PC-Compounds ::= { { id { id cid 52226789 }, 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 }, element { o, o, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 10, 9, 12, 13, 42, 14, 15, 7, 14, 32, 15, 33, 9, 25, 26, 27, 28, 14, 29, 30, 13, 15, 16, 17, 18, 19, 20, 31, 22, 34, 23, 35, 21, 36, 21, 37, 38, 24, 39, 24, 40, 41 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 19977, 10, -4 }, { 46505, 10, -4 }, { -58539, 10, -4 }, { -1161, 10, -4 }, { -32196, 10, -4 }, { -15449, 10, -4 }, { -26386, 10, -4 }, { 30388, 10, -4 }, { 43397, 10, -4 }, { 759, 10, -3 }, { -45753, 10, -4 }, { 53373, 10, -4 }, { -57416, 10, -4 }, { -3255, 10, -4 }, { -34218, 10, -4 }, { -44811, 10, -4 }, { 62181, 10, -4 }, { 51558, 10, -4 }, { -68138, 10, -4 }, { -55533, 10, -4 }, { -67196, 10, -4 }, { 69173, 10, -4 }, { 5855, 10, -3 }, { 67357, 10, -4 }, { 27963, 10, -4 }, { 31335, 10, -4 }, { 41929, 10, -4 }, { 51493, 10, -4 }, { 8344, 10, -4 }, { 4722, 10, -4 }, { -35805, 10, -4 }, { -16914, 10, -4 }, { -2829, 10, -3 }, { 64104, 10, -4 }, { 44708, 10, -4 }, { -77286, 10, -4 }, { -54781, 10, -4 }, { -75538, 10, -4 }, { 76084, 10, -4 }, { 57139, 10, -4 }, { 72813, 10, -4 }, { -67307, 10, -4 } }, y { { 15706, 10, -4 }, { 8549, 10, -4 }, { 9801, 10, -4 }, { -974, 10, -4 }, { 12122, 10, -4 }, { 15867, 10, -4 }, { 757, 10, -3 }, { 2543, 10, -3 }, { 18776, 10, -4 }, { 21232, 10, -4 }, { -2977, 10, -4 }, { -231, 10, -3 }, { -859, 10, -4 }, { 10682, 10, -4 }, { 6321, 10, -4 }, { -13933, 10, -4 }, { -845, 10, -4 }, { -1483, 10, -3 }, { -9697, 10, -4 }, { -22771, 10, -4 }, { -20653, 10, -4 }, { -11901, 10, -4 }, { -25885, 10, -4 }, { -24421, 10, -4 }, { 33514, 10, -4 }, { 29538, 10, -4 }, { 1464, 10, -3 }, { 26152, 10, -4 }, { 25272, 10, -4 }, { 29248, 10, -4 }, { -16078, 10, -4 }, { 25538, 10, -4 }, { 3167, 10, -4 }, { 8771, 10, -4 }, { -16029, 10, -4 }, { -817, 10, -3 }, { -31339, 10, -4 }, { -27543, 10, -4 }, { -10753, 10, -4 }, { -35634, 10, -4 }, { -33027, 10, -4 }, { 9616, 10, -4 } }, z { { 1654, 10, -4 }, { 7042, 10, -4 }, { -16173, 10, -4 }, { 215, 10, -3 }, { -12191, 10, -4 }, { 9344, 10, -4 }, { 9763, 10, -4 }, { 1714, 10, -4 }, { -2345, 10, -4 }, { 5571, 10, -4 }, { -404, 10, -4 }, { 2284, 10, -4 }, { -7754, 10, -4 }, { 5411, 10, -4 }, { -1552, 10, -4 }, { 8177, 10, -4 }, { -8433, 10, -4 }, { 8159, 10, -4 }, { -6524, 10, -4 }, { 9409, 10, -4 }, { 2058, 10, -4 }, { -13276, 10, -4 }, { 3317, 10, -4 }, { -7402, 10, -4 }, { -5272, 10, -4 }, { 11833, 10, -4 }, { -12407, 10, -4 }, { -2498, 10, -4 }, { 15734, 10, -4 }, { -1335, 10, -4 }, { 13859, 10, -4 }, { 1204, 10, -3 }, { 18697, 10, -4 }, { -13098, 10, -4 }, { 16507, 10, -4 }, { -12188, 10, -4 }, { 16042, 10, -4 }, { 3007, 10, -4 }, { -21576, 10, -4 }, { 7892, 10, -4 }, { -11162, 10, -4 }, { -2038, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031CEAE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670691, 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 { 47222, 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 { "117089 54 17984995795673823446", "12166972 35 18334862727244993364", "13073987 5 18202565098750473400", "13533116 47 18201718496530105696", "1361 4 18267867374576917347", "13668630 136 18412827980136529972", "13782708 43 18410288146878397133", "13955234 65 17914609695248395472", "14123256 34 18202008698964289894", "14211702 104 18272094876779339194", "14251757 52 9079125448866282919", "14565420 104 10879996848208920852", "14931854 50 18041290872709457906", "15183329 4 17894629244802735440", "15352257 5 18407760352229231619", "15419008 145 10879450352776103878", "15519825 34 14476663252861674901", "17134984 74 18259985985978724466", "20028762 73 18131070403437504526", "2026 5 18413387622902856447", "20281389 69 9727641604589482401", "20398071 356 18343026587842627174", "21033650 10 16950559935944583685", "21150785 3 17458348567609909468", "21279426 13 18333726931553639395", "21585482 111 10015589402375464786", "21585482 310 18201169792682427798", "21585483 132 18128798897813095423", "21639891 77 17203329953450546369", "21682296 61 18341617014130828315", "22061861 79 18334292084625011716", "23559900 14 18334569192242578681", "25122255 55 18410017649479548283", "2748736 6 8358259211636806650", "3004659 81 18260546740676245648", "328310 630 11891327639183801559", "3472631 163 11674885489695843984", "406291 66 18201719527127181734", "4169191 19 8646774395781546855", "439807 62 18408326579110623087", "46194498 28 17894908573082262972", "465052 167 18202005417741242140", "5104073 3 11959738152688614708", "531348 171 18272644654812070501", "5718773 13 18340487751982270990", "59755656 215 17967526883020256611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4546, 10, -1 }, { 2392, 10, -2 }, { 29, 10, -1 }, { 113, 10, -2 }, { 194, 10, -2 }, { 37, 10, -2 }, { 21, 10, -2 }, { 174, 10, -1 }, { 567, 10, -2 }, { 268, 10, -2 }, { -38, 10, -2 }, { -34, 10, -2 }, { 5, 10, -2 }, { 153, 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 { 954035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 87, 119, 133, 132, 74, 47, 107, 6, 134, 90, 60, 131, 123, 129, 19, 51, 32, 34, 115, 3, 98, 124, 73, 140, 92, 46, 146, 112, 114, 108, 40, 95, 127, 104, 78, 145, 58, 122, 102, 41, 2, 23, 113, 143, 77, 54, 26, 101, 96, 4, 25, 94, 137, 86, 5, 118, 9, 83, 116, 147, 111, 75, 67, 80, 91, 49, 22, 126, 63, 99, 117, 79, 53, 14, 30, 55, 109, 17, 142, 72, 16, 85, 110, 29, 139, 76, 89, 135, 8, 64, 82, 88, 69, 43, 105, 62, 48, 42, 100, 59, 128, 7, 84, 71, 11, 138, 81, 103, 130, 136, 52, 121, 70, 36, 21, 68, 37, 44, 56, 31, 45, 144, 93, 27, 28, 38, 24, 18, 50, 66, 65, 20, 39, 120, 12, 106, 33, 61, 141, 35, 10, 15, 125, 13, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.56", "10 0.34", "11 0.09", "12 0.08", "13 0.08", "14 0.57", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.53", "31 0.15", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "5 -0.57", "6 -0.43", "7 -0.43", "8 0.28", "9 0.28" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 11 13 16 19 20 21 rings", "6 12 17 18 22 23 24 rings" } } }, count { heavy-atom 24, 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 33 } } }