PC-Compounds ::= { { id { id cid 59069839 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { o, o, o, o, c, c, c, c, h, h, h, h }, isotope { { aid 7, value 13 }, { aid 9, value 2 }, { aid 10, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6 }, aid2 { 7, 11, 8, 12, 7, 8, 6, 7, 9, 8, 10 }, order { single, single, single, single, double, double, double, single, single, single, single } }, stereo { planar { left 5, ltop 7, lbottom 9, right 6, rtop 8, rbottom 10, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { 2389, 10, -3 }, { -2662, 10, -3 }, { 1287, 10, -3 }, { -9172, 10, -4 }, { 5949, 10, -4 }, { -7312, 10, -4 }, { 14411, 10, -4 }, { -14016, 10, -4 }, { 11077, 10, -4 }, { -13256, 10, -4 }, { 29424, 10, -4 }, { -31532, 10, -4 } }, y { { -514, 10, -4 }, { -526, 10, -4 }, { -8915, 10, -4 }, { -11708, 10, -4 }, { 11897, 10, -4 }, { 11518, 10, -4 }, { -192, 10, -4 }, { -1559, 10, -4 }, { 21434, 10, -4 }, { 20574, 10, -4 }, { -8595, 10, -4 }, { -8988, 10, -4 } }, z { { 7646, 10, -4 }, { -2929, 10, -4 }, { -10395, 10, -4 }, { 6607, 10, -4 }, { -1324, 10, -4 }, { 469, 10, -4 }, { -197, 10, -3 }, { 1896, 10, -4 }, { -202, 10, -3 }, { 704, 10, -4 }, { 7093, 10, -4 }, { -2214, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385558F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208212, 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 { 30565, 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 { "15310529 11 16081382872386702677", "18185500 45 17822008709522549250", "21040471 1 17759247292860778804", "24536 1 18269573735013143625", "29004967 10 18131635590408847489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 14116, 10, -2 }, { 288, 10, -2 }, { 119, 10, -2 }, { 81, 10, -2 }, { 38, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { -41, 10, -2 }, { -1, 10, -1 }, { 5, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { -14, 10, -2 }, { 17, 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 { 275367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "10 0.15", "11 0.5", "12 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.14", "6 -0.14", "7 0.71", "8 0.71", "9 0.15" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 7 anion", "3 2 4 8 anion" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }