PC-Compounds ::= { { id { id cid 68803621 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 8, 16, 6, 26, 16, 5, 6, 7, 11, 12, 9, 10, 18, 9, 10, 19, 20, 13, 21, 14, 22, 15, 23, 15, 24, 25, 17, 27, 28, 29 }, order { single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 26, 27, 28, 29 }, conformers { { x { { 34612, 10, -4 }, { -6201, 10, -4 }, { 37311, 10, -4 }, { -6534, 10, -4 }, { -20872, 10, -4 }, { 339, 10, -4 }, { 419, 10, -4 }, { 21121, 10, -4 }, { 14167, 10, -4 }, { 14247, 10, -4 }, { -26176, 10, -4 }, { -2939, 10, -3 }, { -39999, 10, -4 }, { -43213, 10, -4 }, { -48516, 10, -4 }, { 41998, 10, -4 }, { 56686, 10, -4 }, { -4773, 10, -4 }, { 19599, 10, -4 }, { 19603, 10, -4 }, { -19677, 10, -4 }, { -25423, 10, -4 }, { -44129, 10, -4 }, { -49847, 10, -4 }, { -59278, 10, -4 }, { 237, 10, -4 }, { 59292, 10, -4 }, { 62332, 10, -4 }, { 59276, 10, -4 } }, y { { 1861, 10, -4 }, { 2173, 10, -3 }, { -7212, 10, -4 }, { -4, 10, -2 }, { -1398, 10, -4 }, { 11093, 10, -4 }, { -11137, 10, -4 }, { 1117, 10, -4 }, { 11852, 10, -4 }, { -10379, 10, -4 }, { -6553, 10, -4 }, { 2796, 10, -4 }, { -7514, 10, -4 }, { 1835, 10, -4 }, { -332, 10, -3 }, { -2804, 10, -4 }, { -1569, 10, -4 }, { -20178, 10, -4 }, { 20778, 10, -4 }, { -18775, 10, -4 }, { -9865, 10, -4 }, { 6842, 10, -4 }, { -11526, 10, -4 }, { 5101, 10, -4 }, { -4067, 10, -4 }, { 28724, 10, -4 }, { -752, 10, -3 }, { -5343, 10, -4 }, { 8933, 10, -4 } }, z { { -7311, 10, -4 }, { 7042, 10, -4 }, { 14098, 10, -4 }, { -2339, 10, -4 }, { -674, 10, -4 }, { 1558, 10, -4 }, { -7905, 10, -4 }, { -5672, 10, -4 }, { -107, 10, -4 }, { -9571, 10, -4 }, { 11153, 10, -4 }, { -10891, 10, -4 }, { 12762, 10, -4 }, { -9283, 10, -4 }, { 2544, 10, -4 }, { 3688, 10, -4 }, { 908, 10, -4 }, { -10999, 10, -4 }, { 29, 10, -2 }, { -13918, 10, -4 }, { 19219, 10, -4 }, { -20173, 10, -4 }, { 2197, 10, -3 }, { -17238, 10, -4 }, { 3796, 10, -4 }, { 9094, 10, -4 }, { -7878, 10, -4 }, { 9481, 10, -4 }, { -641, 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 "0419DC2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 552995, 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 { "10465860 250 18259702298307690505", "106641 1 18130504253384813802", "11132069 177 17704071797913260655", "11401426 45 17988921171810012429", "11543360 7 16226340299291247372", "11796584 16 17530964678768046995", "12107183 9 16302579125739108752", "12236239 1 18113056026439008852", "124424 183 18260265265641298127", "13140716 1 18057884843185579066", "13167823 11 16805322201624078242", "13288520 33 16877662365944963351", "13675066 3 18260261967032646278", "13760787 19 17458067083827116014", "13760787 5 18341332279263488268", "13862211 1 18272646848833554902", "14251731 8 17675922088434348607", "14252887 29 17989218022590535158", "14289901 80 14189574134945082575", "15209294 21 16702030742084152267", "15653759 3 17821729472450639901", "16945 1 18201728357162613228", "17834072 33 16153715340448265726", "19026448 4 17240481450450980236", "19784866 240 17386003902453526186", "200 152 18333448737757843330", "20279233 1 18334864913567703311", "20645477 70 16153699878871974954", "22182313 1 17915186719455451124", "22854114 59 17275387594711228066", "23175994 123 18408608063030845821", "23402539 116 18202558475688564069", "23536379 177 16515400755303732532", "23557571 272 13254805650126247643", "23559900 14 17313103098438939068", "26918003 58 18186802482583974562", "3472631 163 14189029838778459283", "4072396 5 18340758252378413611", "42 15 17022903449479772231", "4214541 1 16877940529565030263", "465052 167 18334584572014102258", "474 4 16629950153070786186", "4990 188 13767925710859506474", "5104073 3 18199475540032685499", "7495541 125 18041570259756601269", "77492 1 16845301548896785207", "77779 3 16805324404936805343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 1022, 10, -2 }, { 122, 10, -2 }, { 117, 10, -2 }, { 482, 10, -2 }, { 37, 10, -2 }, { 5, 10, -2 }, { -199, 10, -2 }, { 122, 10, -2 }, { -7, 10, -2 }, { 24, 10, -2 }, { -39, 10, -2 }, { -16, 10, -2 }, { 34, 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 { 718658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1814, 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, 21, 8, 19, 13, 9, 4, 20, 15, 22, 10, 11, 18, 7, 3, 16, 6, 17, 12, 14, 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 { "24", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.66", "17 0.06", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "3 -0.57", "6 0.08", "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 { 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 donor", "1 3 acceptor", "6 4 6 7 8 9 10 rings", "6 5 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 } } }