287.9016,0.088396,-452.702393,-452.694382,-452.693438,-452.735676,28.495,-1362.046562549,-1368.573911167,-1375.684843155,-1272.9176942251 +gdb_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_107210,COC12CC1C1NC1C2,3.8273,1.26664,1.13322,1.0938,78.2,-0.2341,0.0736,0.3077,1141.0211,0.172042,-403.103416,-403.095441,-403.094497,-403.135687,31.764,-1897.944268621,-1910.715331789,-1921.977235812,-1761.9461255781 +gdb_9810,CC1(CC1)C(=O)C#N,3.56703,1.70146,1.27543,4.1643,67.37,-0.2907,-0.0843,0.2064,938.2275,0.117399,-362.677855,-362.669734,-362.66879,-362.710695,29.108,-1535.4342018481,-1543.6702574731,-1551.96780898,-1435.662153375 +gdb_9103,CC(=NC)OCC#C,5.36066,0.98276,0.84348,1.1955,74.79,-0.2483,0.0291,0.2774,1343.9237,0.138331,-363.829897,-363.820116,-363.819172,-363.865546,33.188,-1630.499305312,-1639.470801485,-1648.954345002,-1519.118967848 +gdb_112530,NC1C(CO)NC1C#N,2.91994,1.05116,0.92898,3.0106,72.59,-0.252,0.0073,0.2594,1291.9965,0.148826,-435.238316,-435.229036,-435.228092,-435.273381,33.684,-1685.386890033,-1695.56069345,-1705.636605463,-1563.89675507 +gdb_89209,CN1CC2(O)C1CC2=O,2.8118,1.3843,1.1603,4.119,73.69,-0.2204,-0.0268,0.1935,1116.1039,0.145462,-439.050882,-439.042153,-439.041209,-439.084259,32.791,-1728.645477966,-1739.165666351,-1749.241578364,-1606.456297977 +gdb_77631,CC1C2(O)CCC12C#N,2.1032,1.42079,1.29579,4.4882,78.78,-0.2407,0.0204,0.2611,1116.0847,0.146813,-401.939791,-401.930826,-401.929882,-401.973114,33.575,-1795.6107284101,-1805.9834521801,-1816.059364193,-1673.643686607 +gdb_28076,c1c(nc([nH]1)N)NC=O,5.60358,0.95932,0.82035,3.693,71.57,-0.1873,0.0163,0.2036,1312.2113,0.115066,-450.194011,-450.185837,-450.184893,-450.226872,30.29,-1509.323552358,-1517.525094988,-1525.822018986,-1406.198723298 +gdb_115425,COC1CCC(C1)C#N,3.97004,0.91093,0.83524,5.0639,80.16,-0.2648,0.0415,0.3063,1422.2982,0.171733,-403.173017,-403.163794,-403.16285,-403.208206,33.241,-1941.6195225301,-1953.607454466,-1964.869358489,-1807.4524507491 +gdb_129859,c1c2cnoc2[nH]c1N,5.37201,1.26124,1.025,4.6889,70.88,-0.1957,0.0079,0.2035,1074.9071,0.103813,-432.862118,-432.855063,-432.854119,-432.893374,27.355,-1450.004499079,-1458.020299045,-1465.7242270381,-1352.866105879 +gdb_46809,N=C1OCC2NC12C#C,2.72049,1.66031,1.18702,3.6461,73.88,-0.2469,0.0022,0.2491,1019.5887,0.11316,-416.758135,-416.750519,-416.749575,-416.790185,29.267,-1533.358402076,-1541.911349746,-1550.208273744,-1430.340877055 +gdb_60630,CN1CC1C([NH3+])C([O-])=O,2.83342,1.1168,0.92844,4.484,72.25,-0.2395,0.0154,0.2549,1296.7042,0.158962,-456.337856,-456.32838,-456.327436,-456.372833,34.481,-1759.777454474,-1770.7168188711,-1781.385726889,-1631.59870108 +gdb_5008,c1cnc(c(=O)[nH]1)N,3.42423,2.445,1.42685,1.5523,65.5,-0.1993,-0.0292,0.1701,798.7629,0.098594,-394.853556,-394.84695,-394.846006,-394.884043,25.439,-1348.479817969,-1355.888189223,-1362.99974872,-1259.985988753 +gdb_90696,CC1C[C-]2[NH+]1C=CC2=O,3.36583,1.39077,1.06663,7.6586,81.29,-0.1669,-0.0232,0.1437,1129.8284,0.148593,-401.894018,-401.886236,-401.885292,-401.926254,30.398,-1766.8877589531,-1778.0028258701,-1788.078737883,-1644.238614867 +gdb_103792,COC1(C)CC1C#CC,2.80259,0.90407,0.78287,1.137,90.26,-0.2223,0.0585,0.2808,1591.0713,0.178731,-387.047417,-387.036392,-387.035447,-387.085237,38.532,-2011.408563474,-2023.1549044451,-2035.009176964,-1872.5150939051 +gdb_117360,CCCC(=O)CN1CC1,2.95185,0.78919,0.67576,2.3868,83.83,-0.2371,-0.0086,0.2285,1756.6394,0.191784,-404.338573,-404.328146,-404.327202,-404.375867,36.787,-2045.1647826201,-2058.174299208,-2070.622195241,-1898.9476555121 +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_119460,CC1OC2(CCO)CC12,4.3611,0.82666,0.7746,1.0246,79.45,-0.2297,0.0785,0.3082,1543.8338,0.180892,-424.185634,-424.176031,-424.175087,-424.220394,35.625,-1961.4651221641,-1974.1031534241,-1985.958053452,-1820.395451383 +gdb_33304,N#CC#CC12CN1CC2,5.87939,0.73482,0.69904,5.7417,89.07,-0.2566,-0.0548,0.2018,1557.1569,0.113367,-379.611311,-379.603434,-379.60249,-379.644369,28.985,-1577.900873423,-1586.290668753,-1594.587592751,-1475.771901146 +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_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_99853,CC(O)C(C)(CO)C#N,2.07856,1.36325,1.04686,4.3872,75.09,-0.2825,0.0359,0.3184,1234.7971,0.167954,-440.295535,-440.284746,-440.283801,-440.330843,39.141,-1881.824817429,-1892.8294427621,-1904.090719276,-1747.476395547 +gdb_115165,CN1C(CO)CCC1=O,2.71504,1.30113,0.92619,4.5385,76.61,-0.231,0.0391,0.2701,1261.5304,0.171379,-440.331558,-440.322094,-440.32115,-440.366057,34.281,-1904.429574136,-1916.265648894,-1927.527552917,-1769.573497473 +gdb_50924,O=CNC(C#N)C1CO1,2.54558,1.16695,0.91708,3.1212,67.35,-0.2786,-0.0022,0.2763,1250.6037,0.111752,-453.947889,-453.939037,-453.938093,-453.982903,30.377,-1515.754892099,-1523.531611136,-1531.828535134,-1414.341280082 +gdb_84910,OC1C=CCCC1C=O,2.59807,1.40314,1.02661,3.2323,76.88,-0.2468,-0.0148,0.232,1173.5567,0.159433,-423.049655,-423.041051,-423.040106,-423.082991,32.492,-1876.479695767,-1887.9675030301,-1898.635783539,-1747.8874139421 +gdb_12379,CC1CCCOC1=O,2.92216,2.10508,1.31059,4.2778,67.83,-0.257,0.0118,0.2689,945.3049,0.155078,-384.993545,-384.985841,-384.984897,-385.025793,28.78,-1745.118216725,-1756.2816018351,-1766.358141357,-1624.9703235131 +gdb_62871,CC1(O)C2OC1C1CC21,2.86488,1.83234,1.43769,1.5416,73.99,-0.2428,0.07,0.3128,960.9032,0.159545,-422.966683,-422.959028,-422.958084,-422.998137,31.576,-1824.414019019,-1836.497332323,-1847.166240341,-1694.640765256 +gdb_48452,O=CC1(CCC1=O)C#N,1.93929,1.66226,1.27651,3.3865,68.79,-0.2761,-0.0757,0.2004,1033.9943,0.098719,-436.709561,-436.701078,-436.700133,-436.743285,29.759,-1515.1487184051,-1522.2690630281,-1529.972363512,-1419.9192075831 +gdb_102521,COC(CO)C(C)C#N,2.1076,1.21077,0.90634,4.9491,75.84,-0.2677,0.035,0.3027,1351.9786,0.168712,-440.288251,-440.277618,-440.276674,-440.324473,37.285,-1877.2540418731,-1888.35655861,-1899.618462633,-1743.4791632171 +gdb_25743,Cc1c(nc[nH]1)C(=O)C,2.61962,1.53592,0.97995,4.6549,77.96,-0.2306,-0.026,0.2046,1173.5779,0.136122,-418.085632,-418.076773,-418.075829,-418.119675,31.72,-1738.523097135,-1748.073156606,-1757.556072614,-1623.385235779 +gdb_32153,COc1nccc(n1)O,3.84094,1.23337,0.9391,0.6213,71.6,-0.2442,-0.0236,0.2205,1185.6152,0.114686,-454.018094,-454.010533,-454.009589,-454.050299,28.134,-1559.8091614441,-1568.3959946001,-1576.692918598,-1456.6328766461 +gdb_39900,C1NC11C2COC1CO2,2.73229,1.7922,1.58758,1.7165,70.67,-0.2402,0.0659,0.3061,922.6606,0.150307,-439.043084,-439.036179,-439.035235,-439.074154,27.959,-1723.7521627841,-1735.416927585,-1745.492839598,-1600.115319532 +gdb_126662,CCCNc1nnon1,6.72544,0.69166,0.63581,4.3606,71.97,-0.2467,-0.0552,0.1915,1715.3992,0.135388,-451.274885,-451.265982,-451.265037,-451.309829,31.096,-1559.73009531,-1569.251289367,-1578.733577866,-1444.541405725 +gdb_114623,CCC1CC2NC12CO,2.17813,1.31262,0.9577,1.6222,82.36,-0.2304,0.0636,0.2941,1329.6268,0.193986,-404.304086,-404.294489,-404.293544,-404.338649,36.071,-2023.523879737,-2037.0542287951,-2049.501497319,-1875.59302555 +gdb_84270,OC1C=C2COC2C1=O,3.32459,1.47484,1.12524,2.7436,67.83,-0.2545,-0.0356,0.2188,1034.4285,0.112173,-457.725781,-457.718314,-457.71737,-457.757791,28.261,-1537.2552329661,-1545.9016794771,-1554.1986034751,-1434.3167740791 +gdb_32065,c1cnc([nH]c1=O)CO,3.82747,1.15626,0.89294,0.6467,71.12,-0.2523,-0.0546,0.1977,1214.5441,0.114533,-454.014497,-454.0068,-454.005855,-454.047271,28.443,-1557.5520115711,-1566.053503503,-1574.349799992,-1454.7327793941 +gdb_24711,c1cc2c(nc1)COC2,3.76585,1.55344,1.11536,2.4484,77.56,-0.2393,-0.0309,0.2084,1032.787,0.127961,-400.8107,-400.803926,-400.802982,-400.842937,25.698,-1714.947584005,-1724.918074506,-1733.807994509,-1605.6700292001 +gdb_63576,CC1(C)CC11OCC=C1,2.97385,1.33898,1.14363,1.2835,86.92,-0.2054,0.0169,0.2223,1179.6653,0.181174,-387.08692,-387.077834,-387.07689,-387.120379,34.987,-2036.1970515011,-2049.1601324231,-2061.015032451,-1894.5670151831 +gdb_45407,O=C1OC2COC12C#N,2.3331,1.82983,1.28303,4.8339,59.77,-0.2927,-0.0573,0.2354,945.3563,0.077312,-472.612075,-472.604991,-472.604047,-472.643983,25.536,-1317.6421431821,-1323.8626398991,-1330.380575882,-1234.388014116 +gdb_78636,OC1C2C3C1C2N3C=O,4.96387,1.07523,1.00288,5.0462,71.09,-0.2326,0.019,0.2516,1163.9921,0.123805,-437.801508,-437.794069,-437.793125,-437.833632,28.375,-1572.5036685141,-1582.0562380211,-1590.946158024,-1462.8991815201 +gdb_36790,C#CCCOCC1CC1,8.13173,0.50704,0.49562,1.0403,86.67,-0.2554,0.0556,0.311,2213.8766,0.18015,-387.033512,-387.02325,-387.022306,-387.070203,36.515,-2002.683050829,-2014.9081811671,-2026.763081195,-1863.081123599 +gdb_102175,CCC(CC#C)C1CC1,2.19794,1.06172,0.77695,0.7717,91.77,-0.2551,0.0573,0.3124,1540.3597,0.203677,-351.115809,-351.105365,-351.104421,-351.151494,38.978,-2190.6583918511,-2204.5470485481,-2217.587940586,-2037.3102524671 +gdb_107343,COC12CC1N=COC2,2.98003,1.41226,1.26186,1.617,72.07,-0.2291,0.0142,0.2433,1061.2581,0.148121,-439.063996,-439.055786,-439.054842,-439.096907,30.713,-1736.874630992,-1747.7204965481,-1757.796408561,-1614.3930318091 +gdb_18261,CCC1OCC2CC12,4.1894,1.54779,1.29522,1.4136,74.61,-0.2469,0.0882,0.3352,1017.3814,0.178425,-349.005802,-348.998117,-348.997172,-349.037691,29.745,-1889.1428273871,-1902.095868165,-1913.357772188,-1755.654720344 +gdb_38734,C1C2CC3CC1C1C2N31,2.38172,2.35191,2.27761,1.6317,78.7,-0.223,0.0869,0.31,821.7571,0.177523,-366.027787,-366.022204,-366.02126,-366.057244,25.711,-1987.162243223,-2001.4349354281,-2012.696839451,-1849.6543135261 +gdb_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_48253,O=CC(CC#N)C1CN1,2.47547,1.0749,0.81024,3.6288,73.72,-0.2604,-0.0472,0.2132,1375.6874,0.134617,-417.994538,-417.98516,-417.984216,-418.030393,32.227,-1681.360792289,-1690.5851745891,-1700.068090597,-1567.3599772411 +gdb_35445,C#CC1CC2NC12C#C,2.42715,1.44424,1.09199,1.8642,83.55,-0.2289,0.022,0.2509,1132.6977,0.122549,-363.496252,-363.487879,-363.486934,-363.529101,32.334,-1654.3044867361,-1663.2722178551,-1672.161510349,-1545.6669911111 +gdb_124430,CC(C#N)N1C=CN=N1,3.43525,1.19988,1.02881,2.7217,71.13,-0.2733,-0.0191,0.2542,1145.2609,0.113595,-412.995521,-412.987479,-412.986535,-413.029258,28.506,-1521.445143711,-1529.730145038,-1538.027069036,-1419.1260362071 +gdb_58433,CC(O)C1(C)C2CC1O2,2.77244,1.29538,1.20247,1.6947,77.88,-0.236,0.0728,0.3088,1155.6787,0.180677,-424.149055,-424.139856,-424.138912,-424.182941,35.734,-1938.511470453,-1951.403015349,-1963.257915377,-1796.8933568061 +gdb_49467,O=CC1C2C(CN12)C#C,3.73814,1.13753,1.04408,1.6542,76.96,-0.2472,-0.046,0.2013,1159.3909,0.122715,-400.665264,-400.657054,-400.65611,-400.69826,30.526,-1623.685185081,-1632.754572658,-1641.644492661,-1514.8839096071 +gdb_61077,OC(C=O)C1CCCO1,3.44917,1.06455,0.88053,2.8099,72.22,-0.253,-0.0337,0.2193,1315.7952,0.158853,-460.177239,-460.168373,-460.167429,-460.211743,32.288,-1819.8639512601,-1831.186723656,-1841.855631674,-1691.748576275 +gdb_42045,C1CC2OCOCCC12,2.9031,1.48964,1.09618,1.992,78.04,-0.2468,0.0762,0.323,1141.9185,0.18524,-424.218136,-424.210343,-424.209399,-424.250574,30.909,-1981.8604196821,-1995.634242232,-2007.48914226,-1839.333673003 +gdb_40408,C1NC1C12CC=CC1O2,3.66532,1.28167,1.1361,1.4729,76.05,-0.2404,0.0057,0.246,1113.2893,0.148775,-401.905762,-401.898251,-401.897307,-401.937962,29.557,-1774.257224649,-1785.5423465051,-1795.618258518,-1651.5854902391 +gdb_41051,C1CC23C4NC12C1C4N31,3.24632,2.14968,1.8996,1.4748,73.46,-0.2169,0.0538,0.2707,800.7275,0.138655,-380.721683,-380.715749,-380.714805,-380.751528,25.756,-1646.817676857,-1658.2038276621,-1667.68674367,-1529.301556391 +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_53163,CC#CC1C2OC1C=C2,5.55335,0.87425,0.87086,1.6325,83.29,-0.2375,-0.0089,0.2286,1393.9893,0.135226,-384.611918,-384.603684,-384.60274,-384.646523,30.384,-1738.8142613111,-1748.7577689251,-1758.240684933,-1624.6452738511 +gdb_130244,C1CC1c2nc(no2)N,5.68782,0.99615,0.90884,1.8618,72.97,-0.2312,-0.0047,0.2265,1273.4874,0.126106,-434.067392,-434.059612,-434.058668,-434.100099,29.358,-1578.473161631,-1587.81112306,-1596.701043063,-1468.874322218 +gdb_46163,O=C1NCC(CO1)C#C,4.9031,1.01069,0.86487,4.7952,71.6,-0.2579,0.0318,0.2896,1265.0833,0.125222,-437.89835,-437.890061,-437.889117,-437.931638,30.54,-1633.272895092,-1642.2920819491,-1651.182001952,-1524.3988285741 +gdb_20383,c1c2c([nH]n1)CCN2,4.88088,2.03031,1.47145,2.9775,66.86,-0.1855,0.0269,0.2124,812.6564,0.124074,-358.848036,-358.841952,-358.841008,-358.878099,23.806,-1481.349201138,-1490.862865087,-1499.160416594,-1379.4743700061 +gdb_94939,CC1CCC2C1C2(C)O,2.62041,1.27222,1.1423,1.3671,85.05,-0.2393,0.0736,0.3129,1233.5805,0.205681,-388.295307,-388.285853,-388.284909,-388.328953,36.947,-2166.61914957,-2181.1284126681,-2194.169304706,-2011.7354956631 +gdb_104897,C1COC(O1)(CO)CO,2.21504,1.59539,1.22162,1.9421,66.57,-0.2442,0.0611,0.3053,1090.6716,0.158905,-497.288339,-497.279246,-497.278302,-497.322261,33.641,-1752.9043483971,-1764.0840487411,-1774.7529567591,-1624.1677395021 +gdb_28690,c1c(oc(n1)CC#N)N,3.67772,1.06128,0.88796,3.8074,69.78,-0.2152,-0.0022,0.2129,1252.2852,0.102022,-432.9103,-432.902172,-432.901228,-432.943902,29.037,-1480.239137717,-1487.581620526,-1495.285548519,-1384.572880631 +gdb_74210,C1C=CC(=CC(=O)N1)N,2.36592,1.60851,1.00657,5.1773,80.63,-0.2108,-0.0403,0.1705,1146.7543,0.138645,-418.051988,-418.043947,-418.043003,-418.084428,31.366,-1717.411184339,-1727.474546172,-1736.95746218,-1601.267426056 +gdb_98519,COC(=O)C1(CO1)C=O,2.34037,1.45971,1.04254,0.4723,63.3,-0.2633,-0.0466,0.2166,1147.158,0.109052,-494.904136,-494.894885,-494.893941,-494.93939,31.213,-1512.4987478981,-1520.025090844,-1528.322014842,-1411.3399045351 +gdb_105996,COC12C3C4C3C1(O)C24,2.72122,1.68249,1.27406,2.023,72.16,-0.2139,0.0697,0.2836,1018.6181,0.133623,-421.688583,-421.680593,-421.679649,-421.720969,31.002,-1650.2463860331,-1660.342378334,-1669.825294342,-1534.4289324301 +gdb_126829,CCN1N=NC(=N)N=N1,4.7706,1.14896,1.00934,4.1885,74.74,-0.2486,-0.0858,0.1628,1165.5985,0.112161,-446.217391,-446.20945,-446.208505,-446.250414,28.909,-1363.119602939,-1371.466727657,-1379.763024146,-1259.736240171 +gdb_84852,CC1C=CCC2CCC12,2.307,1.71609,1.20819,0.316,89.54,-0.2356,0.0247,0.2603,1142.221,0.208028,-351.16494,-351.156534,-351.15559,-351.197891,33.605,-2221.48853653,-2236.6560565691,-2249.696948607,-2066.4247875401 +gdb_54100,CC1(C2CC1O2)C(N)=O,2.84876,1.61377,1.17362,2.6534,72.33,-0.2391,0.0215,0.2606,1052.356,0.147313,-439.045914,-439.037622,-439.036678,-439.079232,32.15,-1725.5280132541,-1736.322423072,-1746.398335085,-1603.301810234 +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_85987,CC1(CC(O)C1=O)C=O,2.22961,1.38428,1.17312,1.178,70.39,-0.2445,-0.0547,0.1898,1128.5932,0.132039,-458.975507,-458.965713,-458.964769,-459.01084,33.983,-1693.6179255861,-1702.581264142,-1712.06418015,-1579.393717334 +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_63586,CC1(C)NC11CCOC1,3.03998,1.22655,1.04419,1.1139,82.25,-0.2364,0.0747,0.3111,1249.7376,0.194259,-404.336295,-404.327022,-404.326078,-404.370354,35.333,-2043.735317118,-2057.4689790921,-2069.916875125,-1895.4881983951 +gdb_131691,OCC1=CON=CC1=N,2.63669,1.48593,0.95596,1.5958,72.69,-0.2356,-0.054,0.1817,1146.9997,0.112965,-453.91167,-453.903662,-453.902718,-453.944614,29.308,-1493.0271436281,-1501.3334802611,-1509.6304042591,-1390.3145879811 +gdb_38010,C1C2C3C4OC3C2C1=C4,3.48253,2.11911,1.79053,2.5712,76.55,-0.206,-0.0343,0.1717,803.8655,0.138323,-384.564706,-384.559111,-384.558167,-384.594174,25.111,-1709.1883064031,-1720.787810268,-1730.270726276,-1591.7958052101 +gdb_132554,Cc1cnc(nc1O)F,3.2202,1.38931,0.97641,3.0389,66.68,-0.257,-0.0341,0.2228,1108.1172,0.101732,-478.054481,-478.047025,-478.046081,-478.086622,27.701,-1486.082501525,-1493.8466703821,-1501.5505983751,-1389.638760788 +gdb_62298,CC1(C#C)C2C3OC2C13,3.39621,1.45801,1.17278,1.6115,77.57,-0.2343,0.0425,0.2768,1050.557,0.133712,-384.557954,-384.550165,-384.549221,-384.58988,30.979,-1704.9513656351,-1715.1741147541,-1724.657030762,-1589.1012815641 +gdb_29010,c1ccc(c(c1)C=O)N,2.56375,1.56552,0.97285,4.0815,83.9,-0.2178,-0.0551,0.1627,1146.4962,0.126287,-400.830358,-400.822575,-400.82163,-400.862558,29.941,-1727.283155927,-1736.620489847,-1745.509782341,-1617.982383289 +gdb_11980,CC1(O)C2CN2C1=O,2.77098,2.29522,1.79792,3.3562,60.83,-0.2403,-0.0187,0.2216,794.7386,0.117277,-399.772219,-399.764568,-399.763624,-399.803763,28.528,-1457.9726083611,-1466.502965707,-1474.800517214,-1357.131284552 +gdb_61161,OC(CC#C)C(=O)C=O,1.9163,1.52052,1.03288,1.3352,67.46,-0.2623,-0.1055,0.1569,1160.0015,0.108051,-457.73674,-457.72703,-457.726086,-457.772262,33.614,-1544.1321040971,-1551.371047921,-1559.667971919,-1443.397456818 +gdb_77613,CC12COC1(C#N)C2N,2.03722,1.64768,1.30289,3.8473,74.65,-0.2303,-0.0078,0.2225,1063.4065,0.135139,-417.967941,-417.95889,-417.957945,-418.001694,32.916,-1664.6709354161,-1674.100513159,-1683.582801658,-1549.35109645 +gdb_45084,O=C1CC2CC2C2CC12,2.68274,1.69261,1.2338,3.253,78.26,-0.2275,-0.007,0.2205,1039.7274,0.161755,-385.896169,-385.888914,-385.88797,-385.927714,29.768,-1916.841702156,-1929.176646569,-1939.845554587,-1787.381575384 +gdb_118555,CCOC(CC)CC=O,1.65106,1.11141,0.71819,2.5141,84.08,-0.2417,-0.0209,0.2208,1647.6744,0.201805,-425.437044,-425.425544,-425.4246,-425.475769,39.475,-2118.8845399401,-2132.1092921151,-2145.150184153,-1966.9319805721 +gdb_98275,COC(=O)C(C)N(C)C,2.58709,1.01729,0.96044,1.4214,79.84,-0.2086,0.0143,0.2229,1419.5146,0.191292,-441.501682,-441.490499,-441.489555,-441.538429,39.111,-2010.8412953381,-2023.375787613,-2035.823683646,-1864.024897135 +gdb_115270,CC1(C)COC(CO)C1,3.44641,0.96382,0.92785,2.7764,81.21,-0.2449,0.0694,0.3143,1403.2709,0.205328,-425.44004,-425.430217,-425.429272,-425.474696,37.366,-2120.7645569041,-2135.0416416721,-2148.0819062011,-1966.258663415 +gdb_79861,OC1C2C3OCC2(O)C13,2.85693,1.72166,1.25021,2.7227,67.17,-0.2402,0.0604,0.3006,986.2351,0.136326,-458.905084,-458.897715,-458.896771,-458.936414,29.807,-1649.4268592791,-1659.9119071601,-1669.3948231681,-1532.6907325001 +gdb_115731,COC1CCC1C1CO1,2.81196,1.19124,0.99537,1.7352,79.02,-0.2471,0.0774,0.3245,1287.0969,0.18175,-424.178597,-424.169403,-424.168459,-424.213088,33.751,-1957.0493413311,-1969.9440237721,-1981.7989238,-1815.8108706291 +gdb_97016,CN=C1NC=C2COC12,4.00037,1.25187,1.01183,3.7952,80.38,-0.2061,-0.0222,0.1839,1170.854,0.136454,-417.958511,-417.950359,-417.949415,-417.9914,30.107,-1658.753525546,-1668.74723388,-1678.230149888,-1542.891518804 +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_73793,CC1=C(N)CCOC1=N,2.18153,1.78454,1.0195,4.7183,83.7,-0.1996,-0.0015,0.1981,1164.238,0.160731,-419.244186,-419.235312,-419.234368,-419.277559,33.828,-1837.6745392071,-1848.9922915311,-1859.661199549,-1708.745285049 +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_65907,C1C(CN1)(C(=O)C#N)O,3.36416,1.20958,1.02757,4.4974,67.02,-0.2546,-0.0953,0.1593,1136.6876,0.111315,-453.924424,-453.915649,-453.914704,-453.959099,31.126,-1501.030393414,-1508.855430644,-1517.151727133,-1399.404055846 +gdb_88627,CC1OC1C1C2COC12,3.71676,1.0401,0.97127,2.9502,75.5,-0.2395,0.0736,0.3131,1281.9768,0.15845,-422.954397,-422.946045,-422.945101,-422.988175,31.357,-1816.704443445,-1828.3503829761,-1839.019290994,-1688.389520598 +gdb_65058,CC1(CO1)C1(CO1)C#N,2.34643,1.50908,1.25656,2.6084,68.88,-0.2861,-0.0041,0.282,1056.3859,0.121801,-437.850183,-437.841458,-437.840513,-437.883813,31.717,-1603.0476690891,-1611.793262022,-1620.682554516,-1494.388210649 +gdb_6283,CC(O)CC(C)C#C,2.89227,1.21633,1.05545,1.2033,77.16,-0.2547,0.0592,0.3138,1234.9121,0.17376,-348.979657,-348.969612,-348.968668,-349.014385,36.641,-1872.736604582,-1884.20872412,-1895.471255652,-1741.02999559 +gdb_83857,OC1C2CCOC(=O)C12,2.25362,1.84012,1.3854,4.2501,67.86,-0.2548,-0.0067,0.2481,978.2139,0.13745,-458.981836,-458.974219,-458.973275,-459.014017,29.535,-1697.5894300471,-1707.9188556961,-1717.4017717041,-1581.387313427 +gdb_62432,CC1(C#N)C2C=CCN12,3.77721,1.24064,1.20748,5.3371,78.76,-0.2404,-0.0173,0.2231,1076.6707,0.136489,-380.863911,-380.856048,-380.855104,-380.895988,30.317,-1736.067026909,-1746.242712853,-1755.725628861,-1619.951506531 +gdb_60248,CC(C)CC1CCC1O,2.71237,0.93254,0.76003,1.3716,88.79,-0.2529,0.0762,0.3291,1609.5948,0.228086,-389.487365,-389.476909,-389.475965,-389.522924,39.657,-2286.7946531781,-2302.4522577461,-2316.679141794,-2119.7404622161 +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_11516,OC(CC1CC1)C#C,5.10045,1.05365,0.93289,1.2164,74.08,-0.2591,0.0341,0.2932,1246.2571,0.15165,-347.749166,-347.740205,-347.739261,-347.783155,32.792,-1728.444047577,-1738.8192813831,-1748.895820905,-1609.644671206 +gdb_121175,COCC1COC1=NC,2.24147,1.23917,0.83993,1.4631,78.76,-0.2472,0.0257,0.273,1394.4721,0.169482,-440.26316,-440.253093,-440.252148,-440.299298,34.562,-1861.5092135541,-1872.966900385,-1884.228176899,-1727.6816241421 +gdb_41319,C1OC23CC=CC2CC13,3.15882,1.73214,1.34537,1.5416,79.4,-0.2325,0.0203,0.2528,985.102,0.161414,-385.869075,-385.862087,-385.861143,-385.900409,28.536,-1899.8399733101,-1912.3424626261,-1923.011370644,-1770.247442139 +gdb_59618,CC(O)C1CCC(=O)N1,3.00879,1.08303,0.95756,3.1404,75.84,-0.245,0.0252,0.2702,1304.9206,0.17174,-440.340261,-440.331205,-440.330261,-440.374184,34.286,-1909.8907849631,-1921.9828833931,-1933.244787416,-1774.6732631161 +gdb_9640,CCC1CC1(N)C#N,4.00847,1.18902,1.08595,5.2512,73.38,-0.2492,0.0306,0.2798,1153.6325,0.153143,-343.982509,-343.973411,-343.972467,-344.016344,32.782,-1713.993770325,-1724.2824078891,-1734.358947411,-1594.7375674021 +gdb_86720,OC1CC(C=O)N2CC12,2.96267,1.29046,1.0698,2.2356,71.09,-0.2451,-0.0282,0.2169,1141.023,0.147589,-439.065017,-439.056724,-439.05578,-439.098345,31.104,-1737.5153176811,-1748.30909999,-1758.385012003,-1615.2953897511 +gdb_60479,CC(O)CCCCC#C,5.83364,0.46989,0.45041,1.4679,89.33,-0.2561,0.0593,0.3155,2425.4065,0.202341,-388.266889,-388.255491,-388.254547,-388.304407,40.909,-2148.786598808,-2162.07598441,-2175.116876448,-1996.332659749 +gdb_9639,CCC1CC1(C)C#N,3.85934,1.18408,1.07352,4.3969,77.14,-0.277,0.0389,0.3159,1182.6574,0.164492,-327.942662,-327.933579,-327.932635,-327.976279,32.938,-1837.593590546,-1848.7808209981,-1859.450356525,-1711.823216694 +gdb_79541,CC1C2C3CC3(C#N)C12,2.44221,1.7217,1.21493,4.3198,80.87,-0.2756,0.0202,0.2958,1054.7204,0.148608,-364.788599,-364.780725,-364.77978,-364.820826,30.686,-1837.412240445,-1848.4702040431,-1858.545488547,-1715.0134724501 +gdb_112298,CCC1OC(=N)C2OC12,2.85294,1.37334,1.02997,3.3167,73.8,-0.2632,0.0037,0.2669,1181.4531,0.147929,-439.086889,-439.078722,-439.077778,-439.119897,30.758,-1751.240194529,-1762.113042972,-1772.188954985,-1628.819463719 +gdb_38725,C1C2OC3CC12CCC3,2.50106,2.02318,1.55265,1.6108,80.51,-0.2281,0.0782,0.3063,956.4219,0.186616,-387.074021,-387.067158,-387.066214,-387.104705,29.707,-2028.1028129101,-2042.460846339,-2054.315746367,-1884.731439117 +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_7253,CC(C)C(=N)OC=O,4.18582,1.18828,1.0056,1.993,66.95,-0.2865,-0.0263,0.2603,1170.088,0.13967,-401.03455,-401.025445,-401.024501,-401.06892,31.659,-1622.2450519261,-1631.640116674,-1641.123660191,-1509.806106779 +gdb_87541,CC1OC11C2CN2C1=N,2.78279,1.50359,1.15868,3.5716,75.08,-0.2497,-0.0103,0.2394,1088.3909,0.135081,-417.941758,-417.933659,-417.932715,-417.974398,30.631,-1648.2408672691,-1658.2678335801,-1667.750749588,-1532.222610786 +gdb_13708,COC=NC1CC1O,5.97439,0.89537,0.8264,4.5117,72.38,-0.2278,0.0078,0.2356,1389.1868,0.140055,-400.968211,-400.959329,-400.958384,-401.002779,31.024,-1580.616732375,-1590.1517316301,-1599.634647638,-1468.30203401 +gdb_115260,OCC1CCC(=C1)C#C,3.34243,0.93147,0.75736,1.8273,88.82,-0.2225,-0.0135,0.209,1486.0137,0.158545,-385.871784,-385.862555,-385.86161,-385.906021,34.376,-1901.539895191,-1912.6361368381,-1923.304417347,-1773.7690226471 +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_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_90188,CC1OC23CC4C2C1C34,4.03807,1.56772,1.41272,1.2947,78.85,-0.2281,0.0916,0.3197,975.5237,0.1604,-385.796366,-385.789581,-385.788637,-385.827131,28.638,-1854.214421429,-1866.844295072,-1877.51320309,-1724.264837637 +gdb_28251,[O-]C1=CC2=C(C[NH2+]C2)O1,4.56545,1.21928,0.98521,13.4634,84.54,-0.1263,-0.0149,0.1114,1141.5754,0.126449,-437.84818,-437.840845,-437.839901,-437.880144,28.215,-1601.7907685621,-1611.4085990051,-1620.298519008,-1492.0858801281 +gdb_54826,CC(=O)C1C2COC12C,2.64433,1.4013,1.11755,3.5975,77.55,-0.2275,-0.0102,0.2172,1166.6208,0.15695,-423.008388,-422.999243,-422.998299,-423.042607,33.654,-1850.5842818641,-1861.732606758,-1872.401514776,-1722.5460904861 +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_12527,CC1CC=CCC=C1,3.30201,1.77228,1.21914,0.1154,82.36,-0.2308,0.023,0.2538,1036.1852,0.178486,-311.88133,-311.873386,-311.872442,-311.914051,30.54,-1947.711379902,-1960.502523358,-1971.76505489,-1815.001384019 +gdb_131353,c1c([nH]nc1O)CC#N,5.99781,0.9066,0.79139,2.2481,68.07,-0.232,0.0097,0.2417,1325.2909,0.102449,-432.903518,-432.895511,-432.894567,-432.937696,28.903,-1475.983371679,-1483.401783077,-1491.10571107,-1380.678559777 +gdb_46938,O=C1CCC2CC3C2C13,2.7502,1.76119,1.33776,3.4592,78.55,-0.2267,-0.008,0.2187,995.1684,0.162342,-385.897866,-385.890921,-385.889977,-385.929132,28.657,-1917.9065849291,-1930.4360571321,-1941.10496515,-1788.2713831461 +gdb_52146,O=CCNC1C2CC1O2,5.93805,0.6839,0.67784,1.4463,73.99,-0.235,-0.0306,0.2043,1635.5461,0.146225,-438.99784,-438.989337,-438.988392,-439.032489,30.881,-1695.361145588,-1706.023151007,-1716.098435511,-1573.970157047 +gdb_95355,OC1COC2COC2C1,2.57788,1.69603,1.44569,2.8945,70.59,-0.2453,0.0768,0.3222,984.9069,0.161183,-460.143825,-460.136256,-460.135312,-460.175716,30.074,-1798.8963655341,-1811.033017103,-1821.701925121,-1669.141309532 +gdb_103169,CC1CC(O)C1(C)CO,2.00978,1.42246,1.08527,2.6349,81.39,-0.2441,0.0646,0.3087,1256.7068,0.203817,-425.416743,-425.406248,-425.405304,-425.451552,39.637,-2106.1454797311,-2120.000878451,-2133.041770489,-1951.735595119 +gdb_49531,O=CN1C2CC1C21CC1,2.68071,1.61468,1.20197,3.8493,78.34,-0.2333,0.0157,0.249,1057.7571,0.147545,-401.875056,-401.867403,-401.866459,-401.90719,29.934,-1754.988933295,-1766.1849488731,-1776.260860886,-1632.2757832911 +gdb_34973,C#CC1C2OC3CC2C13,4.29716,1.37046,1.3092,1.8466,77.89,-0.2406,0.0449,0.2855,1002.493,0.137051,-384.60921,-384.602418,-384.601474,-384.640261,28.046,-1737.1149669391,-1747.9633425311,-1757.446258539,-1620.7158124931 +gdb_17673,CC1CC1(C)N1CC1,3.88859,1.36262,1.33209,1.0469,79.74,-0.2244,0.0845,0.309,1070.6883,0.18755,-329.083471,-329.074622,-329.073677,-329.116771,33.608,-1925.609885413,-1938.721058459,-1950.575958487,-1786.2696294361 +gdb_5651,c1coc2c1CC=C2,5.11034,2.13446,1.51967,1.0087,70.55,-0.1924,-0.0131,0.1794,781.2602,0.109825,-345.434932,-345.429249,-345.428305,-345.464462,22.957,-1531.9446242991,-1540.8226216311,-1548.527177133,-1437.0891088411 +gdb_103574,CN1C(=O)CC1(C)CO,2.49393,1.26066,1.10418,2.4474,76.25,-0.2412,0.0349,0.2761,1203.3978,0.168878,-440.31005,-440.299886,-440.298942,-440.345145,36.532,-1890.933110564,-1902.329929022,-1913.591833045,-1756.451029265 +gdb_86811,CC1CC(CC(C)=O)O1,4.09965,0.78653,0.74823,1.6949,79.4,-0.2374,-0.014,0.2233,1617.8831,0.179493,-424.24135,-424.23116,-424.230216,-424.278166,36.054,-1996.4274136081,-2008.6970970851,-2020.551997113,-1856.6479013311 +gdb_61056,CC1COC1C(O)C=O,2.93109,1.14659,0.88913,2.3739,72.3,-0.2542,-0.0378,0.2164,1304.5357,0.157173,-460.150065,-460.140604,-460.139659,-460.185382,33.768,-1802.8120216941,-1813.761426235,-1824.429706744,-1675.2068115261 +gdb_22349,CC1CC(=O)CC1=NO,2.36468,1.31531,0.94661,2.2933,75.43,-0.2449,-0.027,0.2179,1243.7681,0.145987,-439.083596,-439.074653,-439.073709,-439.117668,33.343,-1749.1738073921,-1759.5597088511,-1769.6356208641,-1627.420746158 +gdb_129050,N=C1C=CON=CC1=N,2.65504,1.69532,1.08806,2.0664,76.88,-0.2512,-0.0774,0.1737,1038.4318,0.101787,-432.804987,-432.797585,-432.796641,-432.837713,27.416,-1414.1542824,-1421.952336743,-1429.6562647361,-1317.93832743 +gdb_130286,C1C=Cc2c1onc2N,3.41676,1.58518,1.09157,3.1325,73.71,-0.2136,-0.0151,0.1985,1040.93,0.115008,-416.803966,-416.797014,-416.79607,-416.835072,27.664,-1562.117767055,-1571.087380701,-1579.384304699,-1458.507873538 +gdb_67422,OC12C3NC1CC23C#C,2.81318,1.52582,1.28307,1.136,77.55,-0.2137,0.041,0.2546,1016.7481,0.123896,-400.639484,-400.631789,-400.630845,-400.671296,30.668,-1607.508003061,-1616.900557773,-1625.790477776,-1497.963756931 +gdb_61182,CC(CC#C)C(N)C#N,3.46092,0.8352,0.77215,2.5008,82.03,-0.264,0.0219,0.2859,1501.1285,0.157611,-382.04842,-382.038073,-382.037128,-382.083856,37.482,-1851.5054650761,-1861.8995241521,-1872.567804661,-1724.1267856571 +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_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_100004,CCC(C)(O)C(C)C=O,2.49286,1.06191,0.94104,2.9234,82.07,-0.2434,-0.0168,0.2266,1399.247,0.201393,-425.444221,-425.43284,-425.431896,-425.480655,41.453,-2123.3881720331,-2136.687597779,-2149.728489817,-1969.997989546 +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_35344,N#CC1CC23CC(C2)C13,3.61556,1.37411,1.23234,4.1598,82.04,-0.255,0.0246,0.2796,1047.2218,0.149336,-364.708507,-364.701447,-364.700503,-364.739821,28.792,-1787.153789617,-1798.722545541,-1808.798457554,-1664.182105905 +gdb_98472,CCC1(CO1)C(=O)OC,2.48409,1.2991,0.99169,1.4776,72.54,-0.2629,-0.0035,0.2594,1265.9845,0.156611,-460.176702,-460.166742,-460.165798,-460.212184,34.947,-1819.5269789271,-1830.163256477,-1840.8321644951,-1692.025307744 +gdb_89999,CC1OC2(CCC2)C=C1,3.77857,1.15367,1.0735,1.196,85.63,-0.225,0.0175,0.2425,1238.1828,0.182649,-387.094977,-387.086533,-387.085589,-387.128073,33.133,-2041.252891514,-2054.618833214,-2066.473733242,-1899.395069429 +gdb_55922,CC(=O)NC1CC2CC12,4.08808,0.90133,0.83161,3.4225,81.21,-0.2391,0.0362,0.2752,1450.3728,0.17077,-403.156873,-403.147615,-403.146671,-403.193496,33.587,-1931.489017234,-1943.454986355,-1954.716890378,-1798.221793359 +gdb_120409,COCC1CC(=O)N1C,3.37848,0.94727,0.80085,4.0852,78.38,-0.2381,0.0402,0.2783,1464.1123,0.16938,-440.298977,-440.288889,-440.287945,-440.334879,34.812,-1883.9847034071,-1895.429212549,-1906.691116572,-1750.0090218711 +gdb_127154,CN(C)Cc1cn[nH]n1,4.31644,0.92328,0.86348,0.5713,78.11,-0.2134,-0.0053,0.2081,1393.9015,0.160885,-415.375073,-415.366215,-415.365271,-415.409817,31.9,-1758.932199851,-1770.25936481,-1780.928272828,-1630.503070366 +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_25042,N=C1NC=C(N=C1)C#N,5.71807,1.05236,0.88879,4.2075,80.54,-0.2333,-0.0795,0.1538,1194.4394,0.09237,-411.833415,-411.826341,-411.825397,-411.865195,26.499,-1420.064789671,-1427.180114222,-1434.29104621,-1329.888608826 +gdb_19376,OCC12NC1C1NC21,4.30382,1.64987,1.4714,2.3863,64.35,-0.2061,0.0599,0.266,879.656,0.130632,-379.795519,-379.788437,-379.787493,-379.826843,27.509,-1460.322629566,-1470.098592277,-1478.989139789,-1352.605689644 +gdb_19431,C1CC11OCC2OC12,4.10598,2.00436,1.67196,2.1625,64.68,-0.236,0.0869,0.3229,805.1406,0.130942,-383.703077,-383.696579,-383.695635,-383.733575,25.678,-1563.1895524271,-1573.332607903,-1582.223155415,-1455.314480237 +gdb_55344,NC(=O)C1CCC1C=O,1.98289,1.74281,1.05695,3.0124,72.58,-0.2443,-0.0409,0.2034,1140.4438,0.147403,-439.118223,-439.109437,-439.108492,-439.152534,32.319,-1770.902561535,-1781.386981907,-1791.462266411,-1649.2994749521 +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_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_34653,C1CC=CC(=CC1)C#N,3.31091,1.16058,0.89356,5.2259,88.16,-0.2369,-0.0583,0.1786,1280.8915,0.149952,-364.849569,-364.841473,-364.840529,-364.882891,30.594,-1875.671464175,-1886.5901207751,-1896.666032788,-1753.959818535 +gdb_76750,CC1C(C)C2(C)COC12,2.18014,1.59053,1.30767,1.7958,84.79,-0.237,0.0737,0.3108,1148.5464,0.204904,-388.268612,-388.259099,-388.258155,-388.302637,36.473,-2149.8677968151,-2164.3400368821,-2177.38092892,-1995.2219688191 +gdb_106911,CCC12OC1C(=O)C=C2,4.27458,1.12803,1.00054,3.7504,74.16,-0.2424,-0.0704,0.1719,1201.7588,0.135114,-421.832577,-421.824408,-421.823464,-421.865503,30.707,-1740.6039169791,-1750.587585169,-1760.070501177,-1625.125318236 +gdb_30512,CN=C1OC=CN=C1N,2.64365,1.65531,1.02457,0.4701,79.77,-0.1987,-0.0346,0.1641,1118.4779,0.124869,-434.098948,-434.090368,-434.089424,-434.132452,31.242,-1598.2748356351,-1607.110789864,-1616.000709867,-1489.176120895 +gdb_126006,CC1CNC2=C1C=NO2,3.08067,1.56348,1.08645,4.1925,74.72,-0.2034,0.011,0.2145,1084.5391,0.138582,-417.997113,-417.98969,-417.988746,-418.029049,28.646,-1682.9766279641,-1693.4277903591,-1702.910706367,-1566.516605145 +gdb_92363,CC1CC2CCC1(C)C2,2.06751,1.78715,1.42632,0.0816,90.75,-0.2769,0.0746,0.3515,1114.4926,0.231964,-352.393708,-352.385154,-352.38421,-352.42608,35.556,-2364.699895528,-2381.5516497231,-2395.778533771,-2195.9018570551 +gdb_20658,Cc1cnc(nn1)N,5.87996,1.6095,1.27436,2.1519,68.57,-0.2229,-0.0566,0.1662,916.1326,0.108384,-374.932694,-374.925435,-374.924491,-374.964392,26.607,-1385.8686867161,-1393.755847337,-1401.460402839,-1291.397206766 +gdb_91142,CC1=NC2CC(O)C2O1,3.00798,1.45343,1.19495,1.1241,71.88,-0.2485,0.0159,0.2644,1080.6972,0.148259,-439.096821,-439.088757,-439.087813,-439.129678,30.76,-1757.472613917,-1768.410095787,-1778.4860078,-1634.957129248 +gdb_71740,CC12CC3C4C3C1CC24,2.75215,2.159,1.63956,0.0665,84.01,-0.2527,0.0954,0.3481,916.6524,0.186272,-349.950599,-349.943983,-349.943039,-349.980938,29.277,-2087.3302498751,-2101.8439055361,-2113.698805564,-1943.998409149 +gdb_104438,CC1(CO)CCCOC1,2.85971,1.17622,1.06144,2.5407,81.21,-0.2402,0.0701,0.3103,1260.8525,0.206502,-425.434666,-425.425265,-425.424321,-425.468178,36.547,-2117.3923235381,-2131.9342171041,-2144.975109142,-1962.1685597531 +gdb_26560,c1c[nH]c(c(c1=O)O)N,2.37773,1.8801,1.05282,5.7398,73.54,-0.1955,-0.0133,0.1822,1055.9721,0.115173,-454.010701,-454.002974,-454.002029,-454.042563,30.049,-1555.169987407,-1563.652654069,-1571.948950558,-1451.778467022 +gdb_77886,CN1C2C(O)C2(N)C1=O,2.18148,1.69639,1.31903,5.4507,70.43,-0.2127,0.013,0.2256,1040.1965,0.134784,-455.115177,-455.106074,-455.10513,-455.148563,33.622,-1620.3869977771,-1629.783317543,-1639.266233551,-1504.580839336 +gdb_103095,CCC1(C)C(C)C1C#C,1.78552,1.46191,1.11107,0.8382,92.75,-0.2349,0.0515,0.2864,1291.0667,0.202825,-351.12477,-351.113959,-351.113015,-351.160002,40.57,-2196.2815000001,-2209.9398608941,-2222.980752932,-2042.6490990391 +gdb_70885,CC12CC3(O)CN1C23C,2.46449,1.6109,1.384,1.8562,79.45,-0.2198,0.0706,0.2904,1059.4369,0.169143,-403.096859,-403.087739,-403.086794,-403.129997,34.867,-1893.8296921081,-1905.882257471,-1917.143533985,-1758.375599368 +gdb_62961,CC1(O)C2CC2C11CO1,2.092,1.8754,1.42202,2.9273,75.16,-0.2496,0.0687,0.3183,1018.3563,0.157143,-422.966689,-422.958128,-422.957184,-422.999199,33.705,-1824.417784073,-1835.932574223,-1846.601482241,-1695.3071798141 +gdb_107559,CCC12OC1CC=C2C,2.123,1.61482,1.20791,1.785,83.5,-0.2313,0.0138,0.2451,1161.6453,0.181477,-387.096844,-387.087725,-387.086781,-387.130378,34.771,-2042.424450817,-2055.366823942,-2067.22172397,-1900.841477674 +gdb_130818,c1cn[nH]c1C(=O)C=O,3.22542,1.38773,0.97027,0.2403,69.27,-0.2677,-0.114,0.1536,1102.9006,0.090447,-452.784603,-452.77725,-452.776306,-452.81701,26.242,-1413.6340774391,-1420.574326979,-1427.685258967,-1323.955511231 +gdb_105674,CCC1(OCC1O)C=O,1.95337,1.46716,1.29332,1.0689,71.54,-0.2445,-0.0312,0.2133,1128.714,0.156309,-460.149365,-460.139577,-460.138633,-460.184307,35.046,-1802.3727653941,-1813.116974492,-1823.7858825101,-1674.5322393511 +gdb_20095,C1CC1C12CC1CO2,4.33142,1.65563,1.48012,1.5101,72.28,-0.2239,0.0785,0.3024,916.5813,0.154275,-347.746061,-347.738921,-347.737977,-347.777515,27.902,-1726.495632132,-1738.0135598271,-1748.090099349,-1606.1055204461 +gdb_18431,O=CN1C2CC(=O)C12,5.24217,1.41519,1.19815,4.1348,61.4,-0.2528,-0.035,0.2177,941.9238,0.094277,-398.579879,-398.573009,-398.572065,-398.611347,24.801,-1337.620147215,-1344.8634836021,-1351.975043099,-1250.1020944941 +gdb_80822,CC12CC(CC1=O)C2O,2.02244,1.80304,1.62339,4.1484,75.04,-0.2285,-0.0004,0.2281,990.9545,0.159174,-423.042539,-423.034188,-423.033244,-423.075005,32.618,-1872.014341723,-1883.660908763,-1894.3298167811,-1742.876127068 +gdb_45383,N=C1OC2CCC12C#N,2.23577,1.79244,1.26015,4.742,71.25,-0.2844,-0.0076,0.2768,1006.6955,0.113598,-416.802112,-416.794613,-416.793669,-416.834332,28.113,-1560.9543653691,-1569.580731592,-1577.87765559,-1458.043516878 +gdb_78281,CN1C2C3C(O)C3C12C,2.39077,1.64449,1.26883,1.6086,80.42,-0.2114,0.0615,0.2728,1088.588,0.168297,-403.03868,-403.029264,-403.02832,-403.073057,35.299,-1857.321845997,-1869.1886686961,-1880.450572719,-1722.645236908 +gdb_16552,C1C2CCOC1C=C2,2.96062,2.67153,2.18992,1.4422,70.49,-0.2396,0.0066,0.2462,739.0662,0.158052,-347.811699,-347.805762,-347.804818,-347.841255,25.261,-1767.684067874,-1779.9568888961,-1790.033428418,-1646.102944106 +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_49393,O=CC1C2C3N1C2C3=O,5.07867,1.16074,1.07223,3.1384,67.05,-0.262,-0.059,0.2031,1069.4469,0.099681,-436.592752,-436.585627,-436.584683,-436.624937,26.228,-1441.8500196241,-1449.8225214691,-1457.526449462,-1345.654772451 +gdb_19063,CN1C2C1C1CC2C1,4.97686,1.71386,1.69365,1.1079,75.64,-0.2127,0.0977,0.3104,867.0728,0.168034,-327.868841,-327.862434,-327.86149,-327.89888,26.931,-1791.270248657,-1804.136693193,-1814.80622872,-1663.254647603 +gdb_121979,CC(CCCO)NC=O,2.37597,0.74061,0.60831,4.7388,80.65,-0.2475,0.0343,0.2818,1859.8999,0.192165,-441.512686,-441.501449,-441.500505,-441.551264,38.855,-2017.746404374,-2030.247011163,-2042.694907196,-1872.0789751501 +gdb_98456,C1C(CO1)(C(=O)CO)O,3.33875,1.08841,0.93789,2.9535,65.03,-0.2684,-0.0403,0.2281,1247.0574,0.132862,-496.078084,-496.068689,-496.067745,-496.114147,33.247,-1621.3100635161,-1630.523150654,-1640.006066662,-1507.2879131621 +gdb_97065,CN=C1OCC(C)C1C,3.1913,1.13506,0.92852,2.6122,85.4,-0.2388,0.034,0.2728,1357.9947,0.193913,-404.377645,-404.367686,-404.366742,-404.412895,36.226,-2069.682814268,-2082.986005068,-2095.433901101,-1922.183058764 +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_104917,CNC1(CC1(C)N)C#N,2.03996,1.54669,1.04769,5.7236,81.04,-0.2293,0.0373,0.2665,1221.5507,0.169485,-399.310424,-399.300148,-399.299203,-399.34515,38.071,-1866.968541854,-1878.295079304,-1889.556355818,-1732.15074324 +gdb_76690,OC1C(O)C1CN1CC1,3.19918,1.02304,0.93079,2.3366,75.57,-0.2239,0.0502,0.2741,1329.9477,0.170228,-440.21652,-440.207353,-440.206408,-440.250714,34.602,-1832.2421937941,-1844.264638725,-1855.525915239,-1697.1947268861 +gdb_54932,CC(=O)C1CC(C1)C=O,3.84247,0.90452,0.80855,0.2109,76.96,-0.2472,-0.0253,0.2219,1429.6753,0.156694,-423.048699,-423.039097,-423.038152,-423.084919,33.532,-1875.8797971631,-1886.7413504441,-1897.409630953,-1749.0972512941 +gdb_105836,CCC12C(C)C1OC2=O,2.08453,1.54429,1.21314,4.0837,75.32,-0.2696,0.0038,0.2734,1145.6653,0.157836,-423.035582,-423.026474,-423.02553,-423.069697,33.407,-1867.64876161,-1878.8203043371,-1889.489212355,-1739.5453092961 +gdb_74963,CC1=CC2COC1(C)O2,2.4113,1.91677,1.47513,1.4668,75.59,-0.2345,0.0118,0.2464,985.2841,0.159118,-423.034499,-423.026475,-423.025531,-423.066501,31.765,-1866.9691693631,-1878.8209318461,-1889.489839864,-1737.5397905321 +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_50360,O=CC1CC2CCC2O1,2.45076,1.65885,1.46082,3.0589,74.27,-0.24,-0.0245,0.2155,1001.3239,0.160046,-423.02885,-423.02105,-423.020106,-423.061429,29.899,-1863.424371022,-1875.4166955211,-1886.085603539,-1734.3570648841 +gdb_41060,C1OC23CC4C5C2N5C134,3.27485,2.20717,1.91553,2.1206,69.3,-0.2257,0.0435,0.2692,775.9921,0.126324,-400.592739,-400.587026,-400.586082,-400.622383,24.656,-1578.1750948561,-1588.811372406,-1597.701292409,-1467.2704092141 +gdb_28433,Cc1ccc(cc1C)N,2.97542,1.29881,0.91516,1.3335,92.63,-0.1904,0.0138,0.2043,1297.9813,0.171994,-366.095006,-366.085993,-366.085049,-366.128079,35.023,-2029.3427706941,-2041.463107029,-2052.725011052,-1894.1039135411 +gdb_146,O=CC1CN1,12.11336,4.15999,3.92501,2.03,40.19,-0.2639,-0.0381,0.2258,363.3567,0.079887,-247.184334,-247.179519,-247.178575,-247.211988,16.144,-937.632105417,-943.498059549,-948.832513558,-875.358112257 +gdb_81119,OC1C2NC1(C=C2)C#C,2.63778,1.71758,1.27475,1.8714,76.34,-0.2342,-0.0038,0.2304,993.8177,0.124553,-400.662235,-400.654819,-400.653875,-400.693749,30.262,-1621.78446032,-1631.352090043,-1640.242010046,-1512.0532165081 +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_45619,O=C1CC=C(C1)C1CO1,4.0196,1.0002,0.85466,3.0931,76.26,-0.2447,-0.0199,0.2248,1319.1457,0.135244,-421.835808,-421.827764,-421.82682,-421.869268,29.842,-1742.6313985581,-1752.693505373,-1762.176421381,-1627.487889621 +gdb_47781,O=C1OCCCC1C#C,2.09993,1.71172,1.19001,4.3788,73.91,-0.2565,-0.0007,0.2558,1080.1337,0.136295,-421.832767,-421.824488,-421.823544,-421.865952,30.981,-1740.723143689,-1750.637785889,-1760.120701897,-1625.407069777 +gdb_44680,O=C1CC2C=CCCN12,2.76247,1.66651,1.24155,3.5396,78.05,-0.2372,0.0084,0.2456,1031.5055,0.150501,-401.986754,-401.979415,-401.978471,-402.01869,28.741,-1825.0804335771,-1836.4734869811,-1846.549398994,-1702.2430367911 +gdb_82621,CC1C2CC3C(C2)C13O,2.26607,1.99013,1.49658,1.3262,80.17,-0.2372,0.0734,0.3106,992.9667,0.184881,-387.103193,-387.095511,-387.094567,-387.134619,32.131,-2046.408505458,-2060.2526090161,-2072.107509044,-1903.5027433431 +gdb_14986,CCC1COCC=C1,4.4164,1.33836,1.09765,1.2406,77.2,-0.2419,0.022,0.2639,1128.2815,0.178134,-349.013362,-349.005286,-349.004341,-349.045895,30.522,-1893.886795427,-1906.5944801861,-1917.856384209,-1760.80280418 +gdb_14441,CC12OC3CCC1C23,4.13738,2.06999,1.80557,1.554,70.56,-0.2189,0.0901,0.309,808.6109,0.155317,-347.783392,-347.776729,-347.775785,-347.813755,26.961,-1749.921170611,-1761.738420099,-1771.814959621,-1628.846446606 +gdb_22429,ON=C1CC2CC(C1)O2,3.64063,1.24925,1.10175,1.4225,74.15,-0.2398,0.0075,0.2473,1118.7771,0.149112,-439.04001,-439.032537,-439.031592,-439.072026,29.847,-1721.823200118,-1733.1315398071,-1743.206824311,-1598.77998038 +gdb_102471,CCC(OC)C(=N)OC,2.42425,1.09487,0.81841,2.9229,81.02,-0.248,0.0216,0.2697,1492.5217,0.191338,-441.478608,-441.467449,-441.466504,-441.515802,38.856,-1996.3621526721,-2008.911705163,-2021.358973687,-1849.826250992 +gdb_66403,NC12C(OC1=N)C2C#N,2.35101,1.56702,1.30045,4.48,68.14,-0.2688,-0.014,0.2548,1007.3202,0.101155,-432.836367,-432.828471,-432.827526,-432.868864,29.381,-1433.84551482,-1441.333579717,-1449.036880201,-1337.485860289 +gdb_67368,OC12C3OC1C3OC2=N,3.05716,1.95745,1.37247,2.1124,62.23,-0.2544,-0.0035,0.2509,878.3333,0.101172,-473.756846,-473.750298,-473.749354,-473.787544,26.484,-1408.1446287071,-1416.478575736,-1424.182503729,-1310.7602519791 +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_83199,OC1C2NCC(=O)OC12,3.03141,1.45349,1.26599,5.2401,64.74,-0.2362,0.0049,0.2411,1010.0478,0.125738,-475.017017,-475.009612,-475.008668,-475.049139,28.68,-1571.0616528321,-1580.6349301361,-1589.524850139,-1461.199887148 +gdb_60263,CC(C)OC1CCC=C1,3.72058,0.8658,0.80126,0.9579,88.93,-0.2384,0.0242,0.2626,1567.3559,0.204933,-388.304695,-388.294852,-388.293908,-388.340284,36.589,-2172.510204062,-2186.775366159,-2199.816258197,-2018.845800142 +gdb_67823,OC12C=CC3OC1CC23,2.63407,2.3028,1.63054,0.8906,71.27,-0.2324,0.0029,0.2353,850.9606,0.137654,-421.795418,-421.78889,-421.787946,-421.825733,27.953,-1717.286310048,-1728.2997205071,-1737.782636515,-1600.1692853061 +gdb_59715,CC(O)C1CCC2OC12,3.05939,1.21422,0.97619,3.0254,77.58,-0.254,0.0705,0.3245,1262.7941,0.182602,-424.224327,-424.215464,-424.214519,-424.25781,34.184,-1985.7453279011,-1998.847715821,-2010.70198834,-1843.874328127 +gdb_96607,CN=C(C#N)N(C)C=O,2.6104,1.22847,0.8441,3.09,78.3,-0.2689,-0.0673,0.2016,1308.5721,0.122615,-434.100288,-434.090554,-434.089609,-434.135286,33.189,-1599.115697695,-1607.227506538,-1616.116799032,-1490.954481401 +gdb_22822,CC1OCC=CC1=NO,2.71654,1.35642,1.05066,1.4164,79.86,-0.2298,-0.0352,0.1945,1168.5442,0.147498,-439.053444,-439.044923,-439.043979,-439.086425,32.481,-1730.2531560241,-1740.9038662811,-1750.979778294,-1607.8154824711 +gdb_63234,CC1(O)C=CCC2CC12,2.4694,1.59078,1.30694,1.6873,83.25,-0.2406,0.0163,0.2568,1087.2483,0.183166,-387.096639,-387.088108,-387.087164,-387.129124,34.45,-2042.295811472,-2055.607159889,-2067.462059917,-1900.054581388 +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_79722,CC1N2C3CC3C2C1=O,2.45391,1.8277,1.44456,1.9597,74.73,-0.2301,-0.0278,0.2024,973.5742,0.147405,-401.889307,-401.881531,-401.880587,-401.921471,30.182,-1763.931564054,-1775.0503960251,-1785.126308038,-1641.23723932 +gdb_62386,CC1(C#C)C2CC1OC2,2.51671,1.80642,1.33961,1.7849,80.78,-0.2362,0.0426,0.2788,1014.3506,0.159126,-385.830806,-385.82272,-385.821776,-385.862888,32.462,-1875.8258313891,-1887.6393158231,-1898.308223841,-1746.7026769501 +gdb_10306,CN(C)C(CO)C#N,2.32669,1.93804,1.25463,4.7357,69.03,-0.2497,0.022,0.2716,1013.7067,0.152666,-381.108212,-381.099011,-381.098067,-381.142312,32.682,-1656.197681389,-1666.4210580171,-1676.497597539,-1536.851744679 +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_102652,CCC(CC1CC1)OC,2.75869,0.87126,0.74203,0.9186,89.73,-0.2405,0.0843,0.3247,1676.6089,0.227019,-389.473986,-389.462885,-389.461941,-389.51123,39.945,-2278.3992102671,-2293.6520715301,-2307.878955578,-2112.4023719701 +gdb_9927,CC1C(C)C1(N)C#N,2.98516,1.52179,1.39224,3.4622,73.72,-0.2659,0.0317,0.2975,1004.9472,0.153128,-343.989904,-343.980743,-343.979798,-344.023168,33.238,-1718.6341993801,-1728.8833038771,-1738.95921589,-1599.0196888181 +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_129336,N=C1[N-]N=C(NC=[NH2+])O1,6.94915,0.8444,0.75845,11.8935,102.94,-0.1549,-0.0728,0.0821,1411.1392,0.101063,-466.135691,-466.127441,-466.126497,-466.169037,30.005,-1324.123056134,-1331.387727827,-1339.09165582,-1227.679942906 +gdb_62394,NC1(C#N)C2CC1OC2,2.57226,1.82734,1.36539,3.7719,71.95,-0.2552,0.0196,0.2747,963.027,0.138064,-417.985579,-417.978038,-417.977093,-418.017238,29.871,-1675.738939158,-1686.1160554911,-1695.59834399,-1559.105096346 +gdb_20510,CC#Cc1cnon1,9.40272,0.99937,0.90849,4.4589,68.4,-0.2636,-0.0566,0.207,1199.9493,0.083195,-377.459763,-377.452443,-377.451499,-377.494581,24.511,-1250.31795759,-1256.3903621831,-1262.908925675,-1171.535457658 +gdb_42597,O=C1C2C3C4C1C2CN34,4.01513,1.6951,1.60615,2.0956,70.84,-0.244,-0.0013,0.2427,851.8476,0.128085,-400.737499,-400.73179,-400.730845,-400.767452,24.229,-1669.0132976961,-1679.6520852821,-1688.541377776,-1558.302512335 +gdb_44770,N=C1OC2CC11CCC21,2.44713,2.14585,1.59067,2.6843,77.47,-0.2465,0.0231,0.2696,906.4472,0.150076,-401.869359,-401.862758,-401.861814,-401.899947,28.023,-1751.414014522,-1763.270169568,-1773.346081581,-1627.730735604 +gdb_29224,c1c(c(nc(=O)o1)N)N,3.22332,1.44753,1.0035,7.4553,68.89,-0.2304,-0.0417,0.1887,1090.2564,0.102621,-470.067812,-470.059993,-470.059049,-470.100091,29.676,-1442.4034825621,-1449.9392381431,-1457.6431661361,-1345.651007397 +gdb_93357,CC1CCC(=O)N2CC12,2.82311,1.48199,1.12623,4.0572,78.89,-0.2386,0.0054,0.244,1128.4851,0.172681,-403.168611,-403.160441,-403.159497,-403.201229,31.86,-1938.8547178761,-1951.5034167891,-1962.765320812,-1803.0743204561 +gdb_74940,CC1=CC2OC3CC1C23,3.14747,1.68746,1.36641,2.0376,79.56,-0.227,0.0083,0.2353,995.4377,0.161159,-385.872101,-385.865018,-385.864073,-385.903302,29.004,-1901.738815544,-1914.1816915051,-1924.849972014,-1772.062825676 +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_87666,CC1NC11CC(=O)C=C1,3.55709,1.12832,0.9693,4.0649,82.21,-0.2358,-0.05,0.1858,1238.9469,0.147862,-401.965643,-401.957451,-401.956507,-401.998591,31.363,-1811.833091078,-1822.6908793051,-1832.766791318,-1689.6307334 +gdb_4507,Cc1c(nc(o1)C)O,3.52196,1.83346,1.22415,0.8878,65.35,-0.2017,0.0122,0.2139,963.174,0.118049,-399.852473,-399.844332,-399.843388,-399.885125,28.775,-1508.332715647,-1516.555593583,-1524.85314509,-1408.18667181 +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_92362,CC1CC2CC1(O)CO2,2.40555,1.81275,1.35444,1.0328,76.64,-0.2414,0.0633,0.3047,1031.0113,0.184087,-424.240197,-424.23211,-424.231166,-424.272138,33.023,-1995.7038957311,-2009.2932306351,-2021.148130663,-1852.8652770791 +gdb_41008,C1CC23C1OC1C2NC31,3.10466,1.97807,1.48588,0.2425,75.46,-0.2343,0.0665,0.3009,903.5604,0.150374,-401.837219,-401.831016,-401.830072,-401.86742,26.759,-1731.2458752621,-1743.35177889,-1753.427690903,-1607.319750361 +gdb_119549,COCC12CC1OC2=N,2.77751,1.33651,1.02304,1.7465,73.53,-0.2538,0.0153,0.2691,1180.3998,0.14664,-439.038858,-439.030099,-439.029155,-439.073087,31.874,-1721.1003097501,-1731.601672865,-1741.677584878,-1599.4457674291 +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_27860,c1(nc(oc(=O)n1)N)N,2.08692,2.01256,1.02453,6.1166,65.25,-0.248,-0.0175,0.2305,1058.0592,0.090157,-486.166465,-486.158038,-486.157094,-486.199976,29.836,-1355.704956595,-1361.970006451,-1369.080938439,-1266.102946485 +gdb_8213,OC12CC1(O)CCC2,2.8321,2.30018,1.65318,2.2767,66.8,-0.2315,0.0654,0.297,843.1153,0.154112,-384.937,-384.929434,-384.92849,-384.968063,30.41,-1709.6357203201,-1720.885701672,-1730.962241194,-1588.744228943 +gdb_84039,OC1C2CCCOCC12,2.59577,1.42233,1.14904,1.1873,78.08,-0.2357,0.0691,0.3048,1146.5421,0.184905,-424.209159,-424.20102,-424.200076,-424.241504,32.628,-1976.2272713891,-1989.7839758251,-2001.6388758531,-1833.642166373 +gdb_93086,CC1CC=CCC(C)=C1,2.21019,1.44325,1.04221,0.2693,93.97,-0.2271,0.0274,0.2545,1283.4854,0.206413,-351.173678,-351.16422,-351.163276,-351.208196,36.21,-2226.971710172,-2241.4790907431,-2254.519982781,-2072.891267785 +gdb_52030,O=CCOC(C=O)C#C,2.91215,0.81475,0.66262,1.7193,69.51,-0.2637,-0.0503,0.2134,1585.7462,0.106454,-457.716128,-457.706001,-457.705056,-457.753305,33.247,-1531.1978885891,-1538.17516116,-1546.471457649,-1431.501768705 +gdb_11837,OC1CC2(CO2)C1O,3.40134,1.92554,1.5528,2.7985,60.46,-0.2582,0.0527,0.3109,846.641,0.129628,-420.834001,-420.826542,-420.825598,-420.865804,28.504,-1508.6696879801,-1518.209079798,-1527.09962731,-1401.3574913631 +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_45622,O=C1CC=C(N1)C1CO1,3.85176,1.09852,0.9114,3.8709,72.91,-0.2185,-0.011,0.2075,1240.2387,0.124673,-437.908978,-437.901204,-437.90026,-437.94171,29.202,-1639.942060744,-1649.284414736,-1658.174334739,-1530.719099222 +gdb_130114,c1(nnc2n1nno2)N,3.64673,1.78806,1.20205,4.0888,58.62,-0.245,-0.0834,0.1616,898.2361,0.067279,-480.963539,-480.957105,-480.956161,-480.994355,24.087,-1067.834575336,-1073.572517632,-1079.49745761,-989.552200077 +gdb_22225,CC(OC=O)C(C)=NO,2.28739,0.9948,0.83734,3.7597,73.3,-0.2618,-0.009,0.2528,1428.0138,0.143472,-476.210033,-476.199506,-476.198561,-476.246897,36.098,-1691.8383100621,-1701.229609756,-1711.30489426,-1571.5812302841 +gdb_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_130584,O=C1C=C(ON=N1)C#N,2.02698,0.92836,0.66578,3.8078,60.8,-0.2923,-0.0954,0.1969,1511.5929,0.04774,-467.66848,-467.65775,-467.656806,-467.710202,30.834,-1192.504298402,-1194.6591643081,-1199.9911082811,-1128.419314268 +gdb_123476,C(C1CO1)N1N=CN=N1,5.13649,0.96234,0.92751,4.0791,67.08,-0.2838,-0.0259,0.2579,1251.1553,0.114186,-450.079623,-450.072162,-450.071218,-450.113183,26.154,-1437.544052866,-1446.193009413,-1454.489933411,-1334.857852597 +gdb_86411,OC1CC(O)C2(CO2)C1,2.76993,1.33606,1.0231,1.9662,70.74,-0.2527,0.0606,0.3133,1177.3397,0.159109,-460.148573,-460.140079,-460.139135,-460.18178,33.08,-1801.8757782661,-1813.43198401,-1824.100892028,-1672.946524108 +gdb_115807,COC1CCC2(O)CC12,3.76346,1.06391,0.94476,1.5349,78.79,-0.2437,0.0818,0.3255,1309.7392,0.182378,-424.213091,-424.204105,-424.20316,-424.246591,34.629,-1978.6946367771,-1991.7198410901,-2003.5741136091,-1836.8343046561 +gdb_99292,CCC(=O)OCC1CC1,4.08319,0.79472,0.74144,1.6145,79.57,-0.2663,0.02,0.2863,1634.3948,0.181099,-424.257022,-424.246952,-424.246008,-424.293781,35.644,-2006.2617346561,-2018.6067192131,-2030.461619241,-1866.4464543661 +gdb_112517,CCC1NC(C#N)C1O,3.20249,0.99842,0.8877,4.671,76.76,-0.2578,0.0118,0.2697,1367.2878,0.158985,-419.196593,-419.187098,-419.186154,-419.231547,34.431,-1807.80950337,-1818.737572605,-1829.406480623,-1679.872340941 +gdb_125797,Cc1c2c(cn[nH]2)on1,3.49849,1.6221,1.11596,3.2878,69.62,-0.2485,-0.0316,0.2169,1010.7588,0.103625,-432.852499,-432.845603,-432.844659,-432.883785,26.176,-1443.9684900081,-1452.084063905,-1459.787991898,-1346.848922078 +gdb_100856,CC(CO)C(C=O)C=O,1.99308,1.15311,0.77821,3.0833,74.13,-0.2549,-0.0592,0.1956,1434.6334,0.154595,-460.169321,-460.158522,-460.157578,-460.206404,36.724,-1814.8953349981,-1825.005132497,-1835.674040515,-1688.3983057241 +gdb_60910,CC(C=O)C1=CCCC1,2.89787,0.97673,0.90378,2.8252,86.39,-0.2283,-0.0234,0.2049,1414.2458,0.181836,-387.120587,-387.111056,-387.110111,-387.155935,34.498,-2057.3233970041,-2070.007236421,-2081.86150894,-1916.878725187 +gdb_32436,CNc1c[nH]c(c1N)O,3.18782,1.19724,0.88163,1.2028,76.8,-0.1677,0.0548,0.2225,1291.6296,0.148068,-435.274797,-435.26508,-435.264136,-435.30895,35.827,-1708.279045862,-1718.178627846,-1728.254539859,-1586.216622691 +gdb_84056,OC1C=C(C#C)C2NC12,3.57353,1.21225,1.01117,2.4251,79.91,-0.2324,-0.0336,0.1989,1158.163,0.124736,-400.692552,-400.68478,-400.683836,-400.724753,30.523,-1640.808650673,-1650.1528871921,-1659.042807195,-1531.508505544 +gdb_15621,CCC1=C(COC1)C,2.79121,1.69879,1.15268,1.9544,78.79,-0.2192,0.0273,0.2465,1099.4387,0.176343,-349.021623,-349.012626,-349.011682,-349.055662,32.045,-1899.070647276,-1911.2003962461,-1922.462927778,-1766.931684583 +gdb_81963,CC1C2CC2C(O)C1C,2.26974,1.61729,1.18339,1.4564,84.05,-0.2515,0.0643,0.3157,1158.0639,0.206479,-388.289593,-388.280335,-388.27939,-388.323014,36.504,-2163.0335631441,-2177.6658180061,-2190.706082535,-2008.0087197121 +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_20770,CC1=NOC=CC1=N,3.32265,2.32517,1.37945,2.3238,68.65,-0.2387,-0.0471,0.1915,845.4922,0.107893,-378.707023,-378.700189,-378.699244,-378.73798,25.791,-1405.133213016,-1413.287692471,-1420.991620464,-1310.556939063 +gdb_59293,CC(O)C1N=COC1=O,2.65585,1.52074,1.22712,1.1,64.5,-0.2751,-0.0322,0.2429,1041.352,0.123931,-475.068106,-475.059833,-475.058889,-475.101262,30.429,-1603.1204601331,-1612.149059625,-1621.038979628,-1493.9075387551 +gdb_1450,CNC(=O)NC=O,8.178,1.49631,1.28869,6.333,53.67,-0.2511,-0.0073,0.2438,884.9329,0.101046,-377.82658,-377.818602,-377.817658,-377.859713,26.01,-1247.328504714,-1253.875306111,-1260.987493117,-1162.988785078 +gdb_119577,COCC12CC1CC2O,2.92445,1.09821,0.93307,2.4762,79.96,-0.248,0.073,0.3209,1350.9994,0.181442,-424.182657,-424.173144,-424.172199,-424.217544,35.033,-1959.5970278711,-1972.2915349411,-1984.14580746,-1818.6070507331 +gdb_14868,OCC1CCN1C=O,2.74696,1.73691,1.12666,5.0297,66.85,-0.2355,0.031,0.2665,1037.2984,0.14197,-401.00235,-400.993866,-400.992921,-401.036166,29.383,-1602.039262126,-1611.824009963,-1621.306925971,-1489.2526769931 +gdb_97848,OCC#CC1CCC1O,2.87119,0.82412,0.76681,2.4112,80.87,-0.2496,0.0229,0.2725,1573.5087,0.158233,-422.977349,-422.967603,-422.966659,-423.013842,34.963,-1831.1070300131,-1841.8782219981,-1852.547130016,-1704.495794101 +gdb_69341,CC12CC(O)(C#N)C1O2,3.30106,1.26734,1.10104,4.6506,69.76,-0.2723,0.0063,0.2785,1119.4218,0.121792,-437.857815,-437.849168,-437.848224,-437.890854,32.295,-1607.8368177771,-1616.631356412,-1625.5212764151,-1498.806501518 +gdb_59736,CC(C)C1CCOC1=O,2.52865,1.34239,0.92645,4.0679,78.31,-0.2605,0.014,0.2745,1295.5766,0.182791,-424.286494,-424.277318,-424.276374,-424.320529,34.392,-2024.7556799041,-2037.6616575071,-2049.516557535,-1883.2310650981 +gdb_90588,OC1CN2C1=CCC2=O,3.3757,1.33732,1.03086,2.4123,72.63,-0.2185,-0.0105,0.208,1117.5869,0.124919,-437.891384,-437.883665,-437.88272,-437.923856,29.192,-1628.9016673981,-1638.2785343851,-1647.167826879,-1519.5155535361 +gdb_66054,OC1(COC1C#N)C#C,2.61895,1.3101,1.14499,4.5496,68.52,-0.2849,-0.0177,0.2672,1090.6144,0.098257,-436.626136,-436.617365,-436.616421,-436.660161,31.393,-1462.79878008,-1469.738402111,-1477.442330104,-1367.7581494671 +gdb_7196,CCCC(CCC)O,5.58597,0.71523,0.6659,1.2801,82.81,-0.2601,0.0724,0.3325,1805.1952,0.22136,-351.421654,-351.410832,-351.409888,-351.457895,38.569,-2149.408460227,-2163.9472162481,-2177.5817318,-1991.909348808 +gdb_10874,CN1C2CC1(C)C2=O,2.39643,2.2531,2.05957,2.0304,69.93,-0.2414,0.0073,0.2486,823.6131,0.140842,-363.81354,-363.805696,-363.804752,-363.845276,29.443,-1620.235140599,-1630.4221217051,-1639.905665222,-1506.399360418 +gdb_111637,COC1C2CC=CC12O,2.13578,1.66883,1.33121,1.0041,76.63,-0.2194,0.0157,0.2351,1071.1004,0.158569,-423.003082,-422.994513,-422.993568,-423.036027,32.934,-1847.2547191101,-1858.7644891881,-1869.432769697,-1718.4170812661 +gdb_61462,CC(OC(N)=O)C1CN1,2.72788,1.10859,0.91778,2.1283,71.9,-0.2436,0.05,0.2936,1319.9422,0.158934,-456.364812,-456.355123,-456.354178,-456.400047,35.073,-1776.692587078,-1787.498292058,-1798.166572567,-1648.675731006 +gdb_60605,CC(C1CC1[NH3+])C([O-])=O,2.35148,1.35983,1.06794,6.3139,74.97,-0.2404,0.0356,0.276,1205.2977,0.171608,-440.309191,-440.300119,-440.299175,-440.342905,34.595,-1890.3940803331,-1902.4761386191,-1913.738042642,-1755.045409105 +gdb_51220,O=CCC12CC3CC1C23,4.09223,1.01869,0.99719,2.9046,79.71,-0.2388,-0.0199,0.2188,1250.9371,0.159165,-385.848587,-385.840698,-385.839754,-385.881842,30.257,-1886.9835689181,-1898.920672625,-1909.589580643,-1758.5964825361 +gdb_13823,CC(=O)C1=CCCC1,4.2561,1.43826,1.10932,3.0101,75.74,-0.2382,-0.0437,0.1945,1077.5634,0.153739,-347.847185,-347.839074,-347.83813,-347.880168,29.513,-1789.9518522481,-1800.860468704,-1810.937008226,-1670.521201823 +gdb_122201,CC1(COC1)CCOC,3.64572,0.72973,0.69791,2.222,82.61,-0.2443,0.0703,0.3146,1732.0652,0.203851,-425.394147,-425.383647,-425.382703,-425.430802,37.175,-2091.966286367,-2105.8185475421,-2118.85943958,-1938.7147833691 +gdb_83936,CC1C2CCOC1C2=O,2.30837,1.71172,1.49024,2.716,74.79,-0.2334,-0.0225,0.2108,1001.8958,0.160423,-423.026472,-423.018571,-423.017627,-423.058602,30.855,-1861.9321546201,-1873.8611007101,-1884.530008728,-1732.5830969411 +gdb_21968,c1cc([nH]c1)N(=O)=O,5.333,1.71629,1.29842,4.5438,63.79,-0.2488,-0.0775,0.1713,848.3468,0.085713,-414.619764,-414.613625,-414.61268,-414.650298,22.756,-1214.044172336,-1220.857037549,-1227.374973532,-1132.317400176 +gdb_27619,c1nc(nc(n1)O)C#N,3.77025,1.30812,0.97116,2.8155,64.96,-0.3041,-0.1002,0.2038,1075.6112,0.068617,-447.794328,-447.787673,-447.786729,-447.825786,24.085,-1259.204112539,-1264.804630364,-1270.729570342,-1181.940811896 +gdb_119454,OCCC12CC1C(=O)O2,4.25713,0.86877,0.79205,3.0379,69.26,-0.2702,0.0002,0.2704,1418.4425,0.134842,-458.956035,-458.94743,-458.946486,-458.990083,31.439,-1681.3990703381,-1691.1085170951,-1700.591433103,-1566.3685130211 +gdb_98185,CCC(=O)C(C)(C)OC,2.43594,1.11235,0.93112,2.4909,82.48,-0.2386,-0.0084,0.2302,1421.4675,0.200992,-425.447213,-425.435673,-425.434729,-425.484323,41.261,-2125.265678961,-2138.465330776,-2151.506222814,-1972.299692558 +gdb_33464,C1CC1(C#N)C2COC2,2.53914,1.32031,1.07918,4.7337,75.87,-0.253,0.0266,0.2796,1171.179,0.147967,-401.9242,-401.915709,-401.914765,-401.958006,31.043,-1785.827235591,-1796.4973986271,-1806.57331064,-1664.163280635 +gdb_90280,CC1CC2=CC(=O)CC12,3.34706,1.25859,1.11081,4.2407,83.36,-0.2316,-0.0368,0.1948,1150.4941,0.15997,-385.907406,-385.899495,-385.898551,-385.93984,31.096,-1923.893020789,-1935.8163192981,-1946.485227316,-1794.9907495181 +gdb_128781,COCc1cc(no1)N,4.92331,0.83122,0.7182,2.8901,72.87,-0.2259,0.0084,0.2343,1543.0114,0.135624,-455.126344,-455.117336,-455.116392,-455.161049,32.021,-1627.3943907801,-1636.8503239011,-1646.3332399091,-1512.41591671 +gdb_64268,CC1(C)CC2NC2CO1,2.75963,1.44694,1.31048,1.8889,81.33,-0.2365,0.068,0.3045,1107.776,0.195394,-404.336135,-404.327596,-404.326652,-404.368418,34.679,-2043.6349156781,-2057.8291692581,-2070.277065291,-1894.2733409711 +gdb_25609,c1c(nc[nH]1)CNC=O,5.65853,0.8087,0.73795,6.0516,72.48,-0.234,0.0174,0.2514,1466.0563,0.126759,-434.130485,-434.122257,-434.121313,-434.165695,29.113,-1618.0645869681,-1627.121424365,-1636.011344368,-1510.0364025821 +gdb_122650,CCCCC1COC=N1,5.11103,0.65024,0.60826,1.3988,83.61,-0.2464,0.0232,0.2696,1885.9451,0.194813,-404.373858,-404.364182,-404.363238,-404.409842,34.472,-2067.3064376851,-2080.7872135321,-2093.235109565,-1920.2672737871 +gdb_59543,CC(O)C1OC2C(C)C12,2.66348,1.16996,1.12647,1.0399,78.39,-0.2356,0.0661,0.3016,1240.7807,0.180927,-424.180628,-424.171209,-424.170265,-424.214684,35.771,-1958.3238121101,-1971.077305026,-1982.932205054,-1816.812374993 +gdb_77604,CC1C2(C)OC=NC12C,1.84022,1.78702,1.66437,1.6356,78.71,-0.235,0.0203,0.2553,1042.4545,0.169777,-403.163758,-403.154573,-403.153629,-403.19705,34.546,-1935.809416699,-1947.8211939771,-1959.083098,-1800.451960345 +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_111357,COC1C2CN2C1=NC,2.06525,1.64527,1.01927,3.7045,79.56,-0.2377,0.0056,0.2433,1210.4964,0.157982,-419.143025,-419.133835,-419.132891,-419.177287,33.082,-1774.1951012581,-1785.314560738,-1795.983468756,-1645.8237026011 +gdb_3849,N=C1ON=NC=C1,6.01629,2.85945,1.93823,2.2291,53.47,-0.2659,-0.1023,0.1636,590.5461,0.066811,-355.446449,-355.440906,-355.439962,-355.475873,19.975,-997.207182368,-1002.616309948,-1007.949508939,-930.544391262 +gdb_124499,CC(C)c1c(nno1)O,2.61507,1.29016,1.06496,2.9047,71.83,-0.2374,-0.0357,0.2017,1187.7246,0.13436,-455.132311,-455.123319,-455.122374,-455.166554,32.539,-1631.1387369831,-1640.604710248,-1650.0869987471,-1515.8703537551 +gdb_116372,COC1COCC=CC1,3.04161,1.14153,0.88218,0.2732,81.46,-0.2391,0.0214,0.2605,1353.6572,0.182816,-424.210797,-424.201672,-424.200728,-424.245096,33.766,-1977.2551311311,-1990.193111693,-2002.0480117211,-1835.896178701 +gdb_73806,CC1=C(C)C(OC1)C=O,2.39869,1.37744,1.05795,3.6658,79.85,-0.2235,-0.0244,0.1991,1209.8314,0.156644,-423.046923,-423.037325,-423.036381,-423.081797,33.938,-1874.7653411791,-1885.6294044961,-1896.298312514,-1747.1381681961 +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_108093,COC12CC3OC1C23C,2.54274,1.53972,1.2561,1.0976,75.46,-0.2131,0.0798,0.2929,1093.1374,0.157745,-422.946248,-422.937638,-422.936694,-422.979494,32.321,-1811.5908726041,-1823.0749148131,-1833.743822831,-1682.942114969 +gdb_43797,O=C1CC2(CN2)C11CN1,2.50711,1.63374,1.16815,1.8073,74.69,-0.2392,-0.0355,0.2037,1062.5462,0.135977,-417.953959,-417.945969,-417.945025,-417.986627,30.37,-1655.897104578,-1665.99246937,-1675.475385378,-1539.8964183471 +gdb_49061,O=CC12COC1CC=C2,2.81133,1.54089,1.25513,2.9383,73.85,-0.2479,-0.0348,0.2132,1027.1604,0.136215,-421.824451,-421.816797,-421.815853,-421.857051,28.727,-1735.5047788451,-1745.8116141701,-1755.294530178,-1619.821612168 +gdb_127834,CN=C(c1nnon1)N,4.66989,1.06103,0.87007,3.8912,67.9,-0.2518,-0.0815,0.1703,1252.5568,0.099896,-466.12797,-466.119666,-466.118722,-466.161397,29.443,-1319.278059145,-1326.508845352,-1334.212773345,-1222.885774146 +gdb_93499,CC1CCC(=O)CC1O,2.64533,1.35592,1.0841,2.6461,78.18,-0.2437,-0.0223,0.2213,1189.5643,0.182496,-424.268601,-424.259267,-424.258323,-424.302796,35.124,-2013.5276613671,-2026.3344925481,-2038.1893925761,-1872.1034480011 +gdb_22494,CCOCC(=NO)C#C,3.3227,0.76997,0.63252,1.1883,81.37,-0.2402,-0.0312,0.209,1741.9292,0.143121,-438.995162,-438.984597,-438.983653,-439.031996,36.621,-1693.680676486,-1703.048758347,-1713.12467036,-1573.66079511 +gdb_129800,c1nc2c(o1)c([nH]n2)N,3.56845,1.67114,1.14511,4.2318,65.33,-0.2346,-0.0182,0.2163,965.7921,0.093168,-448.931316,-448.924462,-448.923518,-448.963419,25.403,-1344.822695517,-1352.075444539,-1359.186376527,-1254.593176407 +gdb_22251,CC(C(N)=O)C(C)=NO,2.82339,1.0575,0.90378,3.4947,75.22,-0.2391,0.0138,0.2529,1340.2256,0.156104,-456.344801,-456.333944,-456.333,-456.381457,38.353,-1764.1355044791,-1774.208278947,-1784.8771869651,-1637.010338696 +gdb_62975,CC1(C)C2NC2C1C#N,2.23286,1.59611,1.2782,5.4347,79.58,-0.2482,0.0293,0.2775,1083.9195,0.158919,-382.046892,-382.038146,-382.037202,-382.079832,33.589,-1850.546631324,-1861.945332309,-1872.614240327,-1721.601689441 +gdb_96589,CC1CCOCCOC1,2.21331,1.42856,0.99502,0.9978,81.82,-0.2373,0.0825,0.3198,1279.7292,0.207036,-425.410662,-425.401513,-425.400569,-425.444536,35.198,-2102.3295975021,-2117.0296233361,-2130.0705153741,-1947.3329919751 +gdb_89949,OC1CC2(NCC12)C#N,3.37937,1.33774,1.14378,2.0475,72.99,-0.2591,0.0048,0.264,1071.0027,0.137627,-417.975668,-417.967931,-417.966986,-418.007849,30.174,-1669.519697459,-1679.773822028,-1689.256110527,-1553.213414345 +gdb_58200,CC(C)C(O)C(N)C#N,2.68007,1.00592,0.87622,5.5285,79.08,-0.2564,0.0212,0.2776,1416.9864,0.180489,-420.412077,-420.401038,-420.400094,-420.448322,39.801,-1942.6850328121,-1954.4213336391,-1966.2762336671,-1802.1870227301 +gdb_108857,CC1OC(C)C(CO)=C1,2.29462,1.24921,0.89719,2.2506,82.18,-0.2251,0.0252,0.2503,1363.1876,0.180629,-424.235138,-424.225178,-424.224234,-424.270193,36.385,-1992.5293277001,-2004.9433382471,-2016.798238275,-1851.644772074 +gdb_79822,CC1N2C3CCC1(C)C23,2.08557,1.87756,1.62918,1.7386,84.22,-0.2173,0.0818,0.2991,1022.5914,0.195673,-367.188064,-367.179871,-367.178927,-367.220019,33.371,-2087.394883302,-2101.806882505,-2114.254778538,-1938.083509315 +gdb_100426,C(C(=O)N)N=C(CO)N,3.12385,0.94011,0.79923,2.6723,71.93,-0.2317,0.0104,0.2421,1432.0227,0.147509,-472.442495,-472.432719,-472.431775,-472.47776,35.601,-1676.835197381,-1686.6971288251,-1696.773040838,-1555.214540546 +gdb_119682,CCCC12CC3OC1C23,4.32462,0.91533,0.90007,1.8289,81.97,-0.2239,0.0793,0.3032,1413.8059,0.182297,-387.02712,-387.018652,-387.017708,-387.060703,32.67,-1998.6720133011,-2012.0228947851,-2023.877794813,-1857.1197880991 +gdb_102115,OCC(C=O)C1CC1O,2.35619,1.19959,0.89726,2.4875,71.8,-0.2459,-0.0405,0.2054,1311.7751,0.157167,-460.144715,-460.135108,-460.134163,-460.179585,34.96,-1799.4548485441,-1810.312636771,-1820.9809172801,-1671.569141853 +gdb_32489,COc1cc(oc1)C=O,6.73897,0.85743,0.76436,4.5187,75.04,-0.231,-0.0583,0.1726,1412.1854,0.111959,-457.787075,-457.778952,-457.778008,-457.820181,29.086,-1575.7177696121,-1583.952570219,-1592.2494942171,-1473.467060589 +gdb_27090,c1c[nH]c(c1OC=O)O,3.34812,1.1328,0.87693,4.1414,65.54,-0.1995,0.0011,0.2006,1229.4187,0.100457,-473.865946,-473.85766,-473.856716,-473.899591,29.817,-1476.6058606071,-1483.849196994,-1491.553124987,-1381.070752902 +gdb_93014,OC1CC=CC2(CC2)C1,2.77447,1.31992,0.99795,1.184,85.62,-0.2247,0.0261,0.2508,1237.8815,0.183884,-387.095734,-387.08737,-387.086426,-387.128321,33.675,-2041.727915827,-2055.1440582471,-2066.998958275,-1899.5506916611 +gdb_113705,CCC1OC1C(C)(C)O,2.96108,0.97013,0.909,2.6055,82.64,-0.2516,0.0629,0.3145,1464.6359,0.202324,-425.414686,-425.403883,-425.402939,-425.450495,40.216,-2104.8546937181,-2118.516819666,-2131.557711704,-1951.072318106 +gdb_36368,N#CCC1CC1C1CC1,4.32528,0.76604,0.69857,4.2834,84.72,-0.2643,0.0376,0.3018,1619.0548,0.170976,-366.001363,-365.992224,-365.99128,-366.03645,33.663,-1970.580945407,-1982.6222156081,-1993.884119631,-1836.60589138 +gdb_28843,c1cnc(cnc1=O)N,3.19903,1.44544,1.1002,5.0082,76.75,-0.2337,-0.0739,0.1598,1052.2386,0.102333,-432.90251,-432.894995,-432.894051,-432.934498,28.525,-1475.350842607,-1483.077988433,-1490.781916426,-1378.671785995 +gdb_14881,OCC1CCC1CO,3.58907,1.21947,0.99502,2.4304,71.19,-0.2593,0.0731,0.3324,1194.7117,0.176524,-386.113212,-386.104096,-386.103152,-386.147101,33.047,-1819.867716314,-1831.922164204,-1843.184695736,-1687.3786035991 +gdb_12663,CC1C(O)CNC1=O,2.71306,2.23924,1.4476,4.8323,64.53,-0.2372,0.0376,0.2748,886.8389,0.142949,-401.046405,-401.038378,-401.037433,-401.078648,29.801,-1629.6841711211,-1639.755690571,-1649.238606579,-1515.910514331 +gdb_106666,CC12OC1(CO)CC2O,2.8219,1.21095,1.01707,1.7609,71.91,-0.2521,0.0651,0.3172,1225.3585,0.156629,-460.123144,-460.113576,-460.112632,-460.15748,35.429,-1785.9188519051,-1796.8011129831,-1807.4700210011,-1657.698055408 +gdb_77179,OC1C(CC1=O)N1CC1,3.42305,1.08902,0.87341,2.548,73.93,-0.2471,-0.0283,0.2187,1300.6225,0.1457,-439.048948,-439.040044,-439.039099,-439.08309,32.579,-1727.4318755601,-1737.8422498701,-1747.9175343741,-1605.722739956 +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_16407,O=C1NCC2CC1O2,3.67851,2.26014,1.77926,4.0364,60.39,-0.2337,0.0152,0.2489,752.7806,0.121932,-399.815246,-399.809096,-399.808152,-399.845432,24.175,-1484.972438104,-1494.4446864591,-1502.742237966,-1383.278957073 +gdb_1429,CN=C(N)NC=O,7.79216,1.57252,1.32188,0.6445,59.34,-0.2264,-0.0086,0.2178,871.8481,0.113649,-357.934562,-357.926897,-357.925953,-357.966316,26.863,-1302.817243057,-1310.449007515,-1318.154190526,-1210.874624377 +gdb_77040,OC1C(CC#N)C1C=O,3.18073,0.91359,0.80779,2.8292,71.4,-0.2599,-0.0395,0.2204,1384.9128,0.122597,-437.884689,-437.87556,-437.874616,-437.919533,32.192,-1624.700494643,-1633.1925739401,-1642.082493943,-1516.8028321291 +gdb_87621,CC1CC11C=CCC1C,2.31794,1.45845,1.11803,0.2055,92.1,-0.2158,0.0282,0.2441,1231.4841,0.205989,-351.164273,-351.155122,-351.154178,-351.197794,36.008,-2221.069988027,-2235.7700138611,-2248.810905899,-2066.363919167 +gdb_64034,CC1(O)CC=CC1C#N,2.28649,1.58785,1.1875,4.5377,76.61,-0.2647,-0.0009,0.2638,1088.469,0.146914,-401.976351,-401.967569,-401.966625,-402.009613,33.399,-1818.5524574501,-1829.0400153671,-1839.11592738,-1696.547137598 +gdb_121203,OCCC1COC1C#N,2.54565,0.9852,0.76752,5.4753,72.15,-0.2787,-0.0008,0.2778,1454.9969,0.146738,-439.063879,-439.054406,-439.053462,-439.099494,32.83,-1736.8012124391,-1746.854534128,-1756.9304461411,-1616.016397592 +gdb_119684,CCCC12OC3CC1C23,4.30274,0.95204,0.93934,1.5048,82.36,-0.2248,0.0878,0.3126,1383.0262,0.182338,-387.031995,-387.02354,-387.022596,-387.06554,32.678,-2001.731119676,-2015.0901587771,-2026.945058805,-1860.155049132 +gdb_126313,CCC1=CC=NOC1=N,2.89837,1.40868,1.0227,3.065,80.16,-0.2374,-0.0704,0.167,1162.11,0.136363,-418.000945,-417.992736,-417.991791,-418.034042,30.629,-1685.381242452,-1695.339182773,-1704.821471272,-1569.6497575821 +gdb_117042,CCCC(=O)C(=O)CC,4.37986,0.70026,0.61502,0.0847,80.35,-0.2362,-0.0787,0.1575,1877.2128,0.178305,-424.273507,-424.262316,-424.261372,-424.311745,38.148,-2016.6062205211,-2028.247767489,-2040.1026675171,-1877.719026042 +gdb_62580,CC1(C)C2C1C1CCC21,3.07083,1.39367,1.24623,0.1946,89.33,-0.2269,0.0822,0.3091,1147.6689,0.206535,-351.097344,-351.088908,-351.087964,-351.129603,34.723,-2179.0714381661,-2194.2201329351,-2207.261024973,-2023.573452948 +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_126108,CCC#Cc1ncno1,7.04573,0.67765,0.62297,3.1591,82.12,-0.2621,-0.0531,0.209,1742.3727,0.112718,-416.787615,-416.779237,-416.778293,-416.822472,28.879,-1551.8573673961,-1559.9321532081,-1568.2290772061,-1450.6012601381 +gdb_62054,NC(COC1CC1)C#N,2.66156,1.04332,0.88765,3.3575,76.02,-0.2537,0.0238,0.2775,1374.2648,0.158748,-419.181738,-419.172092,-419.171147,-419.217107,34.74,-1798.487857175,-1809.321172551,-1819.98945306,-1670.811110981 +gdb_105649,COC1(CCC1O)C#C,2.03717,1.42226,1.27637,2.3303,78.09,-0.2497,0.0313,0.281,1146.2225,0.156517,-422.967025,-422.957405,-422.95646,-423.001138,36.009,-1824.628627097,-1835.4788852161,-1846.147165725,-1696.5239197651 +gdb_56417,NC(C#N)C#CCC#N,3.90538,0.63045,0.58553,2.9599,75.11,-0.2859,-0.0132,0.2727,1807.0132,0.100162,-395.70554,-395.695939,-395.694995,-395.742375,32.275,-1488.42624764,-1494.845037201,-1502.548965194,-1395.044750823 +gdb_9390,CCOCC(O)C#N,3.29954,1.12254,0.93921,4.0177,65.36,-0.2725,0.0096,0.2821,1257.2296,0.139926,-400.994113,-400.984635,-400.983691,-401.029602,32.266,-1596.8704704931,-1606.031474384,-1615.515017901,-1485.133707917 +gdb_52576,CC#CC(C#CC)C#N,1.81435,0.92508,0.64263,4.343,86.22,-0.2636,0.0189,0.2825,1749.333,0.120701,-363.568101,-363.557171,-363.556227,-363.607856,35.272,-1699.3903808771,-1706.753571483,-1715.643491486,-1595.0864624061 +gdb_115509,CCC1OCC(CO)O1,3.07495,1.00821,0.85592,1.751,75.11,-0.2528,0.0885,0.3413,1427.1921,0.182258,-461.368663,-461.359145,-461.358201,-461.403849,34.687,-1939.6416141621,-1952.3323561781,-1964.1872562061,-1798.583238543 +gdb_125196,Cc1c2c(no1)CCN2,3.22401,1.52942,1.06485,3.8865,76.45,-0.2012,0.0005,0.2017,1107.2425,0.138167,-418.00258,-417.994876,-417.993932,-418.035019,29.04,-1686.4072196671,-1696.682052033,-1706.164968041,-1570.262833875 +gdb_9776,COC1(C)CCOC1,3.49901,1.51118,1.48171,1.0289,70.38,-0.2425,0.0847,0.3272,985.6545,0.17683,-386.134928,-386.126368,-386.125424,-386.168321,31.683,-1833.4947017581,-1845.898044652,-1857.160576184,-1700.6943445791 +gdb_8786,CNC(=N)C(=O)C#N,4.60411,1.33626,1.0424,3.4509,62.96,-0.2522,-0.1172,0.135,1053.4859,0.094294,-394.800659,-394.791937,-394.790993,-394.834876,28.884,-1315.286474396,-1321.367036606,-1328.478596103,-1229.13325375 +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_100662,CCC(C)C(C)(C)C=O,2.51725,1.02578,0.90215,2.6717,89.13,-0.244,-0.016,0.228,1467.5462,0.225165,-389.51497,-389.503302,-389.502358,-389.551863,42.556,-2304.1170391231,-2319.0141027831,-2333.240986831,-2137.8999451671 +gdb_25237,c1[nH]c2c(n1)C(=O)NC2,3.35367,1.6731,1.12452,7.5848,68.93,-0.2375,-0.002,0.2355,989.2376,0.104994,-432.932708,-432.925885,-432.92494,-432.964118,25.828,-1494.300359389,-1502.461741443,-1510.165041927,-1397.258602575 +gdb_35150,C#CC1(NC1C#N)C#C,2.54078,1.32987,1.01469,4.439,77.25,-0.2685,-0.025,0.2435,1141.9435,0.086398,-378.372802,-378.364105,-378.363161,-378.406201,31.746,-1428.576949256,-1434.6750817181,-1441.786013706,-1340.0329193201 +gdb_108267,COC12CCC1=CCC2,2.32814,1.71731,1.21601,1.2751,85.49,-0.2288,0.0162,0.245,1116.6745,0.182834,-387.063748,-387.055217,-387.054273,-387.096644,33.196,-2021.656412953,-2034.9677613701,-2046.822661398,-1879.673089068 +gdb_44229,O=C1CC2N1CC21CN1,3.71065,1.28243,1.19176,3.5986,72.77,-0.2445,-0.0063,0.2382,1066.1207,0.13709,-417.963409,-417.95604,-417.955096,-417.995429,28.68,-1661.8270646281,-1672.312112509,-1681.795028517,-1545.419752565 +gdb_60511,OC(C1CC1)C(=O)C#N,2.15124,1.46581,0.92538,1.9715,70.94,-0.2881,-0.0997,0.1884,1213.5231,0.122252,-437.884165,-437.875053,-437.874108,-437.918853,32.322,-1624.3716799271,-1632.874426877,-1641.763719371,-1516.3761260091 +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_19199,OC1C2COC1C2O,3.32189,2.08165,1.73018,1.8534,59.23,-0.24,0.0555,0.2955,793.6491,0.131778,-420.839468,-420.832757,-420.831813,-420.869905,26.934,-1512.1002796831,-1522.109048233,-1530.999595745,-1403.9309057721 +gdb_17064,COC1C2NC1C2O,3.91481,1.54944,1.3201,2.8414,65.66,-0.2366,0.0677,0.3043,967.6731,0.141888,-400.90112,-400.893439,-400.892495,-400.933243,28.612,-1538.516526056,-1548.80516362,-1558.288707137,-1424.667568186 +gdb_49263,C1C=C(NC(=O)O1)C=O,2.93798,1.3653,0.94562,5.0014,68.25,-0.2496,-0.0816,0.1679,1142.6397,0.10159,-473.885835,-473.878201,-473.877257,-473.91856,27.611,-1489.0863871081,-1496.738859363,-1504.442787356,-1392.973971123 +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_103730,CC1(CO)CC1(O)C=O,2.13995,1.43155,1.00275,2.0491,73.03,-0.2505,-0.0327,0.2178,1212.2759,0.155515,-460.151779,-460.141609,-460.140665,-460.186374,37.235,-1803.8875721201,-1814.3920727801,-1825.0609807981,-1675.8293004541 +gdb_76110,CC12CN1C(C#N)C2N,2.9872,1.37583,1.13499,3.216,76.36,-0.2432,0.0089,0.2521,1113.0152,0.147977,-398.095943,-398.087116,-398.086172,-398.129158,33.137,-1732.722403939,-1743.181096442,-1753.257008455,-1610.3274009981 +gdb_39693,C1COC1=NC2COC2,5.08414,0.89021,0.80518,4.1059,75.28,-0.2371,0.0145,0.2516,1419.1522,0.147829,-439.04994,-439.041536,-439.040592,-439.085236,29.679,-1728.054364488,-1738.778493298,-1748.854405311,-1607.0693742701 +gdb_8790,C#CC(=O)C(=O)CO,4.60473,1.28733,1.01234,1.0243,59.04,-0.2552,-0.1054,0.1498,1059.5686,0.079477,-418.445364,-418.43672,-418.435776,-418.479306,29.037,-1265.481712575,-1270.723295252,-1277.241858744,-1186.253681253 +gdb_59983,CC(C)OC(C)C(C)O,2.54885,0.91838,0.78863,1.9647,85.9,-0.2438,0.0716,0.3154,1610.0103,0.224446,-426.6344,-426.622416,-426.621472,-426.67196,43.531,-2242.3845862301,-2257.082729537,-2271.309613585,-2076.330017105 +gdb_11901,CC1CC2(CC2)C=C1,4.62033,1.43831,1.25766,0.1628,82.1,-0.2184,0.0275,0.246,1047.3604,0.17788,-311.87469,-311.866946,-311.866001,-311.906682,30.53,-1943.544720142,-1956.461365398,-1967.723269421,-1810.377270198 +gdb_122185,CC1(COC1)CCCO,3.43159,0.71245,0.67578,2.1851,81.9,-0.2427,0.0723,0.315,1751.942,0.204166,-425.401852,-425.391281,-425.390337,-425.438761,37.703,-2096.8012432121,-2110.6089512481,-2123.649843286,-1943.7091275001 +gdb_39420,C1C2OCCC3OC3C12,2.44171,1.99969,1.38328,2.6274,74.63,-0.2353,0.0802,0.3156,977.2662,0.160972,-422.986193,-422.978861,-422.977917,-423.017678,29.525,-1836.6567196091,-1848.9427183201,-1859.611626338,-1706.902918625 +gdb_61972,CC(=O)CCC(O)C#C,3.87091,0.68763,0.619,1.2732,78.68,-0.2453,-0.0099,0.2354,1789.1913,0.154464,-423.011188,-423.000319,-422.999374,-423.048752,37.897,-1852.3413070641,-1862.407806442,-1873.076086951,-1726.402133291 +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_100841,COC(C)C(O)CC=O,2.95915,0.80874,0.73455,4.3559,76.68,-0.2387,-0.0147,0.224,1620.1257,0.17847,-461.362699,-461.351655,-461.350711,-461.399866,38.391,-1935.8991504861,-1947.632313768,-1959.487213796,-1796.083870196 +gdb_92962,CC(=O)C1C=CCC1O,2.36949,1.54578,1.14146,3.139,76.72,-0.2365,-0.0283,0.2082,1132.728,0.15875,-423.057714,-423.048899,-423.047955,-423.09162,33.06,-1881.536790798,-1892.892193662,-1903.56110168,-1753.302189103 +gdb_33920,C#CC12CC1C=CCO2,3.41275,1.38738,1.17936,1.585,80.78,-0.2205,0.0057,0.2262,1071.2638,0.13549,-384.636273,-384.628458,-384.627514,-384.66827,31.025,-1754.0972430061,-1764.3036768911,-1773.786592899,-1638.2917120741 +gdb_67538,NC12C3NC3C1OC2=O,2.54167,1.87087,1.52942,6.0289,64.32,-0.2414,0.0059,0.2473,900.829,0.113396,-453.890322,-453.883148,-453.882204,-453.921696,28.237,-1479.631081496,-1488.460760635,-1496.757684633,-1375.933336719 +gdb_11384,CCC1OC(=O)C=C1,4.19215,1.50673,1.18374,4.6756,67.35,-0.2674,-0.0432,0.2242,1009.4833,0.130861,-383.797688,-383.790269,-383.789325,-383.829654,27.335,-1622.5588064261,-1632.123926113,-1641.0144736251,-1515.604917448 +gdb_62517,CC1(C)C(C=O)C1C#C,1.65695,1.55841,1.02009,3.1644,84.48,-0.2421,-0.0238,0.2183,1260.8961,0.1555,-385.863026,-385.853065,-385.852121,-385.897559,36.765,-1896.044171369,-1906.6810764281,-1917.349984446,-1768.4590414891 +gdb_123531,c1cc2ncnn2nc1,4.09994,1.83445,1.26738,3.472,73.52,-0.26,-0.0699,0.1901,890.7443,0.094549,-411.82839,-411.822854,-411.82191,-411.858259,22.083,-1416.911556946,-1424.991990339,-1432.102922327,-1325.536206402 +gdb_92988,CC1OC=NC1CC#N,3.22824,1.12531,0.89036,5.329,72.91,-0.2645,0.0048,0.2693,1265.7417,0.136736,-418.039559,-418.03101,-418.030065,-418.074048,30.574,-1709.611874978,-1719.3564622391,-1728.838750738,-1594.753882636 +gdb_130932,C(C=O)c1[nH]c(=O)on1,6.76603,0.8201,0.74169,4.4366,60.79,-0.2682,-0.0479,0.2202,1392.0656,0.088156,-489.909746,-489.901758,-489.900814,-489.943888,27.581,-1355.4865834631,-1362.027737279,-1369.1386692671,-1266.6407216981 +gdb_113517,COC1CC11COC1=O,2.84511,1.15018,1.07116,3.6528,69.98,-0.2583,0.0071,0.2655,1196.7488,0.13483,-458.955804,-458.947196,-458.946252,-458.989557,30.887,-1681.2541157591,-1690.961679989,-1700.444595997,-1566.0384432871 +gdb_63208,CC1(O)C=CC2COC12,2.72755,1.61502,1.34228,1.9695,76.25,-0.2477,0.0079,0.2556,1026.3337,0.159044,-423.016685,-423.008364,-423.007419,-423.049222,32.283,-1855.7907240371,-1867.4561163471,-1878.124396856,-1726.6970625211 +gdb_74519,CC1=CC2(CC1)COC2,3.73208,1.0536,0.95471,2.3752,85.56,-0.2326,0.0217,0.2543,1321.8721,0.18294,-387.089868,-387.081096,-387.080151,-387.12407,32.87,-2038.0469480331,-2051.2070667811,-2063.0613393,-1896.8831509021 +gdb_15422,CCC1OC1CCO,4.81696,0.86069,0.81063,0.8016,72.33,-0.2593,0.0784,0.3378,1473.0992,0.175237,-386.119802,-386.110201,-386.109257,-386.154973,33.686,-1824.0030006241,-1835.753106649,-1847.015638181,-1692.318354447 +gdb_23955,C#Cc1c(nco1)C#N,2.05704,1.91788,0.99251,4.5951,74.28,-0.2606,-0.0756,0.185,1065.6637,0.066263,-414.416181,-414.408985,-414.408041,-414.448217,25.995,-1319.464429318,-1324.726719792,-1330.6516597701,-1243.180042715 +gdb_34250,C#CC12CC3CCN1C23,4.10996,1.32746,1.20208,1.8664,83.05,-0.2371,0.0336,0.2708,1068.2774,0.149022,-364.746063,-364.738799,-364.737854,-364.777452,29.713,-1810.7205176211,-1822.1612617091,-1832.236546213,-1687.7958970841 +gdb_61015,CC(C=O)C1OC2CC12,2.81485,1.2097,0.9554,1.9098,75.63,-0.242,-0.0276,0.2145,1254.71,0.157233,-422.988875,-422.979961,-422.979017,-423.023471,32.656,-1838.3396987471,-1849.63297822,-1860.301886238,-1710.538078262 +gdb_126517,CCCc1c(onn1)N,3.16853,0.98874,0.80038,4.8708,76.12,-0.222,-0.0139,0.2081,1441.9579,0.146522,-435.259217,-435.249838,-435.248894,-435.294747,33.743,-1698.502455642,-1708.6141356681,-1718.6900476811,-1577.304112364 +gdb_54535,NC(=O)C12COCC1O2,3.42245,1.34308,1.11204,2.8845,64.88,-0.2504,0.0061,0.2565,1076.5717,0.124747,-475.038394,-475.030459,-475.029515,-475.071032,29.806,-1584.475912725,-1593.716610259,-1602.606530262,-1474.937941685 +gdb_102384,CCC(CO)(CO)C#N,1.69085,1.50437,1.05453,2.119,74.83,-0.2789,0.0204,0.2993,1248.5821,0.168901,-440.292453,-440.281677,-440.280733,-440.328942,38.232,-1879.8908346911,-1890.903617641,-1902.1655216641,-1746.283500938 +gdb_15131,O=CCC#CC1CN1,6.52373,0.74022,0.70515,1.3399,72.98,-0.2405,-0.0333,0.2072,1541.3085,0.117262,-362.610872,-362.602311,-362.601367,-362.646533,28.665,-1493.401766501,-1501.361718166,-1509.659269673,-1395.399920917 +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_47804,O=C1CCOCC2CC12,2.27123,1.75286,1.19427,2.2917,75.99,-0.2373,-0.0135,0.2238,1070.6424,0.161285,-423.036274,-423.028559,-423.027615,-423.068551,30.316,-1868.082997838,-1880.128660602,-1890.7975686201,-1738.826183982 +gdb_44569,O=C1CC2C3CC3CN12,2.99968,1.65764,1.43319,3.799,74.93,-0.242,0.0196,0.2616,961.6906,0.150651,-401.966347,-401.959455,-401.958511,-401.9976,27.936,-1812.2748574141,-1823.9484073411,-1834.024319354,-1689.008871981 +gdb_20420,c1c(nn[nH]1)N2CC2,6.31799,1.5221,1.35556,2.7074,63.96,-0.2415,-0.002,0.2395,885.2614,0.109538,-374.864062,-374.857544,-374.856599,-374.897001,23.825,-1342.801489028,-1351.1536338181,-1358.857561811,-1249.108747747 +gdb_65034,CC1(CO1)C1(C)CCC1,2.4901,1.37907,1.23212,1.6617,84.46,-0.2584,0.0821,0.3405,1181.7091,0.204338,-388.269932,-388.260361,-388.259416,-388.303876,37.067,-2150.696108695,-2165.13195324,-2178.172217769,-1995.99945247 +gdb_105809,CCC12C3CC3C1N2C,2.38953,1.45654,1.22238,0.7844,86.25,-0.2056,0.0692,0.2748,1177.247,0.19301,-367.1194,-367.110242,-367.109298,-367.153031,35.509,-2044.307605326,-2058.1140583441,-2070.561954377,-1896.0479364231 +gdb_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_133419,c1c(c(=O)c(no1)F)F,2.49716,1.75159,1.02948,3.1703,53.97,-0.2778,-0.0886,0.1892,978.248,0.052041,-557.779711,-557.772982,-557.772038,-557.811269,24.54,-1093.0397293391,-1097.705258754,-1103.037202727,-1022.855357725 +gdb_34417,N#CC12CNC1COC2,2.35013,1.71366,1.27878,3.8231,72.26,-0.2527,0.0186,0.2713,1017.9482,0.138692,-417.994648,-417.98711,-417.986165,-418.026859,28.603,-1681.429818279,-1691.808817139,-1701.291105638,-1565.142360435 +gdb_67506,CC12C3CC3N1C2C=O,2.65368,1.61473,1.22517,3.2447,76.84,-0.2269,-0.0305,0.1964,1056.7682,0.145348,-401.859587,-401.851161,-401.850217,-401.892873,31.709,-1745.281996574,-1755.9929476951,-1766.068859708,-1623.2917369381 +gdb_25120,c1c(=O)nc[nH]c(=O)n1,3.1015,1.5464,1.17929,3.9194,64.36,-0.2655,-0.0876,0.1779,972.1898,0.07906,-468.85433,-468.847341,-468.846397,-468.886263,25.407,-1308.784226138,-1315.063708701,-1321.581644684,-1225.185594631 +gdb_34324,N#CC12CCC1=CCO2,2.38601,1.83936,1.33473,4.6989,75.53,-0.2573,-0.02,0.2373,983.8855,0.125111,-400.728665,-400.72121,-400.720266,-400.760618,28.533,-1663.46988319,-1673.013040062,-1681.902960065,-1554.0141158291 +gdb_58352,CC(O)C(C=O)C(C)O,1.84201,1.31391,0.93567,0.7724,75.4,-0.2473,-0.0313,0.216,1349.5646,0.177935,-461.368281,-461.35701,-461.356066,-461.405961,39.898,-1939.4019057241,-1950.9926244631,-1962.8475244911,-1799.908537551 +gdb_93611,CC1COC(C#C)C1=O,2.38202,1.41303,1.17348,1.9693,73.76,-0.2447,-0.0332,0.2115,1124.9128,0.134091,-421.810303,-421.801454,-421.80051,-421.844273,32.471,-1726.626781513,-1736.183743583,-1745.666659591,-1611.803302166 +gdb_93410,CC1OCC(=O)C=C1C,2.69671,1.37327,0.95668,4.0042,80.96,-0.2299,-0.0499,0.1799,1235.2542,0.15837,-423.062188,-423.053336,-423.052392,-423.095668,33.274,-1884.344266064,-1895.6764510951,-1906.345359113,-1755.842345535 +gdb_87090,CC1NC1(C)C#CC=O,4.07478,0.6904,0.65551,3.4737,89.49,-0.2535,-0.0625,0.1911,1736.4545,0.144717,-401.909372,-401.899189,-401.898245,-401.945445,35.249,-1776.5225321391,-1786.130949947,-1796.20686196,-1656.281140086 +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_53356,CC#CC1CCC(=N)O1,3.23544,0.91636,0.84569,3.4594,82.2,-0.2533,0.0296,0.2829,1452.8654,0.147601,-401.950634,-401.941479,-401.940535,-401.986717,32.393,-1802.4148084971,-1812.6683055571,-1822.74421757,-1682.1796915341 +gdb_26826,Cc1c([nH]c(n1)C=O)N,3.44189,1.11953,0.8507,7.0205,82.52,-0.2076,-0.0451,0.1626,1300.0715,0.124338,-434.119214,-434.110277,-434.109333,-434.153131,31.962,-1610.991933029,-1619.603866545,-1628.493786548,-1502.152379506 +gdb_35188,C#CC1NC11CC2NC12,3.58258,1.15917,1.07571,2.7138,79.98,-0.2299,0.0383,0.2682,1161.9948,0.13563,-380.751525,-380.743623,-380.742679,-380.783977,31.02,-1665.543800435,-1675.6950135281,-1685.177929536,-1549.663595932 +gdb_79032,CN1C2C3C4OC4C2C13,4.76454,1.36939,1.30262,1.8638,74.51,-0.2157,0.0682,0.2839,1007.9358,0.148842,-401.842618,-401.835946,-401.835002,-401.873322,27.823,-1734.633796353,-1746.44539826,-1756.521310273,-1611.023308479 +gdb_58123,CC(C)C(C)(C)CC=O,2.72856,0.95887,0.87651,2.7448,89.25,-0.2453,-0.0222,0.2231,1487.6845,0.225249,-389.510368,-389.49891,-389.497965,-389.547222,42.364,-2301.2292427051,-2316.2580832551,-2330.484339794,-2134.987675898 +gdb_55086,CC(=O)N1CC2(C)CC12,3.79863,1.08683,0.93933,3.9532,81.74,-0.225,0.0327,0.2577,1310.6831,0.169445,-403.150378,-403.140974,-403.14003,-403.185033,34.404,-1927.413346279,-1939.287699086,-1950.549603109,-1792.911184692 +gdb_3134,OCC12CC1CC2,5.35599,1.96951,1.73741,1.5121,64.04,-0.249,0.0773,0.3263,773.5388,0.149084,-309.684377,-309.677443,-309.676499,-309.715185,26.304,-1591.636417924,-1602.39443222,-1611.878603246,-1479.968053829 +gdb_38109,C1C2C=CC3CC=C1C23,2.70286,2.23665,1.57448,0.4134,84.94,-0.2203,0.014,0.2343,898.819,0.163008,-348.745384,-348.739074,-348.738129,-348.775561,27.414,-1958.898610354,-1971.8271782811,-1982.49545879,-1828.836074942 +gdb_112823,COC1CC(C)C1OC,2.12973,1.33583,0.91485,1.3908,83.65,-0.2371,0.0754,0.3125,1382.2476,0.203653,-425.396165,-425.385662,-425.384718,-425.43172,37.87,-2093.2325995291,-2107.0829781771,-2120.123870215,-1939.290836631 +gdb_76410,CC1C(O)C1(C)C1CO1,2.65625,1.11505,1.09106,0.8722,78.65,-0.2499,0.0711,0.321,1267.8284,0.179988,-424.185754,-424.175655,-424.174711,-424.220862,37.037,-1961.540423244,-1973.86721004,-1985.722110068,-1820.689125595 +gdb_40400,C1OC1C12OC1C1OC21,4.76864,1.19061,1.14472,2.5235,64.4,-0.252,0.0264,0.2785,1062.5011,0.110603,-457.628954,-457.62181,-457.620866,-457.661017,27.309,-1476.4954190231,-1485.344550941,-1493.641474939,-1373.5902181131 +gdb_106709,CCC12NC1(C)C1NC21,2.44649,1.48012,1.17399,2.0299,82.68,-0.2338,0.088,0.3218,1170.5098,0.182573,-383.205537,-383.196568,-383.195624,-383.239111,34.442,-1949.755176715,-1962.7910486811,-1974.645948709,-1807.837113766 +gdb_1926,CC12CC(CC1)O2,4.59129,2.79856,2.42096,1.5838,63.25,-0.2399,0.0895,0.3293,647.4824,0.149831,-309.710255,-309.704117,-309.703173,-309.739703,24.731,-1607.8750958261,-1619.132607286,-1628.616778312,-1495.3533194911 +gdb_72695,CC12CC3CC1(CO2)O3,2.64164,1.96934,1.62599,0.8907,74.23,-0.2453,0.0592,0.3044,914.9514,0.159765,-422.939715,-422.932497,-422.931553,-422.970761,30.155,-1807.4913563071,-1819.8488910441,-1830.5177990621,-1677.4620788721 +gdb_90453,CC1CC2C(C1)C2(C)C,3.37741,1.05625,1.04846,0.1027,92.86,-0.2514,0.0818,0.3331,1356.9118,0.229368,-352.370776,-352.361024,-352.36008,-352.404719,38.081,-2350.30985914,-2366.4098575531,-2380.636741601,-2182.4976373061 +gdb_128892,N#CC1CC2=NC=NN12,4.3874,1.27161,1.06045,3.2364,68.48,-0.2786,-0.0207,0.2579,1053.2278,0.092005,-411.77462,-411.767807,-411.766863,-411.806617,24.54,-1383.170398016,-1390.449502416,-1397.560434404,-1293.130386624 +gdb_7354,CCOC(=O)N(C)C,4.13194,1.20927,0.95792,2.3149,70.64,-0.2343,0.0652,0.2995,1251.8269,0.163416,-402.245041,-402.2349,-402.233956,-402.281248,33.718,-1753.9874289311,-1764.509499843,-1775.17903537,-1629.330256045 +gdb_24171,C(C1CO1)N1C=CN=C1,5.09897,0.9701,0.86163,5.2053,74.09,-0.2209,0.0299,0.2508,1313.9999,0.137747,-418.011726,-418.003887,-418.002943,-418.045853,28.44,-1692.1464169811,-1702.336535632,-1711.81945164,-1577.0612663811 +gdb_126994,CCOc1c(cn[nH]1)O,2.7675,1.331,1.00346,3.7135,70.77,-0.2077,0.0265,0.2342,1188.6174,0.136058,-455.144353,-455.135427,-455.134482,-455.17873,32.336,-1638.6952003611,-1648.2025892201,-1657.684877719,-1523.510903339 +gdb_117456,CCNC(=O)COC=N,5.58061,0.65558,0.6168,5.5473,77.28,-0.2449,0.0095,0.2544,1825.9096,0.15786,-456.369901,-456.359504,-456.35856,-456.407827,35.43,-1779.8859803791,-1790.247408987,-1800.916317005,-1653.557751026 +gdb_118716,CC1(CCO)C2CCN12,3.854,0.89224,0.85572,2.2029,82.11,-0.2256,0.0829,0.3085,1453.6404,0.193996,-404.29775,-404.288291,-404.287347,-404.332021,35.898,-2019.5479827131,-2033.1649280131,-2045.612824046,-1871.433895898 +gdb_81126,CC1C2CC1(CC#N)N2,3.28039,1.11601,0.99464,5.3381,80.36,-0.2472,0.0346,0.2818,1247.7507,0.159858,-382.019307,-382.010778,-382.009834,-382.052907,32.156,-1833.2367955591,-1844.7716659971,-1855.440574015,-1704.7060096161 +gdb_76072,CC1C(C#N)C1C(N)=O,2.28184,1.38835,1.13055,2.1489,73.63,-0.2552,-0.0025,0.2526,1133.5018,0.135709,-418.047859,-418.038644,-418.0377,-418.082163,33.575,-1714.8201996781,-1724.146865945,-1733.629781953,-1599.846118171 +gdb_51806,O=COC1CCC2NC12,4.2612,0.95514,0.85623,5.1337,73.68,-0.2488,0.0126,0.2614,1341.1207,0.148932,-439.092867,-439.084838,-439.083894,-439.126708,29.754,-1754.9914433311,-1765.950888016,-1776.026800029,-1633.0934275181 +gdb_15044,CCC(C#C)C1CO1,3.00659,1.5594,1.15252,1.6486,73.25,-0.2577,0.0493,0.307,1079.0901,0.151452,-347.749129,-347.740239,-347.739295,-347.782741,32.193,-1728.420829744,-1738.840616689,-1748.917156211,-1609.38488248 +gdb_13919,O=C1CCC11CCO1,3.50163,1.88011,1.53775,3.2576,65.12,-0.2287,-0.0323,0.1964,866.3551,0.129851,-383.725911,-383.71852,-383.717576,-383.758264,26.896,-1577.5180929331,-1587.100782872,-1595.991330384,-1470.807049938 +gdb_27771,CC1=CC(=N)OC(O)=C1,2.06332,1.7446,0.95086,2.5288,79.68,-0.1993,-0.0285,0.1708,1185.9748,0.124142,-437.93669,-437.928499,-437.927555,-437.969353,31.198,-1657.331590152,-1666.412272891,-1675.302192894,-1548.0653305091 +gdb_124891,CC1(CO1)C1=CC=NO1,3.73358,1.26776,1.05179,1.9087,71.38,-0.2537,-0.0168,0.2369,1124.5985,0.123794,-437.861995,-437.854137,-437.853192,-437.894952,29.073,-1610.4598053971,-1619.749448633,-1628.638741127,-1501.3780334 +gdb_59570,CC(O)C1CC2NC2C1,2.87975,1.22403,1.0727,2.3782,81.25,-0.2343,0.0729,0.3071,1234.7167,0.195523,-404.337609,-404.328736,-404.327792,-404.371104,34.854,-2044.5598639441,-2058.544529518,-2070.992425551,-1895.958830145 +gdb_11988,CC1(O)C2NC2C1O,2.74169,2.14279,1.81346,3.1583,63.43,-0.2378,0.0689,0.3067,823.1843,0.141353,-400.94864,-400.940818,-400.939874,-400.980133,30.568,-1568.335753736,-1578.535912531,-1588.019456048,-1454.091465196 +gdb_72222,CC12CN3CCC(O1)C23,3.2742,1.7023,1.37884,0.5102,77.74,-0.2134,0.0659,0.2793,997.079,0.172857,-403.120787,-403.113354,-403.11241,-403.152469,30.017,-1908.84472746,-1921.9559005061,-1933.217804529,-1772.476981616 +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_95049,CC1OCC2CC(=O)C12,2.24276,1.89587,1.21705,2.8326,75.05,-0.2373,-0.0244,0.2129,1054.0873,0.159492,-423.04659,-423.038528,-423.037584,-423.079519,30.99,-1874.5563806821,-1886.3842978231,-1897.053205841,-1745.7087026941 +gdb_61243,CC1CC1N(C)CC#N,3.09619,0.90968,0.85875,4.1404,84.28,-0.2364,0.0257,0.2621,1454.2609,0.181366,-383.25719,-383.247244,-383.2463,-383.292256,36.354,-1982.167899092,-1994.5906947651,-2006.445594793,-1841.186079571 +gdb_116836,CCCC#CC(=O)C#C,3.64195,0.60367,0.52284,4.1799,89.4,-0.2639,-0.0761,0.1879,2063.3581,0.132417,-384.644393,-384.634072,-384.633128,-384.682058,35.216,-1759.192616086,-1767.8265124171,-1777.309428425,-1646.9438061661 +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_46243,O=C1OCC11CC1C#N,2.812,1.37911,1.10557,6.5289,67.19,-0.2904,-0.0213,0.2691,1073.7206,0.101091,-436.702874,-436.695164,-436.694219,-436.73561,27.831,-1510.9525657221,-1518.557974802,-1526.261275286,-1415.103076008 +gdb_60026,CC(C)CC(C=O)C#N,2.02687,1.01384,0.80967,2.8859,80.83,-0.276,-0.0505,0.2254,1507.0637,0.16787,-403.180003,-403.169335,-403.168391,-403.217062,36.97,-1946.0033004041,-1957.0844818351,-1968.346385858,-1813.0096704531 +gdb_93977,CC1CNC(C=O)=NC1,4.3322,1.00078,0.84091,3.0914,79.85,-0.2264,-0.0564,0.17,1364.3867,0.160179,-419.24376,-419.234875,-419.233931,-419.277683,32.689,-1837.407220373,-1848.718070098,-1859.386978116,-1708.8230961651 +gdb_90916,CC1CC2C3CCC12O3,3.15958,1.4436,1.35074,1.8827,82.77,-0.2303,0.0629,0.2932,1069.0853,0.183796,-386.989944,-386.982335,-386.98139,-387.021454,31.734,-1975.343738717,-1989.2336504321,-2001.087922951,-1832.4906873581 +gdb_109,C(C#N)C#N,21.0592,2.92609,2.61064,3.6958,36.12,-0.3494,-0.0151,0.3344,429.0927,0.044642,-224.94466,-224.939832,-224.938888,-224.972334,15.259,-775.648814684,-778.840952967,-782.396418961,-733.391731115 +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_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_114207,CCC1OC2(CC2)C1O,2.73759,1.1935,0.98129,0.5111,79.19,-0.2312,0.0657,0.2969,1306.7829,0.180797,-424.196147,-424.186613,-424.185669,-424.230873,35.794,-1968.0621242811,-1980.7434536621,-1992.59835369,-1826.971118194 +gdb_20648,Cc1cc(no1)C=O,7.60542,1.24863,1.07975,5.4638,63.12,-0.2657,-0.0713,0.1944,1029.0066,0.094545,-398.606927,-398.599614,-398.59867,-398.639041,25.225,-1354.5930106471,-1361.558360547,-1368.6699200441,-1267.4803287401 +gdb_17524,OCC12CC3C(C1)C23,4.48274,1.68314,1.56428,1.5407,71.01,-0.2421,0.0676,0.3097,875.6924,0.1547,-347.745262,-347.738171,-347.737227,-347.776485,27.938,-1725.9942524411,-1737.5429280771,-1747.619467599,-1605.459186176 +gdb_35364,C#CC1CC2C3OC1C23,3.87362,1.4054,1.255,2.1176,76.37,-0.2309,0.0527,0.2836,1016.829,0.136782,-384.617577,-384.610492,-384.609547,-384.649012,28.726,-1742.365334742,-1753.0298501971,-1762.512138696,-1626.2071437521 +gdb_6728,CN=COCC(C)O,4.96546,0.81493,0.78792,1.7161,72.87,-0.2452,0.0259,0.2712,1514.7629,0.162435,-402.191608,-402.181674,-402.18073,-402.227245,34.361,-1720.457740534,-1731.109705809,-1741.779241336,-1595.442887518 +gdb_125290,CC1=Cc2c(c[nH]n2)C1,4.98605,1.21164,0.9866,2.2719,83.58,-0.2045,0.0001,0.2046,1173.6511,0.138836,-380.907836,-380.90046,-380.899516,-380.9394,28.939,-1763.630359734,-1774.1116425611,-1783.594558569,-1647.192927239 +gdb_8301,COCC1CC(=O)N1,6.13666,0.98545,0.91975,4.0812,66.62,-0.2487,0.0377,0.2865,1259.8604,0.141377,-401.009842,-401.001371,-401.000426,-401.043713,29.685,-1606.7405595541,-1616.533465008,-1626.016381016,-1493.9884874161 +gdb_89174,CC1(C)C2C(O)CC12C,2.23016,1.52644,1.15142,1.4256,86.54,-0.2402,0.0748,0.3149,1201.6371,0.204076,-388.269457,-388.259509,-388.258565,-388.303157,38.732,-2150.39804192,-2164.5973155721,-2177.63820761,-1995.5482734991 +gdb_47620,C1CC=C(C(=O)C1)C#N,2.84263,1.39867,0.96859,6.7877,78.4,-0.2623,-0.0803,0.182,1167.6736,0.125662,-400.80657,-400.798703,-400.797759,-400.839239,29.292,-1712.3559718351,-1721.6405949991,-1730.530515002,-1603.3495009181 +gdb_132998,CN=C1C=COC(F)=N1,3.01028,1.34306,0.93404,2.2569,70.82,-0.2379,-0.0324,0.2055,1162.8078,0.10074,-477.997669,-477.990011,-477.989067,-478.030432,27.667,-1450.432460217,-1458.069872256,-1465.773800249,-1354.379030078 +gdb_94260,OC1COC1(C=O)C#N,2.21575,1.49021,1.32634,2.5283,63.18,-0.2778,-0.0831,0.1947,1018.1324,0.099006,-473.804232,-473.795815,-473.794871,-473.837638,29.851,-1437.8797701811,-1445.040902889,-1452.744830882,-1342.194687825 +gdb_72011,CC12CC3OC1C(=O)C23,2.53627,1.98573,1.46483,3.4007,71.66,-0.2258,-0.0169,0.2089,929.3084,0.13639,-421.796564,-421.789453,-421.788509,-421.827866,28.549,-1718.0054353621,-1728.653008074,-1738.135924082,-1601.507762003 +gdb_9186,CNC(=O)CCC#N,7.91392,0.81248,0.75001,5.0929,67.25,-0.2649,0.0142,0.2791,1443.408,0.12963,-379.975134,-379.965819,-379.964875,-380.010962,30.803,-1573.0326586011,-1581.407393715,-1590.297941227,-1468.142019215 +gdb_34831,N#CC1C2OC1C21OC1,5.24213,1.10481,1.0215,4.3234,67.32,-0.2793,0.0112,0.2905,1116.4968,0.100018,-436.586458,-436.579282,-436.578338,-436.618204,27.133,-1437.900477978,-1445.840976864,-1453.544904857,-1341.429754354 +gdb_132737,Cc1c(ccnc1F)N,2.33919,1.80168,1.02495,4.6924,75.17,-0.229,-0.0047,0.2244,1092.1665,0.125341,-442.110394,-442.102432,-442.101488,-442.142591,30.692,-1657.501645091,-1666.7260273911,-1675.615947394,-1547.978106758 +gdb_77211,OC1C(NC1C#N)C#C,3.68785,1.051,0.90955,4.2386,72.93,-0.2611,-0.0068,0.2543,1238.3804,0.111608,-416.74977,-416.741016,-416.740072,-416.783769,31.795,-1528.1092892911,-1535.9481317191,-1544.245055717,-1426.3147793111 +gdb_123875,c1c(nno1)N2CCC2,5.1357,1.07834,0.91929,4.512,72.38,-0.213,-0.0304,0.1826,1220.9916,0.125503,-434.01559,-434.008152,-434.007208,-434.048352,27.21,-1545.966940413,-1555.5195099201,-1564.409429923,-1436.4026139951 +gdb_56932,CC(C#N)C1NC1C#N,2.25147,1.24298,0.96027,5.7754,73.71,-0.298,-0.0004,0.2975,1242.8299,0.124201,-396.929222,-396.920254,-396.91931,-396.963648,31.812,-1628.446095864,-1637.03920411,-1645.929124113,-1520.181968094 +gdb_120213,COCC1C2C=CC1C2,3.78808,1.00607,0.97452,0.8651,83.73,-0.2229,0.0135,0.2363,1335.752,0.183444,-387.040293,-387.031947,-387.031003,-387.073768,32.159,-2006.9381893581,-2020.36562694,-2032.220526968,-1865.318193184 +gdb_111759,CCC1C2OCC12CO,3.18806,1.02473,0.89271,2.9549,79.37,-0.2268,0.0698,0.2966,1392.399,0.181319,-424.17628,-424.166657,-424.165713,-424.21116,35.296,-1955.5954029781,-1968.220884058,-1980.075784086,-1814.601033277 +gdb_20731,Cc1c(c([nH]n1)N)O,3.39804,1.98664,1.27067,1.8986,64.33,-0.1965,0.0394,0.2359,918.4504,0.119276,-395.995501,-395.986981,-395.986037,-396.028366,30.215,-1437.20896306,-1445.193387576,-1453.490939083,-1336.836388474 +gdb_76396,NC1(C([NH3+])C1O)C([O-])=O,2.6132,1.19959,1.14427,4.8775,65.49,-0.2414,0.0268,0.2682,1148.133,0.136038,-492.288747,-492.279428,-492.278484,-492.322554,34.628,-1592.6278821441,-1601.888032457,-1611.3709484651,-1476.8298813201 +gdb_63971,CC1(O)CC2COC2C1,2.9872,1.34431,1.32081,0.3379,76.83,-0.243,0.0768,0.3198,1087.3764,0.18329,-424.22563,-424.217321,-424.216377,-424.257902,33.451,-1986.5629721281,-2000.0130000341,-2011.8679000621,-1843.932058955 +gdb_69111,OC12CC1(OCC2)C#N,2.44464,1.66639,1.27876,4.0151,69.66,-0.254,0.006,0.26,1009.8306,0.123724,-437.875853,-437.867606,-437.866662,-437.908791,30.679,-1619.1558251191,-1628.201367354,-1637.091287357,-1510.062130451 +gdb_83644,CC1C2CCC2C11CO1,2.31337,1.69559,1.24123,1.8002,81.43,-0.2511,0.0689,0.32,1100.6984,0.182537,-387.045104,-387.036748,-387.035804,-387.07809,32.755,-2009.957135157,-2023.3782976491,-2035.233197677,-1868.030287082 +gdb_23107,C1CC(=NO)C(=C1)C=O,1.90533,1.75875,0.92597,2.8046,77.87,-0.2341,-0.0678,0.1663,1198.8455,0.123505,-437.871967,-437.863355,-437.86241,-437.906419,30.756,-1616.717325145,-1625.5338265951,-1634.423119089,-1508.5736791031 +gdb_23901,FC(F)(F)COC=N,4.44808,1.17676,1.14955,3.0951,46.14,-0.2809,0.0094,0.2903,1003.4471,0.079516,-546.158059,-546.150343,-546.149399,-546.191361,26.208,-1137.059485689,-1142.8821417001,-1149.4007051921,-1057.1273892691 +gdb_98567,CNC(=O)C1=CCOC1,4.10118,0.9648,0.79273,2.1904,78.07,-0.241,-0.0298,0.2112,1421.4281,0.147333,-439.117647,-439.10826,-439.107315,-439.153222,32.299,-1770.541116351,-1780.648403814,-1790.723688318,-1649.731201144 +gdb_93945,CC1CC(CO1)C1CO1,3.98586,0.97713,0.90238,1.8383,78.3,-0.2462,0.0854,0.3315,1371.3151,0.183135,-424.211839,-424.203006,-424.202062,-424.246391,32.915,-1977.9089955091,-1991.0302086991,-2002.8851087271,-1836.7088028561 +gdb_126989,CCOc1c(nno1)N,3.33722,1.08639,0.83179,3.095,70.21,-0.231,-0.0192,0.2118,1348.0385,0.122168,-471.172258,-471.162885,-471.161941,-471.207258,32.414,-1507.601667662,-1515.9393797451,-1524.8292997481,-1399.1856827141 +gdb_21197,CNc1ncnn1C,3.54714,1.92721,1.27074,3.8436,67.26,-0.212,0.0329,0.2449,941.6989,0.132488,-376.125575,-376.117465,-376.116521,-376.158526,28.057,-1506.560630231,-1515.690886181,-1524.581433693,-1399.504457286 +gdb_99949,CCC(C)(C)C(=O)C#N,2.83744,1.09754,0.96568,3.8127,79.99,-0.2878,-0.082,0.2058,1310.4657,0.167685,-403.181521,-403.170898,-403.169953,-403.217245,38.037,-1946.955859066,-1958.0652784021,-1969.326554916,-1813.1245046001 +gdb_93926,CC1CCC(O1)C(N)=O,3.33525,1.14799,0.99257,2.9931,74.45,-0.2293,0.0338,0.2631,1253.1488,0.171521,-440.339421,-440.330211,-440.329267,-440.374238,34.34,-1909.3636774031,-1921.3591394471,-1932.6210434701,-1774.707148602 +gdb_120795,CCOC1CC1CC#C,3.70129,0.72958,0.66566,1.583,86.2,-0.2464,0.0613,0.3077,1753.5347,0.179547,-387.035811,-387.025489,-387.024545,-387.072122,37.302,-2004.1256940201,-2016.313173818,-2028.168073846,-1864.28531337 +gdb_52327,O=CNCC1CCCO1,4.87886,0.77106,0.69675,4.1648,77.54,-0.2441,0.0367,0.2808,1609.3442,0.172316,-440.321963,-440.312829,-440.311884,-440.358157,32.417,-1898.408625281,-1910.4517780091,-1921.713054523,-1764.6161763731 +gdb_111553,COC1C2CC3N2C13C,2.63684,1.56018,1.18325,1.4595,78.82,-0.241,0.0733,0.3142,1122.2979,0.17073,-403.087965,-403.079379,-403.078435,-403.121236,32.344,-1888.2486270621,-1900.6362822311,-1911.898186254,-1752.877993019 +gdb_65367,OC1(CC1C1CC1)C#C,3.27027,0.95103,0.9293,1.0546,84.18,-0.2363,0.0355,0.2718,1370.8086,0.15681,-385.821025,-385.811691,-385.810747,-385.855191,35.624,-1869.6881658601,-1880.718519062,-1891.38742708,-1741.8727401771 +gdb_11054,CC12COC(O1)C=C2,3.55793,2.40823,2.04368,1.8356,63.52,-0.2444,0.0013,0.2457,732.6497,0.131485,-383.734494,-383.728135,-383.72719,-383.764497,25.818,-1582.90400268,-1593.134281907,-1602.02420191,-1474.718313535 +gdb_2095,OC1COC=NC1,5.03136,2.50139,1.76859,2.5699,53.87,-0.2494,0.0238,0.2733,681.2488,0.115197,-361.717469,-361.711126,-361.710182,-361.747585,23.335,-1327.464541559,-1335.926500424,-1343.631683435,-1234.854253303 +gdb_113151,COC1CC1(C)C#CC,2.90555,0.82037,0.78431,1.0791,90.18,-0.2166,0.0593,0.2759,1625.4248,0.179002,-387.047595,-387.036578,-387.035633,-387.085456,38.465,-2011.5202600761,-2023.271621119,-2035.125893638,-1872.6525183761 +gdb_79368,CC1C2C3CC2(C#N)C13,3.04483,1.41701,1.10683,4.3027,81.79,-0.2969,0.0222,0.3191,1121.3515,0.148353,-364.759154,-364.751504,-364.75056,-364.791168,29.98,-1818.9352379401,-1830.1337635541,-1840.209675567,-1696.4028105281 +gdb_41325,C1CC23CCC(C=C2)C13,2.80619,1.85014,1.6843,0.1811,85.85,-0.2291,0.0203,0.2494,938.3361,0.186856,-349.919033,-349.912475,-349.91153,-349.949314,29.277,-2067.5223007811,-2082.072351964,-2093.926624483,-1924.1540645331