PC-Compounds ::= { { id { id cid 215436 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 8, 11, 8, 4, 6, 13, 7, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 12, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -17596, 10, -4 }, { -8289, 10, -4 }, { 27458, 10, -4 }, { 22083, 10, -4 }, { 5959, 10, -4 }, { 18226, 10, -4 }, { 8947, 10, -4 }, { -6774, 10, -4 }, { 22178, 10, -4 }, { -513, 10, -4 }, { -30645, 10, -4 }, { -41035, 10, -4 }, { 37551, 10, -4 }, { 33065, 10, -4 }, { 18284, 10, -4 }, { 18275, 10, -4 }, { 4717, 10, -4 }, { -6879, 10, -4 }, { -6882, 10, -4 }, { -31814, 10, -4 }, { -31823, 10, -4 }, { -51147, 10, -4 }, { -3985, 10, -3 }, { -39842, 10, -4 } }, y { { -1022, 10, -4 }, { 19929, 10, -4 }, { -2851, 10, -4 }, { -15168, 10, -4 }, { 1012, 10, -4 }, { 7191, 10, -4 }, { -12745, 10, -4 }, { 7572, 10, -4 }, { 21384, 10, -4 }, { -24048, 10, -4 }, { 4878, 10, -4 }, { -6131, 10, -4 }, { -2045, 10, -4 }, { 22575, 10, -4 }, { 26472, 10, -4 }, { 26465, 10, -4 }, { -33676, 10, -4 }, { -23809, 10, -4 }, { -23805, 10, -4 }, { 11098, 10, -4 }, { 11092, 10, -4 }, { -1969, 10, -4 }, { -12551, 10, -4 }, { -12543, 10, -4 } }, z { { 0, 10, 0 }, { -12, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { -9, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { -8, 10, -4 }, { 1, 10, -3 }, { -7, 10, -4 }, { 4, 10, -4 }, { 13, 10, -4 }, { 16, 10, -4 }, { 17, 10, -4 }, { -8866, 10, -4 }, { 8887, 10, -4 }, { -1, 10, -3 }, { 8896, 10, -4 }, { -8907, 10, -4 }, { 8944, 10, -4 }, { -894, 10, -3 }, { 15, 10, -4 }, { -8779, 10, -4 }, { 8808, 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 "0003498C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 103412, 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 { 20297, 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 { "10219947 1 18409169939305460617", "11471102 20 18410006598971683845", "12897270 3 18337108969222771541", "13380535 76 18339358694751888594", "14251717 144 18411694418129473967", "14325111 11 18410575110854973281", "16945 1 18410573959650796134", "17990270 104 18194683670289272275", "193761 8 17978511163269458822", "20201158 50 18334295327821192387", "20645477 70 18412539891263903919", "21040471 1 18338517572646351936", "23552423 10 18337112237751029437", "2748010 2 18194130839342084366", "5084963 1 18130787811272703320", "581208 293 18340198678590832465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22525, 10, -2 }, { 499, 10, -2 }, { 226, 10, -2 }, { 59, 10, -2 }, { 501, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 0, 10, 0 }, { -105, 10, -2 }, { 0, 10, 0 }, { 2, 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 "2012.01.18" }, value fval { 458973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 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 "2010.05.05" }, value ivec { 1, 3, 4, 6, 7, 5, 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 { "12", "1 -0.43", "10 0.18", "11 0.28", "13 0.27", "2 -0.57", "3 0.3", "4 -0.71", "5 -0.09", "6 -0.33", "7 0.11", "8 0.81", "9 0.18" } }, { 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 { "4", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 12, 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 2 } } }