PC-Compounds ::= { { id { id cid 92092 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 7, 18, 8, 21, 9, 22, 10, 23, 11, 12, 24, 8, 9, 13, 10, 14, 11, 15, 16, 17, 12, 19, 20 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -3204, 10, -4 }, { -27032, 10, -4 }, { 13667, 10, -4 }, { -2823, 10, -3 }, { 24876, 10, -4 }, { 24112, 10, -4 }, { -6227, 10, -4 }, { -15434, 10, -4 }, { 6659, 10, -4 }, { -20061, 10, -4 }, { 1618, 10, -3 }, { 14693, 10, -4 }, { -11858, 10, -4 }, { -1053, 10, -3 }, { 4351, 10, -4 }, { -11752, 10, -4 }, { -26148, 10, -4 }, { -11631, 10, -4 }, { 1655, 10, -3 }, { 4733, 10, -4 }, { -31609, 10, -4 }, { 15265, 10, -4 }, { -31117, 10, -4 }, { 21858, 10, -4 } }, y { { 19899, 10, -4 }, { 5448, 10, -4 }, { 19353, 10, -4 }, { -18881, 10, -4 }, { 3571, 10, -4 }, { -23054, 10, -4 }, { 1172, 10, -3 }, { 201, 10, -4 }, { 7559, 10, -4 }, { -8273, 10, -4 }, { -1268, 10, -4 }, { -16276, 10, -4 }, { 18313, 10, -4 }, { -5996, 10, -4 }, { 2375, 10, -4 }, { -12711, 10, -4 }, { -2321, 10, -4 }, { 22479, 10, -4 }, { -18936, 10, -4 }, { -19571, 10, -4 }, { 11245, 10, -4 }, { 2455, 10, -3 }, { -24018, 10, -4 }, { -21228, 10, -4 } }, z { { -10132, 10, -4 }, { -9755, 10, -4 }, { 12148, 10, -4 }, { 3708, 10, -4 }, { -692, 10, -3 }, { -6123, 10, -4 }, { 1136, 10, -4 }, { -3301, 10, -4 }, { 8394, 10, -4 }, { 8555, 10, -4 }, { 342, 10, -4 }, { 1947, 10, -4 }, { 7876, 10, -4 }, { -10871, 10, -4 }, { 17747, 10, -4 }, { 14072, 10, -4 }, { 15447, 10, -4 }, { -14241, 10, -4 }, { 12386, 10, -4 }, { -982, 10, -4 }, { -3429, 10, -4 }, { 4084, 10, -4 }, { 11443, 10, -4 }, { -15406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000167BC00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 156268, 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 { 55865, 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 { "12897270 3 18260835886316724036", "16945 1 18273213131454530056", "20201158 50 18338790118011767698", "20711978 78 18200870772574102787", "21061003 4 18060413612771579304", "23552423 10 18113904814312387818", "2748010 2 18334851732038726139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 377, 10, -2 }, { 226, 10, -2 }, { 103, 10, -2 }, { 9, 10, -1 }, { 42, 10, -2 }, { 6, 10, -2 }, { 19, 10, -1 }, { -52, 10, -2 }, { -56, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { -31, 10, -2 }, { 81, 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 { 402032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 20, 62, 59, 32, 94, 113, 86, 103, 27, 2, 50, 45, 115, 55, 114, 56, 98, 17, 83, 89, 68, 6, 92, 105, 112, 111, 106, 46, 82, 19, 25, 65, 74, 48, 100, 57, 70, 117, 30, 28, 42, 107, 78, 95, 80, 3, 109, 91, 5, 75, 116, 110, 60, 118, 39, 99, 61, 72, 13, 102, 40, 1, 104, 38, 21, 12, 33, 108, 93, 23, 37, 11, 49, 90, 41, 36, 79, 85, 47, 64, 14, 51, 10, 35, 58, 8, 73, 7, 63, 26, 53, 52, 101, 22, 77, 15, 97, 88, 24, 18, 76, 29, 31, 43, 81, 9, 87, 44, 71, 34, 69, 96, 16, 67, 54, 84, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 0.28", "11 0.45", "12 0.34", "18 0.4", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.68", "7 0.28", "8 0.28", "9 0.34" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor" } } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }