PC-Compounds ::= { { id { id cid 51751402 }, 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, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 8, 17, 27, 13, 6, 9, 13, 8, 12, 35, 7, 8, 29, 10, 11, 17, 30, 31, 14, 19, 18, 32, 15, 33, 34, 21, 16, 38, 20, 36, 37, 18, 22, 23, 39, 40, 41, 42, 24, 43, 44, 25, 28, 45, 46, 47, 26, 48, 49, 50, 51, 52, 53, 54, 27, 55, 56, 57, 58 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 7, below 29, parity counterclockwise, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 16916, 10, -4 }, { -31934, 10, -4 }, { -20155, 10, -4 }, { -7367, 10, -4 }, { 27377, 10, -4 }, { 3465, 10, -4 }, { 666, 10, -4 }, { 16424, 10, -4 }, { -14762, 10, -4 }, { -6594, 10, -4 }, { 5466, 10, -4 }, { 40905, 10, -4 }, { -10979, 10, -4 }, { -9053, 10, -4 }, { 48075, 10, -4 }, { -4254, 10, -4 }, { -26165, 10, -4 }, { 3006, 10, -4 }, { -11834, 10, -4 }, { 49336, 10, -4 }, { -3092, 10, -4 }, { -6887, 10, -4 }, { -32318, 10, -4 }, { 57045, 10, -4 }, { 85, 10, -2 }, { -42523, 10, -4 }, { -41879, 10, -4 }, { -7385, 10, -4 }, { 4784, 10, -4 }, { -8229, 10, -4 }, { -19276, 10, -4 }, { 1111, 10, -3 }, { 46208, 10, -4 }, { 40649, 10, -4 }, { 26018, 10, -4 }, { 58067, 10, -4 }, { 42695, 10, -4 }, { -14717, 10, -4 }, { 6768, 10, -4 }, { -15946, 10, -4 }, { -3816, 10, -4 }, { -19893, 10, -4 }, { 39409, 10, -4 }, { 54472, 10, -4 }, { 938, 10, -4 }, { -7078, 10, -4 }, { -16517, 10, -4 }, { -29771, 10, -4 }, { 67178, 10, -4 }, { 57836, 10, -4 }, { 51998, 10, -4 }, { 15677, 10, -4 }, { 1385, 10, -3 }, { 504, 10, -3 }, { -49465, 10, -4 }, { -47472, 10, -4 }, { -2224, 10, -4 }, { -16158, 10, -4 } }, y { { 11684, 10, -4 }, { 4456, 10, -4 }, { 33685, 10, -4 }, { 14357, 10, -4 }, { 10314, 10, -4 }, { 6973, 10, -4 }, { -7867, 10, -4 }, { 10052, 10, -4 }, { 6988, 10, -4 }, { -13466, 10, -4 }, { -15997, 10, -4 }, { 12582, 10, -4 }, { 27524, 10, -4 }, { -27194, 10, -4 }, { -382, 10, -4 }, { -35324, 10, -4 }, { -802, 10, -4 }, { -29726, 10, -4 }, { -4961, 10, -4 }, { -9925, 10, -4 }, { 3454, 10, -3 }, { -50001, 10, -4 }, { -1259, 10, -3 }, { -22486, 10, -4 }, { 42791, 10, -4 }, { -14711, 10, -4 }, { -4068, 10, -4 }, { 33555, 10, -4 }, { 107, 10, -2 }, { 956, 10, -4 }, { 1426, 10, -3 }, { -12174, 10, -4 }, { 17791, 10, -4 }, { 19209, 10, -4 }, { 865, 10, -3 }, { 2072, 10, -4 }, { -5419, 10, -4 }, { -31592, 10, -4 }, { -35951, 10, -4 }, { 4525, 10, -4 }, { -2909, 10, -4 }, { -10047, 10, -4 }, { -12838, 10, -4 }, { -4895, 10, -4 }, { -55533, 10, -4 }, { -53786, 10, -4 }, { -52165, 10, -4 }, { -18887, 10, -4 }, { -20026, 10, -4 }, { -29167, 10, -4 }, { -27921, 10, -4 }, { 36876, 10, -4 }, { 47191, 10, -4 }, { 50991, 10, -4 }, { -22972, 10, -4 }, { -125, 10, -3 }, { 38684, 10, -4 }, { 27749, 10, -4 } }, z { { 1833, 10, -3 }, { -163, 10, -3 }, { 7781, 10, -4 }, { 5228, 10, -4 }, { -2364, 10, -4 }, { -125, 10, -3 }, { -1731, 10, -4 }, { 6155, 10, -4 }, { 15388, 10, -4 }, { -12244, 10, -4 }, { 8536, 10, -4 }, { 2187, 10, -4 }, { 234, 10, -3 }, { -12488, 10, -4 }, { 5809, 10, -4 }, { -222, 10, -3 }, { 9494, 10, -4 }, { 8294, 10, -4 }, { -23347, 10, -4 }, { -6088, 10, -4 }, { -8143, 10, -4 }, { -2474, 10, -4 }, { 13019, 10, -4 }, { -2336, 10, -4 }, { -365, 10, -3 }, { 3443, 10, -4 }, { -5248, 10, -4 }, { -20793, 10, -4 }, { -11448, 10, -4 }, { 21725, 10, -4 }, { 22265, 10, -4 }, { 1697, 10, -3 }, { -5854, 10, -4 }, { 10906, 10, -4 }, { -1229, 10, -3 }, { 9603, 10, -4 }, { 13936, 10, -4 }, { -20664, 10, -4 }, { 16369, 10, -4 }, { -19934, 10, -4 }, { -3052, 10, -3 }, { -28759, 10, -4 }, { -9706, 10, -4 }, { -14363, 10, -4 }, { 2831, 10, -4 }, { -1275, 10, -3 }, { 2255, 10, -4 }, { 21422, 10, -4 }, { 995, 10, -4 }, { -10969, 10, -4 }, { 5715, 10, -4 }, { 2069, 10, -4 }, { -12131, 10, -4 }, { 273, 10, -3 }, { 293, 10, -3 }, { -14048, 10, -4 }, { -28841, 10, -4 }, { -23429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A9EA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622364, 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 { 35522, 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 { "10930396 42 17979878865809619280", "1100329 8 18123471845848982075", "11578080 2 16736361747300413711", "12422481 6 17985852365836856259", "12553582 1 18265889332437787012", "13140716 1 17838335533930431352", "14251751 93 18267302020010983410", "14713325 29 18119534236996119016", "14955137 171 18264501739894024795", "16945 1 17632020844105801329", "19591789 44 18340205194183042082", "20600515 1 18199201735414117904", "21033648 29 18129368445083638193", "23419403 2 15254594225161097121", "23566358 27 17323240784546395493", "3178227 256 18192161597612647283", "3298306 158 17762620586656523974", "59755656 215 18194404377208591828", "81228 2 18197477710072302336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 732, 10, -2 }, { 559, 10, -2 }, { 153, 10, -2 }, { 945, 10, -2 }, { 18, 10, -2 }, { -43, 10, -2 }, { -35, 10, -1 }, { 72, 10, -2 }, { -6, 10, -1 }, { -133, 10, -2 }, { -63, 10, -2 }, { 35, 10, -2 }, { 19, 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 { 114373, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3123, 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 { 3, 48, 31, 134, 76, 133, 64, 93, 97, 63, 92, 11, 56, 32, 70, 78, 121, 95, 79, 55, 137, 130, 59, 53, 119, 26, 106, 37, 139, 135, 118, 112, 113, 71, 102, 15, 33, 80, 73, 94, 107, 38, 85, 41, 117, 89, 131, 98, 136, 82, 99, 72, 22, 75, 9, 54, 128, 2, 88, 13, 74, 69, 127, 65, 35, 115, 52, 46, 30, 81, 125, 43, 20, 124, 27, 66, 4, 39, 44, 1, 132, 126, 109, 91, 110, 7, 96, 5, 21, 114, 12, 86, 60, 111, 138, 68, 18, 10, 25, 129, 8, 36, 90, 123, 116, 122, 105, 16, 77, 23, 83, 40, 104, 84, 58, 108, 100, 103, 19, 34, 57, 14, 51, 120, 47, 45, 28, 29, 62, 17, 61, 49, 50, 67, 42, 101, 87, 24, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.3", "13 0.62", "14 -0.15", "16 -0.14", "17 -0.04", "18 -0.15", "19 0.14", "2 -0.28", "21 -0.12", "22 0.14", "23 -0.15", "25 0.14", "26 -0.15", "27 -0.01", "28 -0.3", "3 -0.57", "32 0.15", "35 0.37", "38 0.15", "39 0.15", "4 -0.66", "48 0.15", "5 -0.73", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.5", "7 -0.14", "8 0.57", "9 0.48" } }, { 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 { 11, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 donor", "5 2 17 23 26 27 rings", "6 7 10 11 14 16 18 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }