PC-Compounds ::= { { id { id cid 49786370 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 8, 11, 13, 32, 33, 29, 13, 15, 39, 11, 19, 29, 56, 57, 9, 12, 13, 10, 34, 35, 11, 14, 36, 37, 38, 16, 17, 18, 40, 41, 21, 22, 19, 42, 20, 43, 44, 45, 23, 46, 47, 24, 48, 25, 49, 27, 28, 26, 29, 26, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55, 58, 59, 60 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 12, below 13, 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 }, conformers { { x { { 26489, 10, -4 }, { 1791, 10, -4 }, { -46539, 10, -4 }, { -10152, 10, -4 }, { -1448, 10, -4 }, { 32002, 10, -4 }, { -16767, 10, -4 }, { 20158, 10, -4 }, { 20797, 10, -4 }, { 24545, 10, -4 }, { 27828, 10, -4 }, { 27037, 10, -4 }, { 5953, 10, -4 }, { 25536, 10, -4 }, { -15416, 10, -4 }, { 22385, 10, -4 }, { 29753, 10, -4 }, { -2299, 10, -3 }, { 3283, 10, -3 }, { -22702, 10, -4 }, { 9389, 10, -4 }, { 32345, 10, -4 }, { -29048, 10, -4 }, { 6353, 10, -4 }, { 29309, 10, -4 }, { 16312, 10, -4 }, { -21319, 10, -4 }, { -42652, 10, -4 }, { -7196, 10, -4 }, { -27196, 10, -4 }, { -48529, 10, -4 }, { -40801, 10, -4 }, { -38056, 10, -4 }, { 11363, 10, -4 }, { 28706, 10, -4 }, { 23367, 10, -4 }, { 25692, 10, -4 }, { 3785, 10, -3 }, { 3119, 10, -4 }, { -20067, 10, -4 }, { -15723, 10, -4 }, { 30722, 10, -4 }, { -33388, 10, -4 }, { -18692, 10, -4 }, { 36167, 10, -4 }, { -12396, 10, -4 }, { -27892, 10, -4 }, { 2039, 10, -4 }, { 42526, 10, -4 }, { 37064, 10, -4 }, { 14196, 10, -4 }, { -10685, 10, -4 }, { -48783, 10, -4 }, { -20599, 10, -4 }, { -59134, 10, -4 }, { -15243, 10, -4 }, { -26287, 10, -4 }, { -44265, 10, -4 }, { -33969, 10, -4 }, { -30224, 10, -4 } }, y { { 29191, 10, -4 }, { 36225, 10, -4 }, { -1723, 10, -4 }, { -49991, 10, -4 }, { 28299, 10, -4 }, { 16318, 10, -4 }, { -33253, 10, -4 }, { 26002, 10, -4 }, { 10799, 10, -4 }, { 625, 10, -3 }, { 16983, 10, -4 }, { 33932, 10, -4 }, { 3085, 10, -3 }, { -6473, 10, -4 }, { 31766, 10, -4 }, { -18184, 10, -4 }, { -7799, 10, -4 }, { 2227, 10, -3 }, { 3739, 10, -4 }, { 7563, 10, -4 }, { -23251, 10, -4 }, { -24421, 10, -4 }, { 5066, 10, -4 }, { -34554, 10, -4 }, { -35724, 10, -4 }, { -40791, 10, -4 }, { 5737, 10, -4 }, { 2109, 10, -4 }, { -39839, 10, -4 }, { 345, 10, -3 }, { -178, 10, -4 }, { 493, 10, -4 }, { -861, 10, -4 }, { 6382, 10, -4 }, { 8154, 10, -4 }, { 31388, 10, -4 }, { 44715, 10, -4 }, { 32134, 10, -4 }, { 24353, 10, -4 }, { 32329, 10, -4 }, { 41885, 10, -4 }, { -17529, 10, -4 }, { 25681, 10, -4 }, { 22919, 10, -4 }, { 3062, 10, -4 }, { 3795, 10, -4 }, { 1534, 10, -4 }, { -18026, 10, -4 }, { -20599, 10, -4 }, { -40578, 10, -4 }, { -49605, 10, -4 }, { 7838, 10, -4 }, { 1582, 10, -4 }, { 4079, 10, -4 }, { -247, 10, -3 }, { -24999, 10, -4 }, { -36778, 10, -4 }, { -2888, 10, -4 }, { 9227, 10, -4 }, { -8515, 10, -4 } }, z { { 528, 10, -3 }, { 4092, 10, -4 }, { 26715, 10, -4 }, { -13177, 10, -4 }, { -17557, 10, -4 }, { 24471, 10, -4 }, { 1033, 10, -4 }, { -7351, 10, -4 }, { -9792, 10, -4 }, { 3752, 10, -4 }, { 11724, 10, -4 }, { -184, 10, -2 }, { -6137, 10, -4 }, { 8983, 10, -4 }, { -18864, 10, -4 }, { 1118, 10, -4 }, { 22201, 10, -4 }, { -28124, 10, -4 }, { 29421, 10, -4 }, { -23759, 10, -4 }, { 1044, 10, -4 }, { -6398, 10, -4 }, { -10311, 10, -4 }, { -6544, 10, -4 }, { -13985, 10, -4 }, { -14058, 10, -4 }, { 1284, 10, -4 }, { -9462, 10, -4 }, { -6631, 10, -4 }, { 13725, 10, -4 }, { 298, 10, -3 }, { 14572, 10, -4 }, { 38156, 10, -4 }, { -13105, 10, -4 }, { -16898, 10, -4 }, { -28392, 10, -4 }, { -16929, 10, -4 }, { -18225, 10, -4 }, { -2572, 10, -3 }, { -8971, 10, -4 }, { -23062, 10, -4 }, { 26923, 10, -4 }, { -28899, 10, -4 }, { -382, 10, -2 }, { 39727, 10, -4 }, { -23696, 10, -4 }, { -31326, 10, -4 }, { 7063, 10, -4 }, { -6457, 10, -4 }, { -19838, 10, -4 }, { -20053, 10, -4 }, { 796, 10, -4 }, { -18419, 10, -4 }, { 22312, 10, -4 }, { 358, 10, -3 }, { 6679, 10, -4 }, { 1177, 10, -4 }, { 46944, 10, -4 }, { 39386, 10, -4 }, { 37941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AE0200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1049656, 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 { 45786, 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 { "12156800 1 12910337663764143750", "12788726 201 15539234197700569798", "1361 2 18338217329100570791", "15297060 5 17337062702201345395", "15420108 30 17977378661840412864", "17921350 177 18113610196936224642", "19315092 285 16479876591156349863", "19734167 9 17913747664903503154", "1979834 28 18410570700066141105", "20764821 26 18337956813068502950", "20775438 99 17112359527207039293", "21133410 90 16835971307866659623", "21315764 371 17916300735409162537", "238918 7 17764545938675093098", "25222932 49 16879930774624004035", "25265897 201 14955394669954749305", "27425 322 17345207781666812473", "35225 105 17840301456209357575", "57527358 35 14979082836437984362", "6287921 2 18343028770092351475", "66674814 147 17255053282433123598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6407, 10, -1 }, { 775, 10, -2 }, { 608, 10, -2 }, { 309, 10, -2 }, { 682, 10, -2 }, { 299, 10, -2 }, { 223, 10, -2 }, { 122, 10, -2 }, { 374, 10, -2 }, { -403, 10, -2 }, { -416, 10, -2 }, { 175, 10, -2 }, { -77, 10, -2 }, { 273, 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 { 1396917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 93, 24, 89, 5, 90, 91, 56, 77, 105, 17, 115, 64, 53, 26, 31, 83, 79, 100, 70, 58, 86, 122, 69, 62, 121, 92, 51, 65, 112, 94, 95, 47, 28, 114, 34, 82, 42, 124, 118, 49, 13, 76, 125, 61, 102, 116, 6, 63, 43, 32, 2, 113, 9, 68, 110, 123, 8, 107, 18, 108, 98, 37, 27, 97, 103, 23, 1, 55, 99, 29, 59, 104, 22, 88, 71, 33, 46, 85, 39, 36, 66, 41, 84, 10, 111, 72, 38, 57, 67, 96, 19, 117, 15, 119, 30, 21, 45, 109, 106, 4, 44, 60, 25, 54, 35, 120, 12, 81, 48, 40, 7, 52, 74, 16, 101, 80, 11, 14, 73, 50, 78, 87, 126, 20, 75 } } } } }, 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 -0.36", "10 -0.14", "11 0.39", "13 0.57", "15 0.3", "17 -0.15", "19 0.16", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "39 0.37", "4 -0.57", "42 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.37", "6 -0.62", "7 -0.8", "8 0.34", "9 0.14" } }, { 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 { 96, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 8 9 10 11 rings", "6 16 21 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 6 10 11 14 17 19 rings" } } }, count { heavy-atom 33, 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 4 } } }