PC-Compounds ::= { { id { id cid 11269 }, 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 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 4, 9, 5, 6, 10, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, 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 }, conformers { { x { { 203, 10, -4 }, { -12514, 10, -4 }, { 13235, 10, -4 }, { -1817, 10, -4 }, { -16123, 10, -4 }, { -24721, 10, -4 }, { 16199, 10, -4 }, { 25539, 10, -4 }, { 1693, 10, -4 }, { -10549, 10, -4 }, { 12112, 10, -4 }, { -11156, 10, -4 }, { 6139, 10, -4 }, { -1888, 10, -4 }, { -18457, 10, -4 }, { -24932, 10, -4 }, { -8008, 10, -4 }, { -22241, 10, -4 }, { -28687, 10, -4 }, { -32799, 10, -4 }, { 25823, 10, -4 }, { 863, 10, -3 }, { 16575, 10, -4 }, { 24904, 10, -4 }, { 26691, 10, -4 }, { 34692, 10, -4 } }, y { { -4305, 10, -4 }, { 4632, 10, -4 }, { 2337, 10, -4 }, { -18298, 10, -4 }, { 77, 10, -2 }, { -1286, 10, -4 }, { 15891, 10, -4 }, { -6671, 10, -4 }, { -5771, 10, -4 }, { 14197, 10, -4 }, { 3995, 10, -4 }, { -22905, 10, -4 }, { -25146, 10, -4 }, { -1794, 10, -3 }, { -1403, 10, -4 }, { 14202, 10, -4 }, { 12925, 10, -4 }, { -411, 10, -3 }, { -10082, 10, -4 }, { 6105, 10, -4 }, { 1987, 10, -3 }, { 23343, 10, -4 }, { 15015, 10, -4 }, { -15668, 10, -4 }, { -9716, 10, -4 }, { -1457, 10, -4 } }, z { { 3308, 10, -4 }, { 1736, 10, -4 }, { -2251, 10, -4 }, { -2769, 10, -4 }, { -12823, 10, -4 }, { 8907, 10, -4 }, { 4297, 10, -4 }, { -406, 10, -4 }, { 14104, 10, -4 }, { 6722, 10, -4 }, { -13034, 10, -4 }, { 555, 10, -4 }, { 334, 10, -4 }, { -13708, 10, -4 }, { -18432, 10, -4 }, { -13288, 10, -4 }, { -17964, 10, -4 }, { 1919, 10, -3 }, { 3747, 10, -4 }, { 9369, 10, -4 }, { 894, 10, -4 }, { 1689, 10, -4 }, { 15207, 10, -4 }, { -6598, 10, -4 }, { 10051, 10, -4 }, { -3422, 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 "00002C0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 142454, 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 { 1523, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 17531536498076496753", "15310529 11 17458350736452225702", "20096714 4 18412828009911222096", "21040471 1 18340772653582929856", "23235685 24 18202007620426299608", "24536 1 17917142922376418424", "29004967 10 18269561541743408690", "5084963 1 17967541163612279785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 327, 10, -2 }, { 154, 10, -2 }, { 98, 10, -2 }, { 25, 10, -2 }, { 24, 10, -2 }, { 16, 10, -2 }, { -26, 10, -2 }, { -36, 10, -2 }, { 43, 10, -2 }, { 6, 10, -2 }, { -54, 10, -2 }, { -16, 10, -2 }, { 35, 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 { 291218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 111, 10, 0 } } } } }, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { "3", "1 4 hydrophobe", "3 2 5 6 hydrophobe", "3 3 7 8 hydrophobe" } } }, count { heavy-atom 8, 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 } } }