PC-Compounds ::= { { id { id cid 7767 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 7, 20, 8, 21, 4, 5, 6, 7, 9, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 30327, 10, -4 }, { -32865, 10, -4 }, { -92, 10, -4 }, { 8389, 10, -4 }, { -13886, 10, -4 }, { 5047, 10, -4 }, { 22504, 10, -4 }, { -19424, 10, -4 }, { 8594, 10, -4 }, { 5005, 10, -4 }, { -14695, 10, -4 }, { -20253, 10, -4 }, { -2022, 10, -4 }, { 6691, 10, -4 }, { 14321, 10, -4 }, { 22586, 10, -4 }, { 27584, 10, -4 }, { -19313, 10, -4 }, { -14235, 10, -4 }, { 30495, 10, -4 }, { -36238, 10, -4 } }, y { { -12672, 10, -4 }, { -8721, 10, -4 }, { 7584, 10, -4 }, { -3149, 10, -4 }, { 5835, 10, -4 }, { 20622, 10, -4 }, { -1974, 10, -4 }, { -7525, 10, -4 }, { -3281, 10, -4 }, { -13065, 10, -4 }, { 6552, 10, -4 }, { 13811, 10, -4 }, { 28558, 10, -4 }, { 21208, 10, -4 }, { 23221, 10, -4 }, { -2657, 10, -4 }, { 7243, 10, -4 }, { -8269, 10, -4 }, { -1613, 10, -3 }, { -11811, 10, -4 }, { -17226, 10, -4 } }, z { { -1976, 10, -4 }, { -1504, 10, -4 }, { 2809, 10, -4 }, { -2363, 10, -4 }, { -1725, 10, -4 }, { -1371, 10, -4 }, { 3163, 10, -4 }, { 2967, 10, -4 }, { -13343, 10, -4 }, { 768, 10, -4 }, { -12656, 10, -4 }, { 2319, 10, -4 }, { 1347, 10, -4 }, { -12193, 10, -4 }, { 382, 10, -3 }, { 1409, 10, -3 }, { 22, 10, -3 }, { 13892, 10, -4 }, { -1289, 10, -4 }, { -11661, 10, -4 }, { 1792, 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 "00001E5700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 119468, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 18341317938467660288", "14128692 85 18335990830226939316", "14390081 3 8646773291758329587", "20653085 51 7925622349741998190", "23552423 10 18187370870198055558", "23552449 1 18193835947119798996", "23552449 11 18340769363664406793", "29004967 10 18412543227741128312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14792, 10, -2 }, { 42, 10, -1 }, { 161, 10, -2 }, { 64, 10, -2 }, { 68, 10, -2 }, { 83, 10, -2 }, { -1, 10, -2 }, { -26, 10, -1 }, { 11, 10, -2 }, { -41, 10, -2 }, { 8, 10, -2 }, { -2, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 262124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 982, 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 { 2, 27, 33, 21, 11, 30, 16, 17, 1, 29, 24, 34, 14, 8, 26, 4, 9, 7, 18, 19, 28, 12, 31, 5, 3, 6, 32, 10, 20, 22, 15, 25, 23, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.68", "2 -0.68", "20 0.4", "21 0.4", "3 -0.81", "4 0.27", "5 0.27", "6 0.27", "7 0.28", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 cation" } } }, count { heavy-atom 8, 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 1 } } }