PC-Compounds ::= { { id { id cid 15413 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 6, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, order { 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 }, conformers { { x { { 7559, 10, -4 }, { -3885, 10, -4 }, { -3446, 10, -4 }, { -16283, 10, -4 }, { -3537, 10, -4 }, { 19593, 10, -4 }, { -1122, 10, -4 }, { -13113, 10, -4 }, { 3963, 10, -4 }, { -16378, 10, -4 }, { -16316, 10, -4 }, { -25525, 10, -4 }, { 3855, 10, -4 }, { -13224, 10, -4 }, { -1243, 10, -4 }, { 20946, 10, -4 }, { 21016, 10, -4 }, { 2778, 10, -3 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { -12545, 10, -4 }, { -83, 10, -4 }, { 12624, 10, -4 }, { 4, 10, -4 }, { -21444, 10, -4 }, { -14182, 10, -4 }, { -11935, 10, -4 }, { 8665, 10, -4 }, { -8888, 10, -4 }, { -9, 10, -3 }, { 12129, 10, -4 }, { 14255, 10, -4 }, { 2148, 10, -3 }, { 8999, 10, -4 }, { -9078, 10, -4 }, { 91, 10, -4 } }, z { { 8347, 10, -4 }, { -195, 10, -4 }, { -8909, 10, -4 }, { 8721, 10, -4 }, { -8797, 10, -4 }, { 833, 10, -4 }, { -2949, 10, -4 }, { -13815, 10, -4 }, { -16951, 10, -4 }, { 15324, 10, -4 }, { 15248, 10, -4 }, { 2851, 10, -4 }, { -16861, 10, -4 }, { -13664, 10, -4 }, { -2762, 10, -4 }, { -5211, 10, -4 }, { -5068, 10, -4 }, { 8117, 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 "00003C3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 208596, 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 { 10148, 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 { "137420 1 12945054571480778807", "139733 1 15410903924469200089", "16714656 1 18410863161241887532", "20096714 4 15841555141199256682", "21040471 1 17489598843596207690", "24536 1 16951663845222569112", "29004967 10 17604153726015437896", "5943 1 14781551092371001495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 11761, 10, -2 }, { 188, 10, -2 }, { 116, 10, -2 }, { 109, 10, -2 }, { 63, 10, -2 }, { 1, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { 57, 10, -2 }, { -16, 10, -2 }, { -49, 10, -2 }, { -19, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 208522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.56", "2 0.28", "6 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 { 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 { "2", "1 1 acceptor", "4 2 3 4 5 hydrophobe" } } }, count { heavy-atom 6, 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 } } }