PC-Compounds ::= { { id { id cid 9992755 }, 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, 34, 35 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 17, 14, 18, 15, 19, 17, 6, 7, 20, 21, 8, 22, 23, 9, 10, 11, 12, 24, 13, 25, 15, 26, 14, 27, 14, 28, 16, 17, 29, 33, 34, 35, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 9558, 10, -4 }, { -43484, 10, -4 }, { 43647, 10, -4 }, { 11808, 10, -4 }, { -4763, 10, -4 }, { 644, 10, -3 }, { -15121, 10, -4 }, { 14489, 10, -4 }, { -26172, 10, -4 }, { -1339, 10, -3 }, { 2548, 10, -3 }, { -35745, 10, -4 }, { -22961, 10, -4 }, { -3414, 10, -3 }, { 32381, 10, -4 }, { 28005, 10, -4 }, { 15897, 10, -4 }, { -41224, 10, -4 }, { 49296, 10, -4 }, { -535, 10, -4 }, { -9676, 10, -4 }, { 2274, 10, -4 }, { 13019, 10, -4 }, { -27497, 10, -4 }, { -4756, 10, -4 }, { 29295, 10, -4 }, { -44428, 10, -4 }, { -21097, 10, -4 }, { 32423, 10, -4 }, { 58141, 10, -4 }, { 53046, 10, -4 }, { 42716, 10, -4 }, { -32135, 10, -4 }, { -49622, 10, -4 }, { -41217, 10, -4 } }, y { { 1421, 10, -4 }, { -1501, 10, -3 }, { -2491, 10, -4 }, { -20221, 10, -4 }, { 25746, 10, -4 }, { 24763, 10, -4 }, { 14841, 10, -4 }, { 12248, 10, -4 }, { 16884, 10, -4 }, { 2985, 10, -4 }, { 11026, 10, -4 }, { 6807, 10, -4 }, { -7093, 10, -4 }, { -5183, 10, -4 }, { -1569, 10, -4 }, { -11984, 10, -4 }, { -10715, 10, -4 }, { -27014, 10, -4 }, { -15441, 10, -4 }, { 25613, 10, -4 }, { 35519, 10, -4 }, { 25508, 10, -4 }, { 33472, 10, -4 }, { 26176, 10, -4 }, { 1409, 10, -4 }, { 19267, 10, -4 }, { 8351, 10, -4 }, { -16145, 10, -4 }, { -21851, 10, -4 }, { -15379, 10, -4 }, { -17828, 10, -4 }, { -23186, 10, -4 }, { -32136, 10, -4 }, { -33721, 10, -4 }, { -25162, 10, -4 } }, z { { -1204, 10, -3 }, { 171, 10, -4 }, { 11347, 10, -4 }, { -18607, 10, -4 }, { 4922, 10, -4 }, { -5487, 10, -4 }, { 365, 10, -3 }, { -4349, 10, -4 }, { -4456, 10, -4 }, { 10614, 10, -4 }, { 3204, 10, -4 }, { -5629, 10, -4 }, { 9441, 10, -4 }, { 1318, 10, -4 }, { 3471, 10, -4 }, { -3664, 10, -4 }, { -12021, 10, -4 }, { 7547, 10, -4 }, { 10566, 10, -4 }, { 15059, 10, -4 }, { 3971, 10, -4 }, { -15614, 10, -4 }, { -4317, 10, -4 }, { -9923, 10, -4 }, { 17015, 10, -4 }, { 9125, 10, -4 }, { -11976, 10, -4 }, { 15118, 10, -4 }, { -4174, 10, -4 }, { 17046, 10, -4 }, { 54, 10, -3 }, { 14693, 10, -4 }, { 4208, 10, -4 }, { 546, 10, -3 }, { 18342, 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 "00987A3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647334, 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 { 25373, 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 { "10759866 29 17970638608475027604", "12363563 72 18261684734883751451", "12553582 1 18269015170543240837", "12633257 1 18409739434514786761", "128993 33 9583228397349180997", "13083527 12 18339921644378450709", "14178342 30 18129114337337518865", "14251705 54 18341905120690031487", "14848160 33 18265341783957566387", "15099037 37 18341045233692874480", "15352361 1 18408038524275670259", "15375358 24 18198900323167577349", "17834072 14 18411413990623792445", "18186145 218 12252195064427446484", "20261772 1 17988637532312430358", "20603629 256 16271083688370984718", "20626108 58 18187639245187104896", "20645477 70 18194966477375530383", "21069387 34 17530967994419014850", "21202864 24 17631716271343780902", "21682296 61 17057525817494913198", "23402539 116 18337663135741186705", "23419403 2 18191559008435606980", "23557571 272 18343019943749493953", "23559900 14 18335972104549869736", "24859131 72 18268703927295667322", "26918003 58 18341888563422397609", "3286 77 18041558147722122951", "392239 28 16701725155393462410", "5104073 3 18413109480624978577", "568465 68 17846491509405972936", "7064713 232 17418102056740193331", "76465 3 18335416915443596355", "81228 2 17978246970930638536", "9709674 26 18199469861521488637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 848, 10, -2 }, { 276, 10, -2 }, { 123, 10, -2 }, { 149, 10, -2 }, { 13, 10, -2 }, { -25, 10, -2 }, { -593, 10, -2 }, { 231, 10, -2 }, { -142, 10, -2 }, { 0, 10, 0 }, { 58, 10, -2 }, { -44, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 776919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2062, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 14, 20, 35, 36, 55, 16, 11, 32, 54, 39, 10, 60, 24, 23, 50, 37, 31, 48, 27, 28, 46, 6, 29, 8, 12, 9, 57, 34, 51, 41, 26, 56, 49, 22, 5, 43, 7, 62, 17, 13, 61, 53, 3, 25, 40, 2, 19, 47, 4, 45, 30, 58, 18, 33, 38, 44, 59, 21, 52, 42, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.14", "17 0.71", "18 0.28", "19 0.28", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.57", "5 0.14", "6 0.14", "7 -0.14", "8 -0.06", "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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 8 11 15 16 17 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }