PC-Compounds ::= { { id { id cid 60192568 }, 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, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 10, 19, 16, 23, 73, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 42, 13, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 16, 17, 18, 20, 21, 26, 22, 52, 53, 22, 27, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 34, 63, 33, 64, 35, 65, 66, 67, 68, 33, 69, 70, 35, 71, 72, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { single, single, double, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 24, bottom 23, below 46, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 583, 10, -4 }, { 32128, 10, -4 }, { 20821, 10, -4 }, { -43801, 10, -4 }, { -38226, 10, -4 }, { 29114, 10, -4 }, { 37582, 10, -4 }, { -24673, 10, -4 }, { 10634, 10, -4 }, { -807, 10, -4 }, { 24643, 10, -4 }, { 31551, 10, -4 }, { -14642, 10, -4 }, { 10119, 10, -4 }, { 29363, 10, -4 }, { 30358, 10, -4 }, { 21069, 10, -4 }, { 2419, 10, -3 }, { -5544, 10, -4 }, { 11059, 10, -4 }, { 34548, 10, -4 }, { -1487, 10, -4 }, { 21601, 10, -4 }, { 45903, 10, -4 }, { 48845, 10, -4 }, { 1919, 10, -3 }, { 14188, 10, -4 }, { 402, 10, -2 }, { -10527, 10, -4 }, { -23241, 10, -4 }, { -35771, 10, -4 }, { 24728, 10, -4 }, { 35077, 10, -4 }, { 5028, 10, -4 }, { -73, 10, -2 }, { -54957, 10, -4 }, { -54016, 10, -4 }, { -67025, 10, -4 }, { -65143, 10, -4 }, { -78152, 10, -4 }, { -7721, 10, -3 }, { 9263, 10, -4 }, { 685, 10, -4 }, { 3234, 10, -3 }, { 24431, 10, -4 }, { 30465, 10, -4 }, { -17094, 10, -4 }, { -15373, 10, -4 }, { 18772, 10, -4 }, { 1279, 10, -4 }, { 10167, 10, -4 }, { -16379, 10, -4 }, { -2613, 10, -4 }, { 24439, 10, -4 }, { 11547, 10, -4 }, { 47964, 10, -4 }, { 52966, 10, -4 }, { 48226, 10, -4 }, { 57439, 10, -4 }, { 51569, 10, -4 }, { 46143, 10, -4 }, { 1112, 10, -3 }, { 23812, 10, -4 }, { 48242, 10, -4 }, { -20233, 10, -4 }, { -16856, 10, -4 }, { -32958, 10, -4 }, { -18869, 10, -4 }, { 209, 10, -2 }, { 39237, 10, -4 }, { 7531, 10, -4 }, { -1443, 10, -3 }, { 14329, 10, -4 }, { -44638, 10, -4 }, { -67818, 10, -4 }, { -64408, 10, -4 }, { -87548, 10, -4 }, { -85873, 10, -4 } }, y { { -10452, 10, -4 }, { -9269, 10, -4 }, { -49529, 10, -4 }, { 89, 10, -4 }, { -16001, 10, -4 }, { -19926, 10, -4 }, { 89, 10, -2 }, { -12727, 10, -4 }, { -26436, 10, -4 }, { -16144, 10, -4 }, { -20096, 10, -4 }, { -32955, 10, -4 }, { -22596, 10, -4 }, { -32494, 10, -4 }, { 4547, 10, -4 }, { -8469, 10, -4 }, { 15197, 10, -4 }, { 26084, 10, -4 }, { 2364, 10, -4 }, { 1457, 10, -3 }, { 21817, 10, -4 }, { 846, 10, -3 }, { -3554, 10, -3 }, { -33696, 10, -4 }, { 1483, 10, -4 }, { 39174, 10, -4 }, { 20218, 10, -4 }, { 2998, 10, -3 }, { 792, 10, -3 }, { -476, 10, -3 }, { -1013, 10, -3 }, { 47453, 10, -4 }, { 42903, 10, -4 }, { 19668, 10, -4 }, { 13492, 10, -4 }, { 3124, 10, -4 }, { 12807, 10, -4 }, { -3534, 10, -4 }, { 15834, 10, -4 }, { -508, 10, -4 }, { 9175, 10, -4 }, { -34644, 10, -4 }, { -8238, 10, -4 }, { -25692, 10, -4 }, { -10082, 10, -4 }, { -40732, 10, -4 }, { -27932, 10, -4 }, { -2976, 10, -3 }, { -38984, 10, -4 }, { -38742, 10, -4 }, { -24676, 10, -4 }, { 1593, 10, -4 }, { 9002, 10, -4 }, { -30721, 10, -4 }, { -32138, 10, -4 }, { -27093, 10, -4 }, { -31141, 10, -4 }, { -43887, 10, -4 }, { 8212, 10, -4 }, { -6752, 10, -4 }, { -2206, 10, -4 }, { 42869, 10, -4 }, { 25007, 10, -4 }, { 26512, 10, -4 }, { 3163, 10, -4 }, { -9977, 10, -4 }, { -3139, 10, -4 }, { 4928, 10, -4 }, { 57542, 10, -4 }, { 49493, 10, -4 }, { 24018, 10, -4 }, { 13018, 10, -4 }, { -50805, 10, -4 }, { 18019, 10, -4 }, { -11083, 10, -4 }, { 23371, 10, -4 }, { -5691, 10, -4 }, { 1153, 10, -3 } }, z { { -718, 10, -4 }, { 20556, 10, -4 }, { 20186, 10, -4 }, { -1425, 10, -3 }, { 1433, 10, -4 }, { 258, 10, -4 }, { -8114, 10, -4 }, { -17498, 10, -4 }, { -1597, 10, -3 }, { -13804, 10, -4 }, { -13821, 10, -4 }, { 64, 10, -2 }, { -14944, 10, -4 }, { -30067, 10, -4 }, { 2038, 10, -4 }, { 8379, 10, -4 }, { 5283, 10, -4 }, { -3414, 10, -4 }, { 584, 10, -4 }, { 15807, 10, -4 }, { -11715, 10, -4 }, { 13781, 10, -4 }, { 17694, 10, -4 }, { 11451, 10, -4 }, { -1348, 10, -3 }, { -5034, 10, -4 }, { 28271, 10, -4 }, { -21575, 10, -4 }, { 24518, 10, -4 }, { -29756, 10, -4 }, { -91, 10, -2 }, { -14863, 10, -4 }, { -23, 10, -1 }, { 38759, 10, -4 }, { 36898, 10, -4 }, { -6378, 10, -4 }, { 3617, 10, -4 }, { -8525, 10, -4 }, { 11467, 10, -4 }, { -676, 10, -4 }, { 932, 10, -3 }, { -8839, 10, -4 }, { -21259, 10, -4 }, { -19277, 10, -4 }, { -18119, 10, -4 }, { -1265, 10, -4 }, { -5691, 10, -4 }, { -2315, 10, -3 }, { -31823, 10, -4 }, { -31561, 10, -4 }, { -37736, 10, -4 }, { 506, 10, -4 }, { -7632, 10, -4 }, { 27091, 10, -4 }, { 15006, 10, -4 }, { 19918, 10, -4 }, { 3471, 10, -4 }, { 14744, 10, -4 }, { -14192, 10, -4 }, { -6868, 10, -4 }, { -234, 10, -2 }, { 123, 10, -3 }, { 29943, 10, -4 }, { -27977, 10, -4 }, { 23298, 10, -4 }, { -36952, 10, -4 }, { -34509, 10, -4 }, { -27184, 10, -4 }, { -16149, 10, -4 }, { -30578, 10, -4 }, { 4839, 10, -3 }, { 45078, 10, -4 }, { 27312, 10, -4 }, { 5336, 10, -4 }, { -16299, 10, -4 }, { 19252, 10, -4 }, { -2347, 10, -4 }, { 15432, 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 "0396773800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1331657, 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 { 50837, 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 { "10675989 125 18200312250716932368", "10721379 63 18409456881675624324", "10816530 23 17824547593672193779", "11093857 51 16988574489053235735", "11445158 3 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-2 }, { 181, 10, -2 }, { -308, 10, -2 }, { -223, 10, -2 }, { -92, 10, -1 }, { -105, 10, -2 }, { -159, 10, -2 }, { -85, 10, -2 }, { -44, 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 { 1729222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4371, 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, 39, 15, 52, 4, 21, 22, 2, 48, 54, 42, 43, 46, 31, 18, 19, 44, 35, 34, 53, 32, 5, 24, 56, 17, 11, 59, 7, 50, 16, 38, 8, 51, 30, 41, 49, 14, 9, 6, 58, 36, 33, 3, 28, 29, 20, 12, 57, 25, 37, 13, 47, 10, 55, 27, 45, 23, 26, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "5 -0.57", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }