PC-Compounds ::= { { id { id cid 67652671 }, 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, 27, 28, 29, 30, 31, 32, 33 }, element { f, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 9, 10, 5, 14, 22, 6, 9, 10, 13, 8, 9, 11, 10, 12, 15, 23, 16, 24, 25, 26, 27, 17, 18, 16, 28, 29, 19, 30, 20, 31, 21, 32, 21, 33 }, order { single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -60059, 10, -4 }, { 8522, 10, -4 }, { 21035, 10, -4 }, { -10997, 10, -4 }, { 119, 10, -3 }, { 4444, 10, -4 }, { 24824, 10, -4 }, { 28102, 10, -4 }, { 11319, 10, -4 }, { 18107, 10, -4 }, { 34433, 10, -4 }, { 40992, 10, -4 }, { -4997, 10, -4 }, { -23401, 10, -4 }, { 47263, 10, -4 }, { 50539, 10, -4 }, { -35056, 10, -4 }, { -24131, 10, -4 }, { -47441, 10, -4 }, { -36515, 10, -4 }, { -4817, 10, -3 }, { -10714, 10, -4 }, { 32127, 10, -4 }, { 43793, 10, -4 }, { -14132, 10, -4 }, { -248, 10, -4 }, { -7839, 10, -4 }, { 54696, 10, -4 }, { 60529, 10, -4 }, { -34608, 10, -4 }, { -15216, 10, -4 }, { -56518, 10, -4 }, { -37092, 10, -4 } }, y { { 812, 10, -4 }, { -23428, 10, -4 }, { 27997, 10, -4 }, { -56, 10, -2 }, { -854, 10, -4 }, { 12096, 10, -4 }, { -7707, 10, -4 }, { 5692, 10, -4 }, { -11575, 10, -4 }, { 16191, 10, -4 }, { -17619, 10, -4 }, { 9242, 10, -4 }, { 23617, 10, -4 }, { -3981, 10, -4 }, { -14063, 10, -4 }, { -645, 10, -4 }, { -3684, 10, -4 }, { -2654, 10, -4 }, { -2063, 10, -4 }, { -1033, 10, -4 }, { -738, 10, -4 }, { -13011, 10, -4 }, { -28158, 10, -4 }, { 19641, 10, -4 }, { 20736, 10, -4 }, { 31324, 10, -4 }, { 28112, 10, -4 }, { -21762, 10, -4 }, { 2122, 10, -4 }, { -4698, 10, -4 }, { -2942, 10, -4 }, { -1831, 10, -4 }, { -21, 10, -4 } }, z { { -1334, 10, -3 }, { 6267, 10, -4 }, { -534, 10, -4 }, { 11274, 10, -4 }, { 7243, 10, -4 }, { 5499, 10, -4 }, { 344, 10, -4 }, { -1437, 10, -4 }, { 473, 10, -3 }, { 1047, 10, -4 }, { -2051, 10, -4 }, { -562, 10, -3 }, { 7757, 10, -4 }, { 5048, 10, -4 }, { -6216, 10, -4 }, { -7999, 10, -4 }, { 12706, 10, -4 }, { -8819, 10, -4 }, { 6497, 10, -4 }, { -15027, 10, -4 }, { -7369, 10, -4 }, { 18211, 10, -4 }, { -735, 10, -4 }, { -7082, 10, -4 }, { 13018, 10, -4 }, { 13932, 10, -4 }, { -1814, 10, -4 }, { -8069, 10, -4 }, { -11242, 10, -4 }, { 2352, 10, -3 }, { -1503, 10, -3 }, { 12455, 10, -4 }, { -25825, 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 "04084C3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730556, 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 { 35542, 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 { "10366900 7 17894906326629139455", "10498660 4 16443610304247911645", "10693767 8 18272362032109200198", "11471102 20 18409168818065743458", "12236239 1 17632582656140776555", "12403259 415 17967820499969596785", "12553582 1 18343018869854890290", "12730499 353 17967814938393422891", "13134695 92 18272371996707165264", "13140716 1 18122911099561937096", "13911987 19 18262816137007963534", "15183329 4 18201432533607865773", "15475509 35 14189306898591859636", "15788980 27 16917074356068920155", "15848700 24 18343022177459613120", "16945 1 18267040491099837336", "17349148 13 16773800311731582741", "17357779 13 18334858298917257804", "1813 80 17917722262046549348", "18186145 218 18333730255731654515", "18222031 100 18059853944078265058", "19784866 140 18410856521101258451", "200 152 18272654528034405512", "20612939 158 18411702118457488837", "20645477 70 18411143558060727898", "21029758 11 18341619217865997208", "21033648 29 17749387104901325833", "21267235 1 18341627996177678978", "21637258 2 16271929260247035326", "21641784 216 18115890532808557076", "221357 26 18408597046656087597", "221490 88 18193847165147238483", "22289505 5 18334008367807189652", "22393880 68 18261385693834204459", "23402539 116 18271530797497536330", "23557571 272 13757812376995157411", "23559900 14 18340493391237453072", "25 1 18261109690302645387", "2748010 2 17763198221177158720", "2871803 45 18408887304655860076", "29717793 49 17704073980083831045", "3009799 131 18334289864875778480", "3060560 45 18410289220578380286", "3472631 163 15213017150797985815", "34934 24 18339924935140882082", "4072396 5 18261097583496505618", "46194498 28 18041277772346834757", "5281201 14 18040437702302407597", "542803 24 13334737933757813103", "602551 16 15267340734148557918", "7164475 11 18199473156225608548", "7471813 234 17846779615601536544", "7808743 9 15936959731361962685", "9971528 1 18201997737907271632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40818, 10, -2 }, { 1099, 10, -2 }, { 201, 10, -2 }, { 117, 10, -2 }, { 628, 10, -2 }, { 89, 10, -2 }, { 15, 10, -2 }, { -228, 10, -2 }, { 426, 10, -2 }, { -208, 10, -2 }, { -31, 10, -2 }, { 125, 10, -2 }, { -9, 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 { 905945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 3, 7, 6, 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 { "30", "1 -0.19", "10 0.47", "11 -0.15", "12 -0.15", "13 0.14", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 0.4", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.6", "5 0.11", "6 -0.12", "7 0.09", "8 0.09", "9 0.47" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 17 18 19 20 21 rings", "6 5 6 7 8 9 10 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 21, 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 22 } } }