PC-Compounds ::= { { id { id cid 1798709 }, 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, 46, 47, 48, 49, 50, 51 }, element { cl, s, s, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 5, 6, 8, 14, 15, 19, 12, 13, 26, 10, 11, 23, 26, 51, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 16, 17, 20, 21, 22, 18, 35, 24, 25, 26, 23, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 25, 49, 50 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 46617, 10, -4 }, { 257, 10, -2 }, { -39408, 10, -4 }, { 24683, 10, -4 }, { 15217, 10, -4 }, { 39258, 10, -4 }, { -1671, 10, -3 }, { 25932, 10, -4 }, { -20185, 10, -4 }, { 36978, 10, -4 }, { 12874, 10, -4 }, { 37274, 10, -4 }, { 14184, 10, -4 }, { 20446, 10, -4 }, { -50025, 10, -4 }, { 6787, 10, -4 }, { 29565, 10, -4 }, { 217, 10, -3 }, { -4228, 10, -3 }, { -44968, 10, -4 }, { -64374, 10, -4 }, { -49323, 10, -4 }, { -34497, 10, -4 }, { 24947, 10, -4 }, { 11248, 10, -4 }, { -12111, 10, -4 }, { 46634, 10, -4 }, { 35122, 10, -4 }, { 4945, 10, -4 }, { 10315, 10, -4 }, { 44936, 10, -4 }, { 39625, 10, -4 }, { 16178, 10, -4 }, { 4889, 10, -4 }, { -173, 10, -4 }, { -39193, 10, -4 }, { -52841, 10, -4 }, { -47236, 10, -4 }, { -49917, 10, -4 }, { -34193, 10, -4 }, { -67667, 10, -4 }, { -71278, 10, -4 }, { -65968, 10, -4 }, { -52819, 10, -4 }, { -55647, 10, -4 }, { -39121, 10, -4 }, { -3729, 10, -3 }, { -36915, 10, -4 }, { 31888, 10, -4 }, { 7858, 10, -4 }, { -16009, 10, -4 } }, y { { -14502, 10, -4 }, { 373, 10, -3 }, { 4559, 10, -4 }, { 32573, 10, -4 }, { 59, 10, -2 }, { 838, 10, -4 }, { -29152, 10, -4 }, { 16857, 10, -4 }, { -20455, 10, -4 }, { 16648, 10, -4 }, { 20045, 10, -4 }, { 30042, 10, -4 }, { 33293, 10, -4 }, { -9226, 10, -4 }, { 15771, 10, -4 }, { -11439, 10, -4 }, { -16949, 10, -4 }, { -21568, 10, -4 }, { -10525, 10, -4 }, { 16388, 10, -4 }, { 10435, 10, -4 }, { 29631, 10, -4 }, { -22444, 10, -4 }, { -27079, 10, -4 }, { -29389, 10, -4 }, { -23982, 10, -4 }, { 15115, 10, -4 }, { 8815, 10, -4 }, { 20846, 10, -4 }, { 12301, 10, -4 }, { 29917, 10, -4 }, { 38269, 10, -4 }, { 4157, 10, -3 }, { 35553, 10, -4 }, { -504, 10, -3 }, { -9014, 10, -4 }, { -13282, 10, -4 }, { 7419, 10, -4 }, { 24615, 10, -4 }, { 18341, 10, -4 }, { 8115, 10, -4 }, { 18047, 10, -4 }, { 1645, 10, -4 }, { 2945, 10, -3 }, { 36779, 10, -4 }, { 33651, 10, -4 }, { -24552, 10, -4 }, { -31354, 10, -4 }, { -3327, 10, -3 }, { -37359, 10, -4 }, { -16804, 10, -4 } }, z { { -419, 10, -4 }, { 1621, 10, -3 }, { 10037, 10, -4 }, { -18311, 10, -4 }, { 25952, 10, -4 }, { 20369, 10, -4 }, { -15818, 10, -4 }, { 5223, 10, -4 }, { 5394, 10, -4 }, { -4809, 10, -4 }, { -1261, 10, -4 }, { -12036, 10, -4 }, { -8642, 10, -4 }, { 5429, 10, -4 }, { 654, 10, -4 }, { 4244, 10, -4 }, { -1629, 10, -4 }, { -4161, 10, -4 }, { 29, 10, -3 }, { -13786, 10, -4 }, { 1061, 10, -4 }, { 7127, 10, -4 }, { 5697, 10, -4 }, { -10034, 10, -4 }, { -113, 10, -2 }, { -5482, 10, -4 }, { 79, 10, -4 }, { -1221, 10, -3 }, { 6232, 10, -4 }, { -8556, 10, -4 }, { -19851, 10, -4 }, { -5176, 10, -4 }, { -173, 10, -3 }, { -13963, 10, -4 }, { 9571, 10, -4 }, { -10074, 10, -4 }, { 548, 10, -4 }, { -19623, 10, -4 }, { -19108, 10, -4 }, { -14346, 10, -4 }, { 11258, 10, -4 }, { -2799, 10, -4 }, { -525, 10, -3 }, { 17519, 10, -4 }, { 1729, 10, -4 }, { 7035, 10, -4 }, { 16082, 10, -4 }, { -208, 10, -4 }, { -15662, 10, -4 }, { -17867, 10, -4 }, { 13884, 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 "001B723500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 603919, 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 { 40615, 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 { "10483366 6 18266763319733125068", "10670039 82 18125728039002605253", "11273773 38 18265625286122300829", "11513181 2 18201444692138029103", "12100795 323 18334010614529019725", "12422481 6 18265594603213035712", "12633257 1 18041266704252704363", "12978246 48 18410012161139312345", "13402501 40 18194965145666558855", "14251764 38 18410577267266185485", "144659 178 18127699227160662024", "14790565 3 18048043157845770876", "14848178 96 18340767049077902467", "15003188 100 18339354146919456309", "15210252 30 18192165810352676070", "15475509 84 17395565096091004170", "1601671 61 18409731751176957662", "16120349 67 17029402856671433564", "17093844 170 18268707216934856088", "17492 54 18044966527016512756", "17921350 177 17823958079151055973", "19930381 70 12935051661367956180", "20764821 26 18410013238906844917", "21033648 29 18059557105724319867", "21475661 188 18335701603214385691", "21503847 285 18259703406345975578", "21864079 5 18191868035742948671", "23559900 14 18343301427374512171", "338550 245 18411982459715723173", "474 4 18340202991197070007", "508706 21 18262509309160739517", "513532 50 17489870414557818588", "5252454 2 17915757546637537771", "53794403 172 18334303071927127013", "54672768 99 18341334409609296073", "550186 83 17750228102141944984", "5895379 119 18411697716158247640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5112, 10, -1 }, { 1155, 10, -2 }, { 468, 10, -2 }, { 162, 10, -2 }, { 1641, 10, -2 }, { 122, 10, -2 }, { -49, 10, -2 }, { 587, 10, -2 }, { -69, 10, -2 }, { -153, 10, -2 }, { 235, 10, -2 }, { -104, 10, -2 }, { 45, 10, -2 }, { -6, 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 { 101445, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3054, 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, 76, 71, 25, 75, 85, 82, 96, 92, 95, 63, 2, 38, 74, 116, 80, 89, 59, 36, 106, 54, 15, 108, 50, 37, 32, 13, 90, 30, 56, 81, 9, 33, 66, 123, 72, 77, 44, 114, 64, 120, 14, 49, 18, 41, 115, 60, 5, 88, 125, 11, 24, 55, 102, 65, 53, 7, 107, 31, 57, 103, 84, 83, 98, 3, 21, 8, 112, 27, 117, 20, 34, 119, 52, 126, 91, 100, 94, 86, 10, 46, 16, 111, 39, 61, 122, 118, 45, 23, 97, 104, 79, 87, 4, 43, 105, 19, 17, 47, 22, 51, 48, 26, 93, 6, 62, 69, 121, 35, 12, 58, 68, 73, 109, 70, 99, 127, 78, 124, 113, 40, 67, 101, 29, 110, 42, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.36", "11 0.36", "12 0.28", "13 0.28", "14 -0.01", "15 0.23", "16 -0.15", "17 0.18", "18 0.09", "19 0.23", "2 1.45", "23 0.3", "24 -0.15", "25 -0.15", "26 0.54", "3 -0.46", "35 0.15", "4 -0.56", "49 0.15", "5 -0.65", "50 0.15", "51 0.37", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.73" } }, { 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 { 92, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "4 15 20 21 22 hydrophobe", "6 14 16 17 18 24 25 rings", "6 4 8 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 2 } } }