PC-Compounds ::= { { id { id cid 68696052 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9 }, aid2 { 7, 5, 14, 10, 6, 7, 10, 6, 8, 11, 9, 9, 12, 13 }, order { single, single, single, triple, single, double, single, double, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { 23464, 10, -4 }, { -3033, 10, -3 }, { 2748, 10, -3 }, { 5656, 10, -4 }, { -18504, 10, -4 }, { -646, 10, -3 }, { 5728, 10, -4 }, { -18431, 10, -4 }, { -6316, 10, -4 }, { 17712, 10, -4 }, { -6576, 10, -4 }, { -27782, 10, -4 }, { -6533, 10, -4 }, { -2852, 10, -3 } }, y { { 2129, 10, -3 }, { -10518, 10, -4 }, { -17914, 10, -4 }, { -3907, 10, -4 }, { -3781, 10, -4 }, { -10817, 10, -4 }, { 10042, 10, -4 }, { 10169, 10, -4 }, { 1708, 10, -3 }, { -11645, 10, -4 }, { -21699, 10, -4 }, { 15703, 10, -4 }, { 2795, 10, -3 }, { -20074, 10, -4 } }, z { { 5, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041837F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 204631, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, 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 { "12423570 1 17101737140453576492", "13380535 76 18119242019979101602", "14128692 85 18339085895424454166", "161256 15 18410014355371487940", "16945 1 18194402422982732037", "19021347 11 18265897037197555524", "193761 8 18410575054677935813", "19973954 147 18411135805660615304", "20645477 70 18339072792002103831", "21040471 1 17257935321421531493", "21501502 16 18412267224542462977", "23235685 24 18048309234905418785", "23552423 10 18334858311654050668", "241688 4 18335983047614525185", "2748010 2 18409163303301602013", "5084963 1 18201152165872607987", "528862 383 18263635320240930928", "68250623 7 18412551998090843769", "7364860 26 18342459261792103044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 20688, 10, -2 }, { 389, 10, -2 }, { 235, 10, -2 }, { 63, 10, -2 }, { 48, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 0, 10, 0 }, { -174, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -8, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 412115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 1251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "14", "1 -0.08", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.45", "2 -0.53", "3 -0.56", "4 0.07", "5 0.08", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 0, 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 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, 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 3 } } }