PC-Compounds ::= { { id { id cid 22887327 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 9, 9, 10 }, aid2 { 7, 17, 7, 18, 8, 19, 9, 20, 10, 7, 8, 9, 11, 10, 12, 13, 14, 15, 16 }, order { single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -11087, 10, -4 }, { -11949, 10, -4 }, { 21319, 10, -4 }, { 28613, 10, -4 }, { -27202, 10, -4 }, { 5209, 10, -4 }, { -937, 10, -3 }, { 8282, 10, -4 }, { 15291, 10, -4 }, { -19105, 10, -4 }, { 6726, 10, -4 }, { 122, 10, -3 }, { 7665, 10, -4 }, { 13, 10, -1 }, { 14967, 10, -4 }, { -18482, 10, -4 }, { -20634, 10, -4 }, { -21524, 10, -4 }, { 22604, 10, -4 }, { 34366, 10, -4 } }, y { { 6048, 10, -4 }, { 17315, 10, -4 }, { -17738, 10, -4 }, { 7902, 10, -4 }, { -11576, 10, -4 }, { 643, 10, -4 }, { 4898, 10, -4 }, { -13429, 10, -4 }, { 10998, 10, -4 }, { -5061, 10, -4 }, { 267, 10, -4 }, { -20821, 10, -4 }, { -13506, 10, -4 }, { 21001, 10, -4 }, { 11326, 10, -4 }, { -6235, 10, -4 }, { 6352, 10, -4 }, { 18956, 10, -4 }, { -26581, 10, -4 }, { 14771, 10, -4 } }, z { { -13892, 10, -4 }, { 655, 10, -3 }, { 1318, 10, -4 }, { 1586, 10, -4 }, { -323, 10, -4 }, { 3177, 10, -4 }, { 93, 10, -4 }, { -2389, 10, -4 }, { -2318, 10, -4 }, { 6199, 10, -4 }, { 14058, 10, -4 }, { 1509, 10, -4 }, { -13325, 10, -4 }, { 1495, 10, -4 }, { -13261, 10, -4 }, { 17163, 10, -4 }, { -15694, 10, -4 }, { 6144, 10, -4 }, { -2518, 10, -4 }, { -2192, 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 "015D3B9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100093, 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 { 45782, 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 { "12897270 3 18337392737490439685", "137420 1 15971898194771369861", "16945 1 18263374748611554561", "20201158 50 18261389000705567971", "20711978 78 18130790027307243998", "23552423 10 18334301933042926722", "24536 1 18267570330332748112", "29004967 10 18336552732340092321", "5084963 1 17967530220378695776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17645, 10, -2 }, { 338, 10, -2 }, { 168, 10, -2 }, { 83, 10, -2 }, { 36, 10, -2 }, { 24, 10, -2 }, { 18, 10, -2 }, { 53, 10, -2 }, { -24, 10, -2 }, { 39, 10, -2 }, { -9, 10, -2 }, { -26, 10, -2 }, { -14, 10, -2 }, { -1, 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 { 334081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 108, 10, 0 } } } } }, 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 { 1, 31, 21, 9, 42, 32, 40, 18, 33, 4, 2, 34, 19, 44, 35, 20, 45, 36, 25, 29, 13, 24, 28, 26, 39, 43, 3, 7, 41, 15, 16, 38, 14, 11, 46, 17, 37, 6, 27, 30, 23, 8, 22, 12, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.45", "16 0.06", "17 0.4", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "7 0.62", "8 0.28", "9 0.28" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor" } } }, count { heavy-atom 10, 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 } } }