PC-Compounds ::= { { id { id cid 22778087 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, s, f, o, o, o, o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 14, 18, 25, 16, 19, 17, 28, 16, 17, 21, 13, 18, 32, 18, 21, 35, 12, 14, 15, 13, 16, 17, 29, 30, 31, 22, 33, 34, 21, 23, 24, 36, 37, 38, 25, 39, 26, 40, 27, 27, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 25543, 10, -4 }, { -409, 10, -4 }, { -66092, 10, -4 }, { 6333, 10, -4 }, { 51086, 10, -4 }, { 24631, 10, -4 }, { 63812, 10, -4 }, { -21322, 10, -4 }, { 2408, 10, -4 }, { -19199, 10, -4 }, { 38111, 10, -4 }, { 24253, 10, -4 }, { 16303, 10, -4 }, { 40227, 10, -4 }, { 48995, 10, -4 }, { 18795, 10, -4 }, { 52529, 10, -4 }, { -5307, 10, -4 }, { 32, 10, -3 }, { -4106, 10, -3 }, { -26595, 10, -4 }, { -7859, 10, -4 }, { -46752, 10, -4 }, { -49241, 10, -4 }, { -60625, 10, -4 }, { -63116, 10, -4 }, { -68807, 10, -4 }, { 63038, 10, -4 }, { 57129, 10, -4 }, { 45633, 10, -4 }, { 53095, 10, -4 }, { -2607, 10, -4 }, { 7785, 10, -4 }, { -6234, 10, -4 }, { -24556, 10, -4 }, { -15288, 10, -4 }, { -1496, 10, -4 }, { -13038, 10, -4 }, { -40794, 10, -4 }, { -44999, 10, -4 }, { -69489, 10, -4 }, { -79609, 10, -4 }, { 68526, 10, -4 }, { 69266, 10, -4 }, { 6017, 10, -3 } }, y { { 15138, 10, -4 }, { 25374, 10, -4 }, { 28087, 10, -4 }, { -25141, 10, -4 }, { 27272, 10, -4 }, { -3329, 10, -3 }, { 8209, 10, -4 }, { -9369, 10, -4 }, { 2278, 10, -4 }, { 10375, 10, -4 }, { -7259, 10, -4 }, { -1048, 10, -3 }, { 767, 10, -4 }, { 633, 10, -3 }, { -17357, 10, -4 }, { -23794, 10, -4 }, { 13528, 10, -4 }, { 12182, 10, -4 }, { -38124, 10, -4 }, { 1747, 10, -4 }, { 241, 10, -4 }, { -39211, 10, -4 }, { 14449, 10, -4 }, { -9513, 10, -4 }, { 15891, 10, -4 }, { -8072, 10, -4 }, { 4631, 10, -4 }, { 3511, 10, -3 }, { -14616, 10, -4 }, { -27178, 10, -4 }, { -18454, 10, -4 }, { -6246, 10, -4 }, { -4611, 10, -3 }, { -39034, 10, -4 }, { 17519, 10, -4 }, { -3119, 10, -3 }, { -38239, 10, -4 }, { -48832, 10, -4 }, { 23519, 10, -4 }, { -195, 10, -2 }, { -1684, 10, -3 }, { 5757, 10, -4 }, { 32555, 10, -4 }, { 33519, 10, -4 }, { 45649, 10, -4 } }, z { { 1197, 10, -4 }, { -15563, 10, -4 }, { 58, 10, -4 }, { 4565, 10, -4 }, { 2894, 10, -4 }, { -6586, 10, -4 }, { 2395, 10, -4 }, { 7656, 10, -4 }, { -435, 10, -4 }, { -4792, 10, -4 }, { 514, 10, -4 }, { -226, 10, -4 }, { 5, 10, -3 }, { 1327, 10, -4 }, { 419, 10, -4 }, { -1162, 10, -4 }, { 2216, 10, -4 }, { -6387, 10, -4 }, { 3988, 10, -4 }, { 1817, 10, -4 }, { 1807, 10, -4 }, { -8704, 10, -4 }, { 916, 10, -4 }, { 2729, 10, -4 }, { 925, 10, -4 }, { 2738, 10, -4 }, { 1836, 10, -4 }, { 3807, 10, -4 }, { 7204, 10, -4 }, { 385, 10, -3 }, { -9671, 10, -4 }, { 1899, 10, -4 }, { 47, 10, -2 }, { 1271, 10, -3 }, { -9635, 10, -4 }, { -9245, 10, -4 }, { -17559, 10, -4 }, { -9171, 10, -4 }, { 542, 10, -4 }, { 339, 10, -3 }, { 3435, 10, -4 }, { 184, 10, -3 }, { 12918, 10, -4 }, { -5044, 10, -4 }, { 4255, 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 "015B90E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83234, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 { "10165383 225 18339360877260653792", "10411042 1 17763465016041047854", "10493431 412 18338515343183863599", "10595046 47 18343300354138784817", "10835480 77 18337386055197223013", "10906281 52 17822872934157366341", "11578080 2 17344611876872226018", "12107183 9 17478055952196724705", "12236239 1 18131350795955115013", "12516196 113 18408604768822844533", "12596602 18 18060422400395966449", "12788726 201 17131840828261325217", "13402501 40 18333733502711216291", "1361 2 18408324401561996281", "14790565 3 18411140250988930300", "15400415 2 18411136918579176521", "16992610 120 18189067542201965196", "1813 80 16878235164838637373", "19427546 62 18410293640262855258", "20511986 3 18130212788667535221", "21033648 29 18270391806050620712", "21197605 99 18338803415737522507", "21521721 280 18341337763910150363", "22224240 67 18411132580166504328", "23559900 14 18410569617924683137", "239999 70 18200316498439334774", "335352 9 18411421701055687006", "338550 245 18335707199556779311", "34797466 226 17846789511279792461", "350125 39 18336827494768235382", "4073 2 18114466763638559115", "4093350 32 17418375762495371934", "4340502 62 18412544331990860964", "5104073 3 18261398798079501531", "5486654 2 18411705417430124620", "6004065 56 18336542837221005245", "621550 34 18261669277491826948", "7399639 24 18187356584847030132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53734, 10, -2 }, { 1682, 10, -2 }, { 434, 10, -2 }, { 82, 10, -2 }, { 1184, 10, -2 }, { 283, 10, -2 }, { -2, 10, -1 }, { -126, 10, -1 }, { 317, 10, -2 }, { -324, 10, -2 }, { -6, 10, -1 }, { 1, 10, -2 }, { -12, 10, -2 }, { 69, 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 { 1112985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 67, 83, 54, 11, 39, 30, 28, 50, 33, 55, 52, 81, 53, 14, 43, 80, 79, 18, 34, 89, 41, 78, 44, 87, 51, 13, 35, 72, 19, 42, 64, 38, 88, 16, 24, 57, 29, 84, 36, 20, 70, 48, 3, 47, 68, 76, 17, 59, 73, 49, 71, 9, 21, 65, 60, 69, 10, 56, 62, 32, 75, 27, 31, 66, 77, 61, 86, 6, 23, 82, 15, 37, 12, 85, 22, 40, 45, 74, 7, 63, 4, 58, 8, 25, 26, 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 { "33", "1 -0.08", "10 -0.49", "11 -0.18", "12 -0.09", "13 0.1", "14 -0.05", "15 0.18", "16 0.81", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "20 0.09", "21 0.54", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.19", "32 0.37", "35 0.37", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.49" } }, { 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 { 1, 10, 1 } }, { 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 { "8", "1 10 donor", "1 2 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 13 14 rings", "6 20 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 14 } } }