PC-Compounds ::= { { id { id cid 6613 }, 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, 27, 28, 29, 30, 31, 32 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 26, 9, 29, 12, 15, 32, 15, 12, 13, 25, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 14, 27, 28, 15, 30, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 12, bottom 7, below 16, parity counterclockwise, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -27529, 10, -4 }, { -11073, 10, -4 }, { -4849, 10, -4 }, { 30808, 10, -4 }, { 31511, 10, -4 }, { 7332, 10, -4 }, { -19812, 10, -4 }, { -16583, 10, -4 }, { -8103, 10, -4 }, { -32442, 10, -4 }, { -22943, 10, -4 }, { -4266, 10, -4 }, { 203, 10, -2 }, { 27534, 10, -4 }, { 30116, 10, -4 }, { -15327, 10, -4 }, { 1113, 10, -4 }, { -612, 10, -3 }, { -411, 10, -2 }, { -35178, 10, -4 }, { -30818, 10, -4 }, { -25998, 10, -4 }, { -31191, 10, -4 }, { -1421, 10, -3 }, { 6858, 10, -4 }, { -27892, 10, -4 }, { 26061, 10, -4 }, { 19057, 10, -4 }, { -9919, 10, -4 }, { 21476, 10, -4 }, { 37194, 10, -4 }, { 32493, 10, -4 } }, y { { -16944, 10, -4 }, { 28794, 10, -4 }, { -21185, 10, -4 }, { 1613, 10, -3 }, { 7907, 10, -4 }, { -12229, 10, -4 }, { 6018, 10, -4 }, { -8196, 10, -4 }, { 1581, 10, -3 }, { 11325, 10, -4 }, { 554, 10, -3 }, { -14698, 10, -4 }, { -17115, 10, -4 }, { -7251, 10, -4 }, { 6094, 10, -4 }, { -7829, 10, -4 }, { 12509, 10, -4 }, { 1673, 10, -3 }, { 4836, 10, -4 }, { 2134, 10, -3 }, { 1192, 10, -3 }, { 15361, 10, -4 }, { -1275, 10, -4 }, { 2403, 10, -4 }, { -6646, 10, -4 }, { -18752, 10, -4 }, { -18916, 10, -4 }, { -26688, 10, -4 }, { 28577, 10, -4 }, { -552, 10, -3 }, { -11368, 10, -4 }, { 24816, 10, -4 } }, z { { 3338, 10, -4 }, { -1963, 10, -4 }, { -1075, 10, -3 }, { -8793, 10, -4 }, { 12359, 10, -4 }, { 685, 10, -3 }, { 455, 10, -4 }, { 5944, 10, -4 }, { 306, 10, -3 }, { 7652, 10, -4 }, { -14634, 10, -4 }, { -32, 10, -3 }, { 2765, 10, -4 }, { -6309, 10, -4 }, { 344, 10, -4 }, { 16829, 10, -4 }, { -1806, 10, -4 }, { 13791, 10, -4 }, { 5926, 10, -4 }, { 4149, 10, -4 }, { 18473, 10, -4 }, { -18421, 10, -4 }, { -16946, 10, -4 }, { -20445, 10, -4 }, { 15322, 10, -4 }, { -62, 10, -2 }, { 11903, 10, -4 }, { -241, 10, -3 }, { -11611, 10, -4 }, { -15284, 10, -4 }, { -9412, 10, -4 }, { -4557, 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 "000019D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 246082, 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 { 50813, 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 { "10498660 4 18335989739410994692", "11132069 177 18410576184501813049", "12932764 1 17677054529471245394", "13618510 140 18334577945259171420", "13693222 7 18408039602591802318", "13764800 53 18334023782370883979", "13897977 150 18411980247786401809", "14251711 518 18409725205472881078", "14386348 128 18340779169085390712", "15775835 57 18340776965840890864", "16945 1 18192145988899425491", "17802600 8 18267018354263348218", "18186145 218 18340488854907586382", "19973954 147 18337113354421479386", "20304884 271 18051131389269853817", "21524375 3 18269556035590326803", "22802520 49 18201730504926082750", "230 275 18408598141846023202", "23557571 272 18130228267234031702", "2748010 2 18412267241785577167", "44154327 71 18336561433775522493", "537710 114 18410856572941721721", "8050 44 18335975428579743324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27437, 10, -2 }, { 545, 10, -2 }, { 249, 10, -2 }, { 107, 10, -2 }, { 23, 10, -1 }, { 4, 10, -1 }, { -19, 10, -2 }, { 156, 10, -2 }, { 29, 10, -2 }, { -27, 10, -2 }, { -17, 10, -2 }, { -1, 10, -1 }, { 5, 10, -2 }, { -3, 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 { 528904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 79, 13, 50, 35, 99, 36, 48, 90, 32, 77, 84, 18, 52, 24, 94, 88, 73, 3, 76, 93, 97, 72, 82, 87, 12, 95, 81, 19, 43, 10, 62, 31, 70, 86, 92, 16, 58, 4, 38, 64, 98, 83, 22, 45, 63, 33, 71, 15, 21, 46, 2, 54, 89, 55, 7, 68, 65, 91, 6, 39, 85, 11, 53, 69, 56, 74, 27, 61, 17, 9, 37, 59, 29, 26, 28, 42, 67, 14, 78, 96, 57, 5, 40, 60, 41, 8, 44, 25, 47, 30, 80, 51, 23, 20, 66, 49, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "12 0.57", "13 0.3", "14 0.06", "15 0.66", "2 -0.68", "25 0.37", "26 0.4", "29 0.4", "3 -0.57", "32 0.5", "4 -0.65", "5 -0.57", "6 -0.73", "8 0.34", "9 0.28" } }, { 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 { 7, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 15 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }