PC-Compounds ::= { { id { id cid 24792369 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 27, 27, 27 }, aid2 { 19, 25, 17, 26, 10, 12, 28, 12, 19, 8, 11, 16, 26, 36, 19, 10, 11, 13, 14, 12, 17, 29, 18, 30, 16, 20, 21, 31, 32, 18, 33, 23, 34, 24, 35, 23, 24, 27, 37, 38, 26, 39, 40, 41, 42, 43 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 35718, 10, -4 }, { -55393, 10, -4 }, { 43607, 10, -4 }, { -6814, 10, -4 }, { 14121, 10, -4 }, { -1592, 10, -4 }, { 32889, 10, -4 }, { 11257, 10, -4 }, { -20096, 10, -4 }, { -19765, 10, -4 }, { -6916, 10, -4 }, { 1021, 10, -4 }, { -32316, 10, -4 }, { -3112, 10, -3 }, { 15188, 10, -4 }, { 28739, 10, -4 }, { -43736, 10, -4 }, { -43124, 10, -4 }, { 18408, 10, -4 }, { 13715, 10, -4 }, { 4068, 10, -4 }, { -9995, 10, -4 }, { 1125, 10, -4 }, { -8524, 10, -4 }, { 4298, 10, -3 }, { 40016, 10, -4 }, { -23459, 10, -4 }, { -362, 10, -3 }, { -32942, 10, -4 }, { -30663, 10, -4 }, { 36127, 10, -4 }, { 28785, 10, -4 }, { -52119, 10, -4 }, { 22254, 10, -4 }, { 5062, 10, -4 }, { 30147, 10, -4 }, { 98, 10, -4 }, { -17104, 10, -4 }, { 53844, 10, -4 }, { 39283, 10, -4 }, { -24799, 10, -4 }, { -31466, 10, -4 }, { -2463, 10, -3 } }, y { { -25256, 10, -4 }, { -533, 10, -3 }, { 4562, 10, -4 }, { -8068, 10, -4 }, { -16016, 10, -4 }, { -2025, 10, -3 }, { 8096, 10, -4 }, { -23161, 10, -4 }, { -11045, 10, -4 }, { -6625, 10, -4 }, { -15172, 10, -4 }, { -13235, 10, -4 }, { -10605, 10, -4 }, { -1779, 10, -4 }, { 22445, 10, -4 }, { 21735, 10, -4 }, { -5781, 10, -4 }, { -1443, 10, -4 }, { -20984, 10, -4 }, { 19421, 10, -4 }, { 26133, 10, -4 }, { 23769, 10, -4 }, { 20083, 10, -4 }, { 26795, 10, -4 }, { -1339, 10, -3 }, { 625, 10, -4 }, { 24474, 10, -4 }, { -5635, 10, -4 }, { -13939, 10, -4 }, { 1616, 10, -4 }, { 26768, 10, -4 }, { 26869, 10, -4 }, { 2274, 10, -4 }, { 1665, 10, -3 }, { 28488, 10, -4 }, { 3854, 10, -4 }, { 17726, 10, -4 }, { 29685, 10, -4 }, { -14711, 10, -4 }, { -15243, 10, -4 }, { 16343, 10, -4 }, { 23597, 10, -4 }, { 34027, 10, -4 } }, z { { -4696, 10, -4 }, { -7818, 10, -4 }, { -8924, 10, -4 }, { 17101, 10, -4 }, { 7898, 10, -4 }, { -15338, 10, -4 }, { 11393, 10, -4 }, { -15196, 10, -4 }, { -717, 10, -4 }, { 12561, 10, -4 }, { -396, 10, -3 }, { 7178, 10, -4 }, { -7716, 10, -4 }, { 19156, 10, -4 }, { 259, 10, -3 }, { 9015, 10, -4 }, { -1223, 10, -4 }, { 12004, 10, -4 }, { -3871, 10, -4 }, { -10946, 10, -4 }, { 10163, 10, -4 }, { -9339, 10, -4 }, { -1691, 10, -3 }, { 4198, 10, -4 }, { 6953, 10, -4 }, { 216, 10, -3 }, { -15716, 10, -4 }, { 26375, 10, -4 }, { -18035, 10, -4 }, { 2945, 10, -3 }, { 2666, 10, -4 }, { 18694, 10, -4 }, { 16845, 10, -4 }, { -17046, 10, -4 }, { 20725, 10, -4 }, { 20206, 10, -4 }, { -27469, 10, -4 }, { 10209, 10, -4 }, { 7106, 10, -4 }, { 17079, 10, -4 }, { -22929, 10, -4 }, { -83, 10, -2 }, { -2093, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A4D3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 517038, 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 { 45895, 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 { "104564 63 18335423443609568688", "10708813 3 18057602281402697086", "12011746 2 18410581703756282556", "12422481 6 18265351525064921545", "13075007 39 17970649578000869499", "13140716 1 18194118757947052282", "13402501 40 18335696109455173124", "14790565 3 17759526968721654356", "14840074 17 18117558646877840820", "15848702 151 18343585135723569579", "17357779 13 18334573512383299853", "20905425 154 18335412409664252197", "22182313 1 18268420253406470906", "23184049 59 18339642359855965224", "23352939 185 18343861096246868531", "23419403 2 18335974273096566397", "23557571 272 18195533588467024678", "3052486 1 17168419338371402661", "474 4 18341613762740793962", "6669772 16 16553097730869336393", "70251023 43 18194685860591445659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52145, 10, -2 }, { 785, 10, -2 }, { 354, 10, -2 }, { 164, 10, -2 }, { 172, 10, -2 }, { 159, 10, -2 }, { 0, 10, 0 }, { -286, 10, -2 }, { -67, 10, -2 }, { -153, 10, -2 }, { 84, 10, -2 }, { 63, 10, -2 }, { 2, 10, -1 }, { 8, 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 { 1136677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, 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, 85, 31, 36, 49, 24, 5, 15, 9, 121, 95, 17, 62, 101, 26, 43, 83, 104, 63, 2, 48, 61, 108, 4, 45, 80, 7, 79, 34, 51, 14, 103, 37, 96, 69, 114, 50, 32, 74, 68, 35, 20, 100, 97, 60, 73, 72, 120, 71, 90, 87, 27, 107, 29, 42, 70, 19, 78, 22, 30, 3, 38, 6, 23, 8, 28, 92, 65, 77, 106, 55, 16, 11, 105, 76, 84, 112, 13, 53, 75, 115, 21, 18, 89, 99, 93, 54, 102, 39, 33, 47, 119, 82, 94, 117, 109, 67, 110, 59, 12, 57, 52, 10, 56, 118, 44, 98, 58, 64, 41, 40, 116, 111, 81, 88, 113, 86, 25, 66, 91, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "10 -0.15", "11 0.26", "12 0.11", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.44", "17 0.19", "18 -0.15", "19 0.72", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.29", "26 0.57", "27 0.14", "28 0.27", "29 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "4 0.03", "5 -0.57", "6 -0.26", "7 -0.73", "8 -0.31" } }, { 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 { 6, 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 { "9", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "3 5 8 19 cation", "5 4 9 10 11 12 rings", "6 15 20 21 22 23 24 rings", "6 5 6 8 11 12 19 rings", "6 9 10 13 14 17 18 rings" } } }, count { heavy-atom 27, 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 8 } } }