PC-Compounds ::= { { id { id cid 998 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9 }, aid2 { 9, 3, 4, 5, 9, 10, 11, 6, 12, 7, 13, 8, 14, 8, 15, 16, 17 }, order { double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 23787, 10, -4 }, { 2071, 10, -4 }, { 16089, 10, -4 }, { -4425, 10, -4 }, { -4541, 10, -4 }, { -17535, 10, -4 }, { -17651, 10, -4 }, { -24147, 10, -4 }, { 26353, 10, -4 }, { 17965, 10, -4 }, { 17858, 10, -4 }, { 624, 10, -4 }, { 414, 10, -4 }, { -22593, 10, -4 }, { -228, 10, -2 }, { -34354, 10, -4 }, { 36841, 10, -4 } }, y { { 579, 10, -4 }, { -182, 10, -4 }, { -368, 10, -4 }, { 11981, 10, -4 }, { -12171, 10, -4 }, { 12156, 10, -4 }, { -11997, 10, -4 }, { 167, 10, -4 }, { -163, 10, -4 }, { 8253, 10, -4 }, { -9332, 10, -4 }, { 21391, 10, -4 }, { -21714, 10, -4 }, { 21627, 10, -4 }, { -21332, 10, -4 }, { 302, 10, -4 }, { -649, 10, -4 } }, z { { -12686, 10, -4 }, { 5268, 10, -4 }, { 10365, 10, -4 }, { 3167, 10, -4 }, { 2607, 10, -4 }, { -1594, 10, -4 }, { -2156, 10, -4 }, { -4256, 10, -4 }, { -715, 10, -4 }, { 16868, 10, -4 }, { 16422, 10, -4 }, { 5186, 10, -4 }, { 4185, 10, -4 }, { -3234, 10, -4 }, { -4235, 10, -4 }, { -7967, 10, -4 }, { 2694, 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 "000003E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 173365, 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 { "12716758 59 18342174423486747546", "12897270 3 18412546526455307710", "15775835 57 17603590716133084140", "16714656 1 18411135835830608579", "16945 1 18411128139317792515", "20201158 50 17560802113152591614", "20645464 45 17845070987321363802", "20653085 51 17458919153656363516", "21040471 1 18195232339571185233", "23552423 10 18261385710623222298", "2748010 2 17977930604108340499", "29004967 10 16271921631936665946", "369184 2 18412819187969229450", "5084963 1 17677318425183256122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 359, 10, -2 }, { 128, 10, -2 }, { 94, 10, -2 }, { 132, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { -1, 10, -2 }, { 85, 10, -2 }, { -71, 10, -2 }, { -5, 10, -2 }, { 5, 10, -1 }, { -1, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 367532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1031, 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, 4, 2, 6, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.06", "2 -0.14", "3 0.2", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.45" } }, { 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 { 2, 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", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 9, 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 2 } } }