PC-Compounds ::= { { id { id cid 46779881 }, 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, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 17, 19, 19, 24, 25, 26, 20, 30, 22, 31, 23, 32, 21, 54, 26, 55, 27, 37, 28, 56, 29, 30, 31, 32, 37, 18, 29, 51, 18, 21, 39, 26, 40, 20, 41, 22, 42, 25, 43, 23, 44, 24, 45, 27, 46, 28, 47, 48, 49, 50, 52, 53, 33, 34, 35, 36, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 38, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 18, bottom 21, below 39, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 17, bottom 26, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 20, bottom 2, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 19, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 17, bottom 25, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 23, bottom 20, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 24, bottom 22, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 23, bottom 27, below 46, parity any, type tetrahedral }, tetrahedral { center 25, above 3, top 21, bottom 28, below 47, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 8, bottom 18, below 48, parity clockwise, 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 { { -5797, 10, -4 }, { 11811, 10, -4 }, { -45103, 10, -4 }, { 568, 10, -4 }, { 14289, 10, -4 }, { 39019, 10, -4 }, { -11729, 10, -4 }, { -51818, 10, -4 }, { 22181, 10, -4 }, { -53203, 10, -4 }, { -37782, 10, -4 }, { 14103, 10, -4 }, { 13344, 10, -4 }, { 53252, 10, -4 }, { 40582, 10, -4 }, { -30888, 10, -4 }, { -17406, 10, -4 }, { -28599, 10, -4 }, { 2457, 10, -4 }, { 9859, 10, -4 }, { -21802, 10, -4 }, { 20475, 10, -4 }, { 29712, 10, -4 }, { 21575, 10, -4 }, { -35269, 10, -4 }, { -41407, 10, -4 }, { 30378, 10, -4 }, { -40797, 10, -4 }, { -3529, 10, -3 }, { 3951, 10, -4 }, { 11263, 10, -4 }, { 50435, 10, -4 }, { -37072, 10, -4 }, { -6707, 10, -4 }, { 4871, 10, -4 }, { 59249, 10, -4 }, { 28581, 10, -4 }, { 18711, 10, -4 }, { -14964, 10, -4 }, { -25807, 10, -4 }, { -3741, 10, -4 }, { 1505, 10, -3 }, { -22409, 10, -4 }, { 26502, 10, -4 }, { 34942, 10, -4 }, { 16378, 10, -4 }, { -34214, 10, -4 }, { -39828, 10, -4 }, { 35239, 10, -4 }, { 38028, 10, -4 }, { -29789, 10, -4 }, { -33982, 10, -4 }, { -42612, 10, -4 }, { -11257, 10, -4 }, { -58146, 10, -4 }, { -56551, 10, -4 }, { -28189, 10, -4 }, { -38544, 10, -4 }, { -45814, 10, -4 }, { -15447, 10, -4 }, { -2886, 10, -4 }, { -9402, 10, -4 }, { 11799, 10, -4 }, { 245, 10, -3 }, { -4385, 10, -4 }, { 6205, 10, -3 }, { 68351, 10, -4 }, { 54049, 10, -4 }, { 1132, 10, -3 }, { 23946, 10, -4 }, { 13837, 10, -4 } }, y { { 1394, 10, -4 }, { 10252, 10, -4 }, { 14688, 10, -4 }, { -24439, 10, -4 }, { -13106, 10, -4 }, { -1435, 10, -4 }, { 27078, 10, -4 }, { -789, 10, -4 }, { 3473, 10, -3 }, { 37107, 10, -4 }, { -27184, 10, -4 }, { -38659, 10, -4 }, { -36159, 10, -4 }, { -1553, 10, -3 }, { 47882, 10, -4 }, { -1094, 10, -3 }, { 9048, 10, -4 }, { -23, 10, -3 }, { -444, 10, -4 }, { -13844, 10, -4 }, { 17324, 10, -4 }, { -13939, 10, -4 }, { -1883, 10, -4 }, { 11134, 10, -4 }, { 24197, 10, -4 }, { 7908, 10, -4 }, { 23201, 10, -4 }, { 31148, 10, -4 }, { -23491, 10, -4 }, { -36387, 10, -4 }, { -25052, 10, -4 }, { -8763, 10, -4 }, { -32601, 10, -4 }, { -46563, 10, -4 }, { -22641, 10, -4 }, { -7347, 10, -4 }, { 46531, 10, -4 }, { 57805, 10, -4 }, { 16182, 10, -4 }, { -5017, 10, -4 }, { -715, 10, -4 }, { -14926, 10, -4 }, { 1093, 10, -3 }, { -23089, 10, -4 }, { -3068, 10, -4 }, { 13163, 10, -4 }, { 31753, 10, -4 }, { 15332, 10, -4 }, { 21865, 10, -4 }, { 24483, 10, -4 }, { -8915, 10, -4 }, { 38916, 10, -4 }, { 23921, 10, -4 }, { 33033, 10, -4 }, { 4615, 10, -4 }, { 4144, 10, -3 }, { -32299, 10, -4 }, { -42874, 10, -4 }, { -29439, 10, -4 }, { -4449, 10, -3 }, { -56527, 10, -4 }, { -4644, 10, -3 }, { -17255, 10, -4 }, { -3224, 10, -3 }, { -16978, 10, -4 }, { 3133, 10, -4 }, { -13235, 10, -4 }, { -11097, 10, -4 }, { 5606, 10, -3 }, { 67166, 10, -4 }, { 5869, 10, -3 } }, z { { -92, 10, -4 }, { 13037, 10, -4 }, { -2102, 10, -4 }, { 89, 10, -2 }, { -13139, 10, -4 }, { -9093, 10, -4 }, { -11674, 10, -4 }, { 14286, 10, -4 }, { 6242, 10, -4 }, { -1542, 10, -3 }, { 13475, 10, -4 }, { 21077, 10, -4 }, { -14305, 10, -4 }, { 2416, 10, -4 }, { 10949, 10, -4 }, { -1697, 10, -4 }, { 3028, 10, -4 }, { 7817, 10, -4 }, { 11381, 10, -4 }, { 10725, 10, -4 }, { -9098, 10, -4 }, { -292, 10, -4 }, { 165, 10, -3 }, { 2558, 10, -4 }, { -6342, 10, -4 }, { 993, 10, -3 }, { 5689, 10, -4 }, { -18746, 10, -4 }, { 2029, 10, -4 }, { 14636, 10, -4 }, { -18999, 10, -4 }, { -7381, 10, -4 }, { -982, 10, -3 }, { 11901, 10, -4 }, { -32338, 10, -4 }, { -19419, 10, -4 }, { 898, 10, -3 }, { 9252, 10, -4 }, { 11045, 10, -4 }, { 17277, 10, -4 }, { 20427, 10, -4 }, { 2036, 10, -3 }, { -17975, 10, -4 }, { 271, 10, -4 }, { 1125, 10, -3 }, { -6897, 10, -4 }, { 1563, 10, -4 }, { 17859, 10, -4 }, { 15431, 10, -4 }, { -2052, 10, -4 }, { -11589, 10, -4 }, { -22343, 10, -4 }, { -26772, 10, -4 }, { -4002, 10, -4 }, { 19313, 10, -4 }, { -23455, 10, -4 }, { -16199, 10, -4 }, { -6374, 10, -4 }, { -15576, 10, -4 }, { 18111, 10, -4 }, { 14297, 10, -4 }, { 1309, 10, -4 }, { -3885, 10, -3 }, { -36988, 10, -4 }, { -31023, 10, -4 }, { -20744, 10, -4 }, { -17966, 10, -4 }, { -28271, 10, -4 }, { 1711, 10, -3 }, { 11397, 10, -4 }, { -49, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9CDE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799251, 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 { 86379, 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 17770230662487264102", "11578080 2 17679022599808962951", "12160290 23 17406806945428468081", "13140716 1 18409166640718090089", "13911987 19 18190480267991821588", "140371 6 18200317593756247904", "15775530 1 17906190782058380834", "17921350 177 18269551633502368095", "22393880 68 18409725140705259342", "23559900 14 18342735204439941321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 689, 10, 0 }, { 998, 10, -2 }, { 73, 10, -1 }, { 203, 10, -2 }, { 6, 10, -2 }, { 555, 10, -2 }, { 11, 10, -1 }, { 43, 10, -1 }, { 221, 10, -2 }, { -18, 10, -1 }, { -159, 10, -2 }, { -5, 10, -2 }, { -124, 10, -2 }, { 365, 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 { 1407633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 20, 13, 6, 22, 31, 2, 27, 28, 32, 26, 9, 10, 18, 14, 24, 30, 12, 3, 5, 21, 25, 17, 15, 19, 29, 8, 4, 7, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.57", "13 -0.57", "14 -0.57", "15 -0.57", "16 -0.73", "17 0.28", "18 0.3", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.57", "3 -0.56", "30 0.66", "31 0.66", "32 0.66", "33 0.06", "34 0.06", "35 0.06", "36 0.06", "37 0.66", "38 0.06", "4 -0.43", "5 -0.43", "51 0.37", "54 0.4", "55 0.4", "56 0.4", "6 -0.43", "7 -0.68", "8 -0.68", "9 -0.43" } }, { 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 { 164, 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 { "17", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "6 2 19 20 22 23 24 rings", "6 3 17 18 21 25 26 rings" } } }, count { heavy-atom 38, atom-chiral 10, atom-chiral-def 7, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }