PC-Compounds ::= { { id { id cid 56588250 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 11, 18, 8, 10, 39, 11, 14, 44, 10, 48, 49, 7, 8, 9, 10, 11, 18, 12, 16, 13, 40, 17, 24, 15, 41, 42, 19, 22, 20, 43, 20, 25, 23, 21, 26, 45, 27, 29, 28, 46, 33, 34, 30, 47, 31, 50, 32, 51, 28, 52, 53, 35, 54, 31, 55, 56, 35, 57, 36, 59, 37, 60, 58, 38, 61, 38, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -2335, 10, -4 }, { 34313, 10, -4 }, { 34521, 10, -4 }, { -918, 10, -3 }, { 27852, 10, -4 }, { 15622, 10, -4 }, { 12838, 10, -4 }, { 29102, 10, -4 }, { 6701, 10, -4 }, { 24703, 10, -4 }, { 19, 10, -3 }, { -4117, 10, -4 }, { -12934, 10, -4 }, { -22215, 10, -4 }, { -33294, 10, -4 }, { 8851, 10, -4 }, { -10748, 10, -4 }, { 36862, 10, -4 }, { -36627, 10, -4 }, { 191, 10, -4 }, { -47179, 10, -4 }, { -40265, 10, -4 }, { 48464, 10, -4 }, { -23873, 10, -4 }, { -19565, 10, -4 }, { -2972, 10, -3 }, { -54087, 10, -4 }, { -50641, 10, -4 }, { -50513, 10, -4 }, { -32532, 10, -4 }, { -30383, 10, -4 }, { -33167, 10, -4 }, { 55583, 10, -4 }, { 52076, 10, -4 }, { -43544, 10, -4 }, { 66316, 10, -4 }, { 62807, 10, -4 }, { 69928, 10, -4 }, { 44247, 10, -4 }, { -5754, 10, -4 }, { -2275, 10, -3 }, { -23192, 10, -4 }, { 17151, 10, -4 }, { -6444, 10, -4 }, { 2043, 10, -4 }, { -37706, 10, -4 }, { -25761, 10, -4 }, { 20877, 10, -4 }, { 37314, 10, -4 }, { -18086, 10, -4 }, { -21574, 10, -4 }, { -62221, 10, -4 }, { -56053, 10, -4 }, { -58584, 10, -4 }, { -40969, 10, -4 }, { -37139, 10, -4 }, { -27742, 10, -4 }, { -46212, 10, -4 }, { 52988, 10, -4 }, { 46712, 10, -4 }, { 71859, 10, -4 }, { 65593, 10, -4 }, { 78276, 10, -4 } }, y { { -40901, 10, -4 }, { 11162, 10, -4 }, { -20681, 10, -4 }, { -21754, 10, -4 }, { -42976, 10, -4 }, { -9268, 10, -4 }, { -23045, 10, -4 }, { -8095, 10, -4 }, { 1972, 10, -4 }, { -29871, 10, -4 }, { -29217, 10, -4 }, { 2759, 10, -4 }, { 1368, 10, -3 }, { -26642, 10, -4 }, { -18467, 10, -4 }, { 12071, 10, -4 }, { 23949, 10, -4 }, { 3669, 10, -4 }, { -5729, 10, -4 }, { 22993, 10, -4 }, { 1475, 10, -4 }, { -24027, 10, -4 }, { 7885, 10, -4 }, { 14636, 10, -4 }, { 34871, 10, -4 }, { 2, 10, -3 }, { -4275, 10, -4 }, { -16943, 10, -4 }, { 14213, 10, -4 }, { 2556, 10, -3 }, { 35658, 10, -4 }, { 12687, 10, -4 }, { 19484, 10, -4 }, { 191, 10, -4 }, { 19771, 10, -4 }, { 23392, 10, -4 }, { 4098, 10, -4 }, { 15698, 10, -4 }, { -22905, 10, -4 }, { -5133, 10, -4 }, { -26632, 10, -4 }, { -3717, 10, -3 }, { 11609, 10, -4 }, { -12702, 10, -4 }, { 30754, 10, -4 }, { -33865, 10, -4 }, { 6849, 10, -4 }, { -50095, 10, -4 }, { -4638, 10, -3 }, { 42871, 10, -4 }, { -5034, 10, -4 }, { 1088, 10, -4 }, { -21267, 10, -4 }, { 19932, 10, -4 }, { 26165, 10, -4 }, { 44148, 10, -4 }, { 17029, 10, -4 }, { 29638, 10, -4 }, { 25671, 10, -4 }, { -878, 10, -3 }, { 32426, 10, -4 }, { -1862, 10, -4 }, { 18746, 10, -4 } }, z { { -3535, 10, -4 }, { -19235, 10, -4 }, { -6852, 10, -4 }, { 761, 10, -3 }, { -3578, 10, -4 }, { -4449, 10, -4 }, { -2671, 10, -4 }, { -7026, 10, -4 }, { -3856, 10, -4 }, { -4211, 10, -4 }, { 215, 10, -4 }, { -1263, 10, -3 }, { -12174, 10, -4 }, { 11493, 10, -4 }, { 5506, 10, -4 }, { 5477, 10, -4 }, { -2684, 10, -4 }, { -9538, 10, -4 }, { 10388, 10, -4 }, { 6071, 10, -4 }, { 4298, 10, -4 }, { -5226, 10, -4 }, { -902, 10, -4 }, { -2093, 10, -3 }, { -2229, 10, -4 }, { 2118, 10, -3 }, { -6494, 10, -4 }, { -11214, 10, -4 }, { 9182, 10, -4 }, { -20337, 10, -4 }, { -11004, 10, -4 }, { 25902, 10, -4 }, { -3954, 10, -4 }, { 10158, 10, -4 }, { 19914, 10, -4 }, { 4054, 10, -4 }, { 18166, 10, -4 }, { 15115, 10, -4 }, { -8475, 10, -4 }, { -19962, 10, -4 }, { 22436, 10, -4 }, { 8597, 10, -4 }, { 12489, 10, -4 }, { 11257, 10, -4 }, { 13468, 10, -4 }, { -9074, 10, -4 }, { -2829, 10, -3 }, { -1648, 10, -4 }, { -4991, 10, -4 }, { 4994, 10, -4 }, { 26275, 10, -4 }, { -11336, 10, -4 }, { -19579, 10, -4 }, { 4651, 10, -4 }, { -27149, 10, -4 }, { -10534, 10, -4 }, { 34249, 10, -4 }, { 23585, 10, -4 }, { -12501, 10, -4 }, { 1305, 10, -3 }, { 1683, 10, -4 }, { 26808, 10, -4 }, { 21358, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1115066, 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 { 66107, 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 { "11513181 2 18059590056771709967", "11578080 2 18269830918151032105", "12422481 6 18041000635524222286", "12788726 201 18043258031901795052", "13560911 43 18116143553869127947", "13811026 1 18334012783766857539", "14394314 77 18342469106311463385", "144659 39 18040989601674351944", "14790565 3 18195538201657454828", "15406563 5 16081641171878509981", "17349148 13 12757440440142012236", "17913733 40 18341330003289374392", "19315958 150 18340210687821175841", "20511986 3 18341611478239782731", "20764821 26 18192143802998175691", "21304303 282 15576096708038381061", "21857420 4 13134546188245194973", "23559900 14 17977100163528641758", "392239 28 18410855473309001992", "4112364 45 17482859778987457569", "460360 51 17750235807418275114", "469060 322 18409452509235542421", "5171179 24 18122066399300957686", "6004065 56 18267015249424415367", "6371009 1 18338513165841218324", "77296 10 16733530642609151328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75534, 10, -2 }, { 1397, 10, -2 }, { 457, 10, -2 }, { 189, 10, -2 }, { 1795, 10, -2 }, { 239, 10, -2 }, { -47, 10, -2 }, { -577, 10, -2 }, { -429, 10, -2 }, { -94, 10, -2 }, { 86, 10, -2 }, { -123, 10, -2 }, { -102, 10, -2 }, { 82, 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 { 1712085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 77, 91, 66, 12, 105, 11, 132, 59, 120, 137, 117, 141, 58, 46, 94, 93, 79, 113, 135, 130, 43, 110, 76, 13, 88, 124, 81, 53, 85, 19, 147, 95, 114, 36, 106, 31, 57, 48, 128, 140, 3, 8, 22, 72, 108, 126, 10, 60, 111, 122, 86, 69, 75, 87, 45, 41, 2, 125, 82, 107, 37, 118, 25, 96, 131, 23, 149, 20, 44, 56, 61, 123, 148, 143, 40, 133, 119, 15, 34, 154, 63, 49, 16, 38, 21, 155, 92, 62, 17, 6, 18, 50, 47, 100, 98, 101, 127, 39, 9, 104, 116, 89, 29, 71, 65, 26, 103, 136, 55, 144, 115, 146, 78, 152, 14, 33, 30, 139, 73, 24, 51, 97, 54, 145, 151, 67, 102, 80, 74, 42, 121, 35, 134, 109, 90, 70, 112, 4, 5, 84, 138, 83, 142, 27, 32, 153, 28, 68, 52, 64, 129, 99, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.57", "10 -0.07", "11 0.72", "12 -0.15", "14 0.44", "15 -0.14", "16 -0.15", "18 0.57", "2 -0.57", "20 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.03", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.27", "4 -0.73", "40 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.88", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.09", "8 -0.24", "9 0.05" } }, { 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 { 7, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "5 3 6 7 8 10 rings", "6 13 17 24 25 30 31 rings", "6 15 19 21 22 27 28 rings", "6 19 21 26 29 32 35 rings", "6 23 33 34 36 37 38 rings", "6 9 12 13 16 17 20 rings" } } }, count { heavy-atom 38, 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 21 } } }