PC-Compounds ::= { { id { id cid 69779926 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 2, 10, 12, 11, 15, 12, 13, 14, 15, 10, 18, 11, 19, 12, 23, 24, 16, 18, 17, 19, 13, 14, 16, 17, 20, 21, 22, 25, 26 }, order { single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { 6033, 10, -4 }, { -6176, 10, -4 }, { 23672, 10, -4 }, { -23544, 10, -4 }, { 15982, 10, -4 }, { -16642, 10, -4 }, { 2845, 10, -4 }, { 39499, 10, -4 }, { -4015, 10, -3 }, { 1629, 10, -3 }, { -16642, 10, -4 }, { 10957, 10, -4 }, { 27133, 10, -4 }, { -27313, 10, -4 }, { -10813, 10, -4 }, { 39077, 10, -4 }, { -39418, 10, -4 }, { 28093, 10, -4 }, { -28883, 10, -4 }, { -4518, 10, -4 }, { 48234, 10, -4 }, { -48468, 10, -4 }, { 6288, 10, -4 }, { -6921, 10, -4 }, { 28793, 10, -4 }, { -29833, 10, -4 } }, y { { 6312, 10, -4 }, { 4003, 10, -4 }, { 17072, 10, -4 }, { 2634, 10, -4 }, { -15471, 10, -4 }, { -3715, 10, -4 }, { 28844, 10, -4 }, { -15829, 10, -4 }, { -921, 10, -3 }, { -2706, 10, -4 }, { -603, 10, -4 }, { 18038, 10, -4 }, { 4159, 10, -4 }, { -1382, 10, -4 }, { 5797, 10, -4 }, { -2883, 10, -4 }, { -5884, 10, -4 }, { -21239, 10, -4 }, { -7936, 10, -4 }, { 9411, 10, -4 }, { 1349, 10, -4 }, { -6934, 10, -4 }, { 3763, 10, -3 }, { 28798, 10, -4 }, { -31617, 10, -4 }, { -10685, 10, -4 } }, z { { -1841, 10, -4 }, { -5999, 10, -4 }, { 6526, 10, -4 }, { -19905, 10, -4 }, { -5912, 10, -4 }, { 14517, 10, -4 }, { 4362, 10, -4 }, { 604, 10, -4 }, { 10948, 10, -4 }, { -1797, 10, -4 }, { 1468, 10, -4 }, { 3247, 10, -4 }, { 3427, 10, -4 }, { -7336, 10, -4 }, { -18763, 10, -4 }, { 4572, 10, -4 }, { -2164, 10, -4 }, { -4319, 10, -4 }, { 18365, 10, -4 }, { -26788, 10, -4 }, { 8489, 10, -4 }, { -8005, 10, -4 }, { 81, 10, -2 }, { 1597, 10, -4 }, { -7397, 10, -4 }, { 28816, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428C1D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 338441, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51489, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 71 16081376266880196839", "11471102 22 18413387644234254376", "11582403 64 16026113798777363525", "11640471 11 17059499693430791761", "12202030 40 18041001751756861299", "12236239 1 17203607116084060575", "12553582 1 18273211968030212798", "13140716 1 18127115597656173530", "13296908 3 18260825990474690494", "13538477 17 16701735072551608629", "13583140 156 17916866966970688739", "13965767 371 16125320345023037707", "14386348 63 18113900459215647210", "15219456 202 18187920715910961748", "15375462 175 16371000815381023473", "15375462 478 17703798002628297097", "15422964 175 18339369556555641454", "16752209 62 15719655637824993087", "16945 1 18342453802482624452", "1813 80 17845671256910355796", "19049666 15 18115294580035677893", "19141452 34 18187653548335873867", "19862831 5 13623532363416392187", "200 152 18130777971824485543", "20600515 1 16588852616170052541", "20645477 70 18339065064622182695", "21061003 4 18411702071196660417", "22112679 90 16773791540970871416", "2255824 54 18129101302338810364", "23175994 123 18408886209080717988", "23526113 38 18116974646529540004", "23557571 272 17312817195398510324", "23559900 14 17313374596628510054", "2748010 2 17841421541363340988", "31174 14 18264491852562719929", "3286 77 18336550507715948355", "474 4 17343766364761584160", "568465 68 18334297586667957098", "6992083 37 17489864934058151501", "77492 1 17203323459322102829", "81228 2 18049994498795408640", "90316 7 16558753386421994809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34618, 10, -2 }, { 692, 10, -2 }, { 193, 10, -2 }, { 145, 10, -2 }, { 35, 10, -2 }, { 74, 10, -2 }, { 19, 10, -2 }, { -334, 10, -2 }, { -119, 10, -2 }, { -164, 10, -2 }, { -23, 10, -2 }, { 149, 10, -2 }, { -3, 10, -2 }, { 101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 795138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 6, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 0.3", "10 0.11", "11 0.11", "12 0.27", "13 0.23", "14 0.23", "15 0.04", "16 0.16", "17 0.16", "18 0.47", "19 0.47", "2 0.3", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.4", "25 0.15", "26 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.88", "8 -0.62", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 7 donor", "3 2 4 15 cation", "3 2 6 11 cation", "3 5 8 18 cation", "3 6 9 19 cation", "4 1 3 7 12 cation", "5 1 3 10 12 13 rings", "5 2 4 11 14 15 rings", "6 5 8 10 13 16 18 rings", "6 6 9 11 14 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }