PC-Compounds ::= { { id { id cid 6931228 }, 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, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 10, 20, 13, 13, 14, 6, 7, 11, 8, 15, 9, 16, 10, 17, 10, 18, 12, 19, 13, 14 }, order { single, single, single, double, triple, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 19, right 12, rtop 13, rbottom 14, parity same, type planar } }, 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 { { 46713, 10, -4 }, { -41674, 10, -4 }, { -34631, 10, -4 }, { -14068, 10, -4 }, { 6161, 10, -4 }, { 13084, 10, -4 }, { 12865, 10, -4 }, { 26713, 10, -4 }, { 26494, 10, -4 }, { 33417, 10, -4 }, { -8048, 10, -4 }, { -18207, 10, -4 }, { -32912, 10, -4 }, { -15907, 10, -4 }, { 7999, 10, -4 }, { 7612, 10, -4 }, { 31992, 10, -4 }, { 31663, 10, -4 }, { -10113, 10, -4 }, { 49875, 10, -4 } }, y { { -3121, 10, -4 }, { -4343, 10, -4 }, { 17329, 10, -4 }, { -25653, 10, -4 }, { 5718, 10, -4 }, { 5141, 10, -4 }, { 3324, 10, -4 }, { 217, 10, -3 }, { 352, 10, -4 }, { -225, 10, -4 }, { 8823, 10, -4 }, { -117, 10, -4 }, { 48, 10, -2 }, { -14198, 10, -4 }, { 6987, 10, -4 }, { 3743, 10, -4 }, { 1751, 10, -4 }, { -1503, 10, -4 }, { 19493, 10, -4 }, { -3099, 10, -4 } }, z { { 84, 10, -4 }, { -28, 10, -4 }, { -429, 10, -4 }, { 859, 10, -4 }, { -216, 10, -4 }, { 1188, 10, -3 }, { -12211, 10, -4 }, { 11979, 10, -4 }, { -1211, 10, -3 }, { -16, 10, -4 }, { -324, 10, -4 }, { 148, 10, -4 }, { -16, 10, -3 }, { 544, 10, -4 }, { 21313, 10, -4 }, { -21723, 10, -4 }, { 21468, 10, -4 }, { -21486, 10, -4 }, { -757, 10, -4 }, { 9282, 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 "0069C31C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 328804, 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 { 30502, 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 { "11471102 22 16558757827623893362", "12236239 1 17603586326444281621", "124424 183 17847059974070768424", "12500047 106 18412821382829529278", "12932764 1 17386273376779798308", "13538477 17 17895756321778562843", "13581323 91 18408318899877714501", "14115302 16 18408893953122790188", "14144814 61 18186800275123869025", "14993402 34 18040712571904168925", "15207287 21 17846498114685859686", "15219456 202 17917144030599397792", "15279307 12 17967529086217452658", "15279308 132 18343019995194344091", "15375358 24 17918270952755812440", "18175812 5 17917425471295581996", "18186145 218 17917715660776780161", "19422 9 17458634435963487419", "20201158 50 17560806519657129358", "20279233 1 17918279765928600574", "20645476 183 17749110010648968939", "20645477 70 16845581881201244620", "21119208 17 17676206870736213830", "23402539 116 18343293752362854293", "23402655 69 15430027747417370479", "23559900 14 18343301458151030202", "23598291 2 17677057956918120334", "474 4 13397757572681439018", "57426455 114 18272928340710397267", "69090 78 17489299815694872039", "74978 22 18263081166238249893", "77492 1 17603303764883062573", "81228 2 17487361277605296504", "8272917 22 16443896147327590169", "9939556 21 18041849531098636804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 713, 10, -2 }, { 145, 10, -2 }, { 104, 10, -2 }, { 6, 10, -2 }, { 83, 10, -2 }, { 2, 10, -2 }, { -27, 10, -2 }, { 1, 10, -2 }, { -149, 10, -2 }, { -6, 10, -2 }, { 88, 10, -2 }, { -11, 10, -2 }, { 14, 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 { 558265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 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 "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 { "20", "1 -0.53", "10 0.08", "11 -0.18", "12 -0.19", "13 1.05", "14 0.49", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.45", "3 -0.9", "4 -0.56", "5 0.03", "6 -0.15", "7 -0.15", "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 "2012.01.18" }, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 13 anion", "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 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }