PC-Compounds ::= { { id { id cid 11732527 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 5, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 }, { aid 15, value 1 }, { aid 16, value 1 }, { aid 17, value 1 }, { aid 18, value 1 }, { aid 19, value 1 }, { aid 20, value 1 }, { aid 21, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 15, 15, 16, 17, 18, 16, 17, 18, 19, 20, 21, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 23, 24, 25, 26, 27, 26, 28, 27, 28, 29, 29, 29, 30 }, order { single, double, single, single, single, double, double, double, single, single, single, double, double, double, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 11392, 10, -4 }, { -10627, 10, -4 }, { 31975, 10, -4 }, { -9796, 10, -4 }, { -21997, 10, -4 }, { 32203, 10, -4 }, { -22725, 10, -4 }, { -9033, 10, -4 }, { 18455, 10, -4 }, { 19012, 10, -4 }, { -28367, 10, -4 }, { 12325, 10, -4 }, { 1313, 10, -3 }, { -35728, 10, -4 }, { 321, 10, -4 }, { 26151, 10, -4 }, { -13248, 10, -4 }, { -12659, 10, -4 }, { 12538, 10, -4 }, { 1311, 10, -3 }, { -26132, 10, -4 }, { 136, 10, -4 }, { 12555, 10, -4 }, { -6385, 10, -4 }, { -6107, 10, -4 }, { 6033, 10, -4 }, { 6311, 10, -4 }, { -1263, 10, -3 }, { -211, 10, -4 }, { -322, 10, -4 } }, y { { -135, 10, -4 }, { 17, 10, -3 }, { -11406, 10, -4 }, { -27599, 10, -4 }, { 28006, 10, -4 }, { 10615, 10, -4 }, { -27353, 10, -4 }, { 2778, 10, -3 }, { -22246, 10, -4 }, { 21756, 10, -4 }, { 339, 10, -4 }, { -33367, 10, -4 }, { 33048, 10, -4 }, { 424, 10, -4 }, { 4, 10, -4 }, { -337, 10, -4 }, { -22408, 10, -4 }, { 22746, 10, -4 }, { -22667, 10, -4 }, { 2233, 10, -3 }, { 321, 10, -4 }, { 1, 10, -4 }, { -161, 10, -4 }, { -10776, 10, -4 }, { 10934, 10, -4 }, { -1094, 10, -3 }, { 10772, 10, -4 }, { 157, 10, -4 }, { -6, 10, -4 }, { -8, 10, -4 } }, z { { 30605, 10, -4 }, { 30817, 10, -4 }, { 7695, 10, -4 }, { 17216, 10, -4 }, { -586, 10, -4 }, { 7643, 10, -4 }, { -609, 10, -4 }, { 17215, 10, -4 }, { -24006, 10, -4 }, { -24019, 10, -4 }, { -24788, 10, -4 }, { -6014, 10, -4 }, { -6051, 10, -4 }, { -4032, 10, -4 }, { 24448, 10, -4 }, { 567, 10, -3 }, { 6187, 10, -4 }, { 6171, 10, -4 }, { -12804, 10, -4 }, { -12816, 10, -4 }, { -1231, 10, -3 }, { 10091, 10, -4 }, { 1064, 10, -4 }, { 1314, 10, -4 }, { 1306, 10, -4 }, { -7714, 10, -4 }, { -7722, 10, -4 }, { -7472, 10, -4 }, { -165, 10, -2 }, { -27337, 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 "00B3062F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1612643, 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 { 112239, 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 { "10863032 1 18193826261604133922", "11578080 2 15938415582956232356", "12423570 1 18041279954132022887", "13140716 1 18266458891723118403", "16945 1 17896297264055666124", "20600515 1 17758629543688542985", "20691752 17 17829322489045553439", "21330990 113 16897716483162281692", "22344851 341 17696178219417691971", "23419403 2 17833522945717898165", "2748010 2 18052256494502206477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47977, 10, -2 }, { 342, 10, -2 }, { 339, 10, -2 }, { 253, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { 103, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { -15, 10, -2 }, { -49, 10, -2 }, { -11, 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 "2012.11.26" }, value fval { 110728, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, 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 { "28", "1 -0.52", "10 -0.52", "11 -0.52", "12 -0.52", "13 -0.52", "14 -0.52", "15 0.8", "16 0.8", "17 0.8", "18 0.8", "19 0.8", "2 -0.52", "20 0.8", "21 0.8", "22 0.24", "23 0.24", "24 0.24", "25 0.24", "26 0.24", "27 0.24", "28 0.24", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { 7, 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 { "22", "1 1 acceptor", "1 1 anion", "1 10 acceptor", "1 10 anion", "1 11 acceptor", "1 11 anion", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "8 22 23 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }