PC-Compounds ::= { { id { id cid 6904 }, 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 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 10, bottom 7, below 14, parity counterclockwise, 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 { { -1273, 10, -4 }, { -27455, 10, -4 }, { 2419, 10, -4 }, { -38385, 10, -4 }, { 27372, 10, -4 }, { 38129, 10, -4 }, { -4813, 10, -4 }, { -19853, 10, -4 }, { 4569, 10, -4 }, { -2438, 10, -3 }, { 19474, 10, -4 }, { 24196, 10, -4 }, { -3093, 10, -4 }, { -22309, 10, -4 }, { 2313, 10, -4 }, { -22616, 10, -4 }, { -19398, 10, -4 }, { -735, 10, -3 }, { 22076, 10, -4 }, { 19127, 10, -4 }, { -25409, 10, -4 }, { 3892, 10, -4 }, { -40991, 10, -4 }, { 39751, 10, -4 } }, y { { 8509, 10, -4 }, { 12377, 10, -4 }, { -18187, 10, -4 }, { -4615, 10, -4 }, { -9811, 10, -4 }, { 9995, 10, -4 }, { 4464, 10, -4 }, { 1207, 10, -4 }, { -6667, 10, -4 }, { -2039, 10, -4 }, { -3332, 10, -4 }, { 8101, 10, -4 }, { 13342, 10, -4 }, { -7041, 10, -4 }, { -948, 10, -3 }, { 6423, 10, -4 }, { -10932, 10, -4 }, { 15635, 10, -4 }, { 5688, 10, -4 }, { 17369, 10, -4 }, { 19952, 10, -4 }, { -1564, 10, -3 }, { -6584, 10, -4 }, { 12909, 10, -4 } }, z { { 16716, 10, -4 }, { 7494, 10, -4 }, { 6674, 10, -4 }, { -11232, 10, -4 }, { 5856, 10, -4 }, { -8363, 10, -4 }, { 3523, 10, -4 }, { 2897, 10, -4 }, { -1385, 10, -4 }, { -11342, 10, -4 }, { -1031, 10, -4 }, { -9808, 10, -4 }, { -2688, 10, -4 }, { 9674, 10, -4 }, { -11715, 10, -4 }, { -18062, 10, -4 }, { -15278, 10, -4 }, { 19332, 10, -4 }, { -20255, 10, -4 }, { -7032, 10, -4 }, { 1749, 10, -4 }, { 15944, 10, -4 }, { -20391, 10, -4 }, { 773, 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 "00001AF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 146949, 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 { 55866, 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 { "10857977 72 16558170653738522107", "12119455 92 17240753012927930382", "12932764 1 17775287136121933409", "14128692 85 17131829923550220001", "14390081 3 15719384015170852885", "14897335 6 18187926235529382598", "15775835 57 18339653269136492892", "16945 1 18202001066084809219", "18186145 218 18259992547881436094", "20281407 28 15841832269985620455", "20645464 45 15574718027424811656", "20711985 344 14188190842043404274", "20715346 28 16153718608512039802", "20871999 31 17203613687753600581", "21293036 1 18059858410564548268", "21499 59 18187649132322996726", "22096605 113 17749102331025546917", "228727 97 18201723950568345923", "23211744 41 16515692121505697515", "23382010 3 18266453381132397620", "23402539 116 17775289340004847068", "23552423 10 18056203475063711239", "3248919 1 18408603634581817059", "449060 23 16558741352060761573", "5084963 1 18340769217841253626", "528716 315 17703794729836785213", "57812782 119 16588022407175026567" } }, { 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 }, { 559, 10, -2 }, { 125, 10, -2 }, { 123, 10, -2 }, { 9, 10, -2 }, { 35, 10, -2 }, { 28, 10, -2 }, { -159, 10, -2 }, { -18, 10, -1 }, { -8, 10, -1 }, { -1, 10, -2 }, { 81, 10, -2 }, { -21, 10, -2 }, { -52, 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 { 40184, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1297, 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 { 1, 76, 25, 3, 52, 59, 49, 45, 82, 4, 24, 17, 101, 13, 67, 42, 43, 103, 80, 56, 50, 68, 79, 62, 74, 31, 93, 27, 6, 61, 32, 91, 19, 64, 90, 12, 16, 48, 65, 15, 66, 94, 88, 36, 73, 89, 23, 9, 85, 54, 37, 11, 34, 21, 14, 71, 84, 40, 55, 98, 10, 41, 28, 87, 53, 86, 2, 102, 75, 97, 38, 47, 7, 77, 81, 51, 5, 96, 22, 92, 70, 95, 26, 46, 72, 78, 99, 30, 8, 18, 100, 39, 83, 60, 33, 63, 57, 35, 69, 29, 44, 20, 58 } } } } }, 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 } } }