PC-Compounds ::= { { id { id cid 586 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, n, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 9, 18, 9, 6, 7, 8, 8, 15, 16, 8, 17, 9, 10, 11, 12, 13, 14 }, order { single, single, double, single, single, single, single, single, single, double, 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 { { 29551, 10, -4 }, { 14662, 10, -4 }, { -5505, 10, -4 }, { -26825, 10, -4 }, { -13674, 10, -4 }, { 7512, 10, -4 }, { -7951, 10, -4 }, { -15112, 10, -4 }, { 17341, 10, -4 }, { 1123, 10, -3 }, { 6771, 10, -4 }, { 646, 10, -4 }, { -9812, 10, -4 }, { -16514, 10, -4 }, { -28698, 10, -4 }, { -34214, 10, -4 }, { -22162, 10, -4 }, { 35857, 10, -4 } }, y { { -4391, 10, -4 }, { 437, 10, -4 }, { 5168, 10, -4 }, { 107, 10, -4 }, { -17387, 10, -4 }, { 1847, 10, -4 }, { 19372, 10, -4 }, { -4512, 10, -4 }, { -641, 10, -4 }, { 9982, 10, -4 }, { -7169, 10, -4 }, { 2555, 10, -3 }, { 21203, 10, -4 }, { 2286, 10, -3 }, { 992, 10, -3 }, { -6339, 10, -4 }, { -22151, 10, -4 }, { -6055, 10, -4 } }, z { { -297, 10, -3 }, { 13508, 10, -4 }, { -3703, 10, -4 }, { 5093, 10, -4 }, { -2336, 10, -4 }, { -9467, 10, -4 }, { -1268, 10, -4 }, { -468, 10, -4 }, { 1611, 10, -4 }, { -15789, 10, -4 }, { -1564, 10, -3 }, { -4092, 10, -4 }, { 9368, 10, -4 }, { -7133, 10, -4 }, { 6751, 10, -4 }, { 7699, 10, -4 }, { 899, 10, -4 }, { 4359, 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 "0000024A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 196128, 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 { 30552, 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 { "16714656 1 18409452466174593031", "18185500 45 18040994089456077451", "20653091 64 17901952168622063337", "21040471 1 17977094665553849460", "23552333 60 17312816082890989472", "29004967 10 15719389550998692300", "5084963 1 17917424306958420708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15853, 10, -2 }, { 334, 10, -2 }, { 142, 10, -2 }, { 91, 10, -2 }, { 9, 10, -1 }, { 33, 10, -2 }, { 13, 10, -2 }, { -74, 10, -2 }, { 38, 10, -2 }, { -79, 10, -2 }, { -13, 10, -2 }, { 28, 10, -2 }, { 2, 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 { 298877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 971, 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, 13, 3, 15, 6, 7, 5, 9, 14, 8, 12, 11, 10, 4, 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 { "13", "1 -0.65", "15 0.4", "16 0.4", "17 0.4", "18 0.5", "2 -0.57", "3 -0.79", "4 -0.85", "5 -0.85", "6 0.43", "7 0.37", "8 0.55", "9 0.66" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 1 2 9 anion", "4 3 4 5 8 cation" } } }, 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 1 } } }