PC-Compounds ::= { { id { id cid 69950698 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, n, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 17, 57, 26, 33, 35, 34, 36, 13, 14, 17, 15, 21, 22, 22, 28, 22, 29, 29, 64, 65, 11, 12, 15, 16, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 20, 47, 23, 48, 24, 49, 26, 50, 51, 52, 53, 54, 25, 55, 25, 56, 58, 27, 59, 60, 61, 30, 31, 30, 32, 33, 62, 34, 63, 34, 66, 67, 68, 69, 70, 71 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 5, bottom 20, below 47, parity any, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -49513, 10, -4 }, { -80828, 10, -4 }, { 5851, 10, -3 }, { 64407, 10, -4 }, { -44209, 10, -4 }, { 93, 10, -4 }, { 1932, 10, -3 }, { 13438, 10, -4 }, { 26949, 10, -4 }, { -15861, 10, -4 }, { -27042, 10, -4 }, { -23211, 10, -4 }, { -37887, 10, -4 }, { -34369, 10, -4 }, { -6733, 10, -4 }, { -6866, 10, -4 }, { -54869, 10, -4 }, { -5941, 10, -4 }, { 34, 10, -3 }, { -64207, 10, -4 }, { -5096, 10, -4 }, { 11503, 10, -4 }, { 2187, 10, -4 }, { 847, 10, -3 }, { 9393, 10, -4 }, { -77837, 10, -4 }, { -87742, 10, -4 }, { 30264, 10, -4 }, { 24479, 10, -4 }, { 33362, 10, -4 }, { 38922, 10, -4 }, { 44833, 10, -4 }, { 50348, 10, -4 }, { 5331, 10, -3 }, { 55667, 10, -4 }, { 76416, 10, -4 }, { -22881, 10, -4 }, { -31834, 10, -4 }, { -27913, 10, -4 }, { -16491, 10, -4 }, { -33637, 10, -4 }, { -45406, 10, -4 }, { -39198, 10, -4 }, { -30397, 10, -4 }, { 264, 10, -4 }, { -12919, 10, -4 }, { -60585, 10, -4 }, { -1057, 10, -3 }, { -261, 10, -4 }, { -59956, 10, -4 }, { -66119, 10, -4 }, { -13611, 10, -4 }, { -8342, 10, -4 }, { 2702, 10, -4 }, { 3071, 10, -4 }, { 14091, 10, -4 }, { -56957, 10, -4 }, { 15775, 10, -4 }, { -97074, 10, -4 }, { -89825, 10, -4 }, { -83677, 10, -4 }, { 36772, 10, -4 }, { 47341, 10, -4 }, { 36529, 10, -4 }, { 19981, 10, -4 }, { 45682, 10, -4 }, { 56423, 10, -4 }, { 63035, 10, -4 }, { 84355, 10, -4 }, { 79336, 10, -4 }, { 75133, 10, -4 } }, y { { -14497, 10, -4 }, { -13667, 10, -4 }, { -18533, 10, -4 }, { -4668, 10, -4 }, { -894, 10, -4 }, { 20835, 10, -4 }, { 7812, 10, -4 }, { 25048, 10, -4 }, { 29228, 10, -4 }, { 2462, 10, -4 }, { -4119, 10, -4 }, { 12248, 10, -4 }, { -1072, 10, -3 }, { 5487, 10, -4 }, { 10834, 10, -4 }, { -7972, 10, -4 }, { -7128, 10, -4 }, { -8204, 10, -4 }, { -17167, 10, -4 }, { 3668, 10, -4 }, { 34555, 10, -4 }, { 17757, 10, -4 }, { -1763, 10, -3 }, { -26595, 10, -4 }, { -26826, 10, -4 }, { -1766, 10, -4 }, { 8369, 10, -4 }, { 4829, 10, -4 }, { 21804, 10, -4 }, { 11757, 10, -4 }, { -5298, 10, -4 }, { 8552, 10, -4 }, { -8545, 10, -4 }, { -1614, 10, -4 }, { -31722, 10, -4 }, { 2319, 10, -4 }, { -11595, 10, -4 }, { 3463, 10, -4 }, { 20288, 10, -4 }, { 1709, 10, -3 }, { -19093, 10, -4 }, { -1492, 10, -3 }, { 1343, 10, -3 }, { -1596, 10, -4 }, { 4862, 10, -4 }, { 15832, 10, -4 }, { -14041, 10, -4 }, { -912, 10, -4 }, { -17291, 10, -4 }, { 8466, 10, -4 }, { 11285, 10, -4 }, { 35738, 10, -4 }, { 37615, 10, -4 }, { 41479, 10, -4 }, { -17691, 10, -4 }, { -3375, 10, -3 }, { -1859, 10, -3 }, { -34123, 10, -4 }, { 3359, 10, -4 }, { 1573, 10, -3 }, { 13303, 10, -4 }, { -10821, 10, -4 }, { 13735, 10, -4 }, { 31471, 10, -4 }, { 3621, 10, -3 }, { -34845, 10, -4 }, { -32228, 10, -4 }, { -38537, 10, -4 }, { -1261, 10, -4 }, { 352, 10, -4 }, { 13076, 10, -4 } }, z { { -13628, 10, -4 }, { -11371, 10, -4 }, { 6451, 10, -4 }, { -16891, 10, -4 }, { 5153, 10, -4 }, { 15526, 10, -4 }, { 12594, 10, -4 }, { -3186, 10, -4 }, { -21991, 10, -4 }, { 1403, 10, -3 }, { 22616, 10, -4 }, { 4418, 10, -4 }, { 14028, 10, -4 }, { -3667, 10, -4 }, { 23271, 10, -4 }, { 7068, 10, -4 }, { -2679, 10, -4 }, { -6848, 10, -4 }, { 1469, 10, -3 }, { -8156, 10, -4 }, { 15559, 10, -4 }, { 7922, 10, -4 }, { -13142, 10, -4 }, { 8395, 10, -4 }, { -552, 10, -3 }, { -12208, 10, -4 }, { -17337, 10, -4 }, { 5375, 10, -4 }, { -10174, 10, -4 }, { -6442, 10, -4 }, { 9433, 10, -4 }, { -13909, 10, -4 }, { 2062, 10, -4 }, { -9623, 10, -4 }, { 1827, 10, -4 }, { -13644, 10, -4 }, { 29473, 10, -4 }, { 2897, 10, -3 }, { 10256, 10, -4 }, { -275, 10, -3 }, { 8349, 10, -4 }, { 20823, 10, -4 }, { -9485, 10, -4 }, { -10936, 10, -4 }, { 29233, 10, -4 }, { 3085, 10, -3 }, { 3632, 10, -4 }, { -13352, 10, -4 }, { 25532, 10, -4 }, { -17047, 10, -4 }, { -497, 10, -4 }, { 22342, 10, -4 }, { 5558, 10, -4 }, { 18921, 10, -4 }, { -23967, 10, -4 }, { 14326, 10, -4 }, { -18357, 10, -4 }, { -10417, 10, -4 }, { -20059, 10, -4 }, { -9535, 10, -4 }, { -262, 10, -2 }, { 18569, 10, -4 }, { -23123, 10, -4 }, { -24366, 10, -4 }, { -24323, 10, -4 }, { 5049, 10, -4 }, { -9081, 10, -4 }, { 6164, 10, -4 }, { -20255, 10, -4 }, { -328, 10, -3 }, { -15215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B5CEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1475043, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60933, 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 14923941258878630072", "11513181 2 17770519546799856278", "11578080 2 17533778204822603277", "11828532 37 15983961805008903871", "12166972 35 18412826897604674956", "12422481 6 17838927853133506154", "12788726 201 18271260326638683488", "12838862 33 18335700577286602292", "13782708 43 17985259919172178391", "13811026 1 18201152243129115931", "14068700 675 18201440251231878912", "14294032 229 17773049557510267521", "15183329 4 18040716956897304197", "15188451 53 16343705434937209193", "15324884 4 17901105540833152041", "17349148 13 18130239202357547178", "20028762 73 17203610393218305478", "20775438 99 17481119616413909383", "21033648 29 15357981221695326137", "21781051 124 18339645659056201419", "23559900 14 17894634793948006777", "23576562 1 18115877479959150631", "24893992 56 18201152240111191063", "249057 3 18201432610753727447", "27425 322 15792299326962570833", "3633792 109 18408325501401269236", "4093350 32 14418125176309848201", "4098825 35 18115298978889200469", "463206 1 18272650190365642147", "484989 97 18193847157000584435", "5104073 3 11599187395378266151", "57527452 28 16128664054461847838", "59682541 52 18040437698387274388", "59755656 215 18272652324800812751", "6669772 16 17985816271148244992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69248, 10, -2 }, { 185, 10, -1 }, { 3, 10, 0 }, { 202, 10, -2 }, { 2193, 10, -2 }, { 42, 10, -2 }, { -27, 10, -2 }, { -459, 10, -2 }, { 1351, 10, -2 }, { -271, 10, -2 }, { -24, 10, -2 }, { 73, 10, -2 }, { 58, 10, -2 }, { -111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1483681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 17, 72, 49, 113, 124, 48, 93, 55, 59, 118, 90, 132, 82, 40, 98, 79, 130, 123, 138, 134, 101, 147, 7, 80, 83, 126, 121, 84, 122, 33, 125, 20, 120, 110, 114, 18, 46, 142, 143, 128, 108, 66, 36, 25, 19, 68, 139, 140, 94, 37, 107, 137, 99, 44, 96, 95, 27, 78, 16, 51, 109, 32, 133, 42, 75, 76, 63, 53, 119, 52, 85, 145, 38, 146, 50, 30, 117, 104, 111, 10, 74, 69, 5, 65, 29, 86, 141, 41, 97, 9, 112, 73, 67, 135, 129, 127, 28, 39, 6, 87, 103, 31, 43, 136, 77, 11, 115, 62, 100, 131, 14, 56, 35, 116, 102, 88, 15, 21, 47, 92, 105, 70, 89, 45, 24, 71, 144, 81, 91, 106, 58, 61, 4, 64, 26, 54, 23, 2, 22, 60, 3, 12, 8, 13, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 -0.68", "10 0.14", "13 0.27", "14 0.27", "15 0.37", "16 -0.14", "17 0.55", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 0.37", "22 0.72", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.45", "27 0.06", "28 0.31", "29 0.41", "3 -0.36", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 0.28", "36 0.28", "4 -0.36", "48 0.15", "49 0.15", "5 -0.81", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "6 -0.84", "62 0.15", "63 0.15", "64 0.4", "65 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 9 donor", "4 6 7 8 22 cation", "6 16 18 19 23 24 25 rings", "6 28 30 31 32 33 34 rings", "6 5 10 11 12 13 14 rings", "6 7 8 22 28 29 30 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }