PC-Compounds ::= { { id { id cid 70627394 }, 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 }, element { i, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 14, 11, 12, 8, 14, 11, 6, 7, 11, 9, 15, 10, 16, 9, 10, 17, 18, 13, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -60287, 10, -4 }, { 28352, 10, -4 }, { -33539, 10, -4 }, { 28525, 10, -4 }, { 7843, 10, -4 }, { 1832, 10, -4 }, { -54, 10, -4 }, { -19969, 10, -4 }, { -12073, 10, -4 }, { -13959, 10, -4 }, { 22341, 10, -4 }, { 42667, 10, -4 }, { 47397, 10, -4 }, { -39077, 10, -4 }, { 7587, 10, -4 }, { 4426, 10, -4 }, { -16075, 10, -4 }, { -20061, 10, -4 }, { 46397, 10, -4 }, { 46352, 10, -4 }, { 43577, 10, -4 }, { 4362, 10, -3 }, { 5832, 10, -3 }, { -36028, 10, -4 }, { -3623, 10, -3 } }, y { { 8963, 10, -4 }, { 5739, 10, -4 }, { -2177, 10, -4 }, { -1728, 10, -3 }, { -5415, 10, -4 }, { 7171, 10, -4 }, { -16914, 10, -4 }, { -3238, 10, -4 }, { 8261, 10, -4 }, { -15826, 10, -4 }, { -6552, 10, -4 }, { 594, 10, -3 }, { 20321, 10, -4 }, { 11007, 10, -4 }, { 16387, 10, -4 }, { -26817, 10, -4 }, { 18342, 10, -4 }, { -24817, 10, -4 }, { 784, 10, -4 }, { 831, 10, -4 }, { 25648, 10, -4 }, { 25602, 10, -4 }, { 20846, 10, -4 }, { 16532, 10, -4 }, { 16382, 10, -4 } }, z { { -231, 10, -4 }, { -7, 10, -4 }, { 74, 10, -4 }, { -66, 10, -4 }, { 13, 10, -4 }, { 48, 10, -4 }, { -1, 10, -4 }, { 54, 10, -4 }, { 68, 10, -4 }, { 2, 10, -3 }, { -24, 10, -4 }, { -42, 10, -4 }, { -16, 10, -4 }, { 109, 10, -4 }, { 62, 10, -4 }, { -3, 10, -3 }, { 112, 10, -4 }, { 8, 10, -4 }, { 8876, 10, -4 }, { -9005, 10, -4 }, { -8787, 10, -4 }, { 8801, 10, -4 }, { -42, 10, -4 }, { -8851, 10, -4 }, { 9224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B04200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395897, 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 { 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 { "10014705 185 18410572928753208557", "11471102 20 18411698747266519751", "11543360 7 15913318130682781725", "13081056 2 18335984160464540525", "13214271 11 18263082265681351350", "13760787 5 18339914931745357495", "14251732 16 18409169948364783401", "14325111 11 18410856542512856291", "14897335 6 18411418427641429366", "15048467 5 18412262843918661025", "15196674 1 18410856559982960259", "17834072 33 18131345319940494973", "20605781 2 18411981377283809185", "20645477 56 18260829310658574701", "20645477 70 18271526373206870911", "20871999 31 17560508616762944911", "212847 35 18272084968047220561", "23402539 116 18271800246544583101", "23402655 69 18201996621357926575", "23559900 14 18343019970105243046", "293599 30 18411702097262103669", "34934 24 18410288142277506918", "3545911 37 18408606959097409740", "366044 4 18410573985679186267", "4047638 21 18408606933100778575", "4340502 62 16877663452835330161", "449060 50 18408041818499722893", "449060 62 18413388713480722514", "5104073 3 18334576845272738699", "7364860 26 18341051818537628966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28244, 10, -2 }, { 1117, 10, -2 }, { 184, 10, -2 }, { 62, 10, -2 }, { 701, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -705, 10, -2 }, { -7, 10, -2 }, { -134, 10, -2 }, { 0, 10, 0 }, { 17, 10, -2 }, { -3, 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 { 5548, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 48, 54, 15, 7, 58, 24, 33, 37, 51, 16, 21, 25, 42, 13, 26, 18, 30, 55, 34, 20, 22, 35, 45, 8, 6, 32, 23, 41, 52, 31, 14, 9, 46, 38, 57, 40, 19, 44, 36, 50, 47, 3, 43, 29, 17, 49, 11, 10, 12, 39, 56, 53, 2, 5, 28, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.19", "10 -0.15", "11 0.63", "12 0.28", "14 0.47", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.43", "3 -0.36", "4 -0.57", "5 0.09", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }