PC-Compounds ::= { { id { id cid 46876549 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 10, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 34 }, aid2 { 6, 9, 10, 11, 8, 9, 12, 13, 22, 23, 20, 51, 21, 50, 25, 27, 53, 29, 55, 58, 23, 30, 31, 24, 28, 47, 31, 32, 30, 34, 33, 34, 33, 56, 57, 21, 22, 35, 23, 36, 25, 37, 38, 26, 29, 39, 40, 41, 27, 42, 43, 28, 44, 45, 46, 48, 49, 32, 52, 33, 54 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, single } }, stereo { tetrahedral { center 20, above 4, top 21, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 23, bottom 20, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 25, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 14, bottom 21, below 38, parity any, type tetrahedral }, tetrahedral { center 24, above 15, top 26, bottom 29, below 39, parity any, type tetrahedral }, tetrahedral { center 27, above 7, top 28, bottom 26, below 44, 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 }, conformers { { x { { 29557, 10, -4 }, { 37601, 10, -4 }, { -1114, 10, -3 }, { -14775, 10, -4 }, { -27962, 10, -4 }, { 1635, 10, -3 }, { -13566, 10, -4 }, { 30038, 10, -4 }, { 27678, 10, -4 }, { 41489, 10, -4 }, { 3195, 10, -3 }, { 50008, 10, -4 }, { 41499, 10, -4 }, { -27345, 10, -4 }, { 7973, 10, -4 }, { -41579, 10, -4 }, { -669, 10, -3 }, { -10525, 10, -4 }, { -32204, 10, -4 }, { -7737, 10, -4 }, { -17486, 10, -4 }, { -123, 10, -3 }, { -2236, 10, -3 }, { 13483, 10, -4 }, { 11078, 10, -4 }, { 1765, 10, -4 }, { -10264, 10, -4 }, { -5681, 10, -4 }, { 25861, 10, -4 }, { -1989, 10, -3 }, { -403, 10, -2 }, { -289, 10, -2 }, { -23783, 10, -4 }, { -2913, 10, -4 }, { -767, 10, -4 }, { -1222, 10, -3 }, { 1295, 10, -4 }, { -30749, 10, -4 }, { 15905, 10, -4 }, { 8426, 10, -4 }, { 18691, 10, -4 }, { 935, 10, -4 }, { 2782, 10, -4 }, { -18985, 10, -4 }, { -5768, 10, -4 }, { -12066, 10, -4 }, { 7524, 10, -4 }, { 23868, 10, -4 }, { 34038, 10, -4 }, { -23899, 10, -4 }, { -8154, 10, -4 }, { -48321, 10, -4 }, { -21104, 10, -4 }, { 7651, 10, -4 }, { 40829, 10, -4 }, { -28246, 10, -4 }, { -42102, 10, -4 }, { 56771, 10, -4 } }, y { { 16468, 10, -4 }, { -1032, 10, -3 }, { 27438, 10, -4 }, { 42096, 10, -4 }, { 18322, 10, -4 }, { 24747, 10, -4 }, { -3882, 10, -3 }, { -20221, 10, -4 }, { 2358, 10, -4 }, { 23556, 10, -4 }, { 15287, 10, -4 }, { -4347, 10, -4 }, { -16635, 10, -4 }, { 9189, 10, -4 }, { -17741, 10, -4 }, { -6303, 10, -4 }, { 798, 10, -4 }, { -19673, 10, -4 }, { -29559, 10, -4 }, { 30025, 10, -4 }, { 18656, 10, -4 }, { 31537, 10, -4 }, { 21529, 10, -4 }, { -23048, 10, -4 }, { 22751, 10, -4 }, { -21448, 10, -4 }, { -25105, 10, -4 }, { -22956, 10, -4 }, { -15407, 10, -4 }, { 371, 10, -4 }, { 4755, 10, -4 }, { -9156, 10, -4 }, { -19467, 10, -4 }, { -9674, 10, -4 }, { 28147, 10, -4 }, { 9049, 10, -4 }, { 41947, 10, -4 }, { 28591, 10, -4 }, { -33697, 10, -4 }, { 12223, 10, -4 }, { 25354, 10, -4 }, { -11021, 10, -4 }, { -27851, 10, -4 }, { -19035, 10, -4 }, { -32231, 10, -4 }, { -15693, 10, -4 }, { -756, 10, -3 }, { -4646, 10, -4 }, { -16932, 10, -4 }, { 17486, 10, -4 }, { 49139, 10, -4 }, { 9962, 10, -4 }, { -40798, 10, -4 }, { -10161, 10, -4 }, { 24166, 10, -4 }, { -36945, 10, -4 }, { -2943, 10, -3 }, { 1033, 10, -4 } }, z { { -1422, 10, -3 }, { -5087, 10, -4 }, { -4814, 10, -4 }, { 21451, 10, -4 }, { 25713, 10, -4 }, { -9889, 10, -4 }, { 19443, 10, -4 }, { 524, 10, -3 }, { -6561, 10, -4 }, { -5912, 10, -4 }, { -28989, 10, -4 }, { 3407, 10, -4 }, { -18138, 10, -4 }, { -5074, 10, -4 }, { 3473, 10, -3 }, { -12446, 10, -4 }, { -14717, 10, -4 }, { -27441, 10, -4 }, { -29646, 10, -4 }, { 18564, 10, -4 }, { 16227, 10, -4 }, { 4874, 10, -4 }, { 2064, 10, -4 }, { 22257, 10, -4 }, { 311, 10, -3 }, { 12668, 10, -4 }, { 21275, 10, -4 }, { 35678, 10, -4 }, { 17899, 10, -4 }, { -12369, 10, -4 }, { -5413, 10, -4 }, { -16852, 10, -4 }, { -24665, 10, -4 }, { -22369, 10, -4 }, { 26782, 10, -4 }, { 16608, 10, -4 }, { 2559, 10, -4 }, { 181, 10, -3 }, { 23389, 10, -4 }, { 4322, 10, -4 }, { 10531, 10, -4 }, { 9425, 10, -4 }, { 385, 10, -3 }, { 18638, 10, -4 }, { 41508, 10, -4 }, { 40817, 10, -4 }, { 3411, 10, -3 }, { 17384, 10, -4 }, { 25026, 10, -4 }, { 34508, 10, -4 }, { 22511, 10, -4 }, { -365, 10, -4 }, { 2526, 10, -3 }, { -24782, 10, -4 }, { 3854, 10, -4 }, { -35301, 10, -4 }, { -27589, 10, -4 }, { -1233, 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 "02CB478500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306847, 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 { 112293, 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 17060064714043318089", "12539773 59 18267293244997243205", "12788726 201 18273225204571195548", "14856354 85 16167779940877761267", "15297060 5 17270303285572705377", "15403338 16 17174060808142999769", "20587220 17 17120599701443705611", "20600515 1 17260967439425187279", "20764821 26 17614561866519550056", "23419403 2 17400091154349537859", "238 59 17313097506333178984", "35225 105 17610107538525059419", "4409770 3 16966046896445285420", "469060 322 17391888402284676562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61295, 10, -2 }, { 67, 10, -1 }, { 479, 10, -2 }, { 383, 10, -2 }, { 435, 10, -2 }, { 104, 10, -2 }, { 75, 10, -2 }, { -33, 10, -2 }, { -395, 10, -2 }, { -7, 10, -1 }, { 302, 10, -2 }, { -132, 10, -2 }, { -243, 10, -2 }, { -313, 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 { 1270911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3523, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 116, 39, 130, 104, 19, 40, 122, 51, 41, 123, 35, 134, 49, 129, 75, 126, 125, 34, 60, 121, 74, 12, 120, 57, 132, 68, 127, 62, 4, 107, 18, 10, 28, 80, 143, 72, 144, 2, 128, 79, 69, 137, 71, 37, 77, 25, 43, 135, 89, 124, 109, 58, 90, 141, 23, 94, 99, 110, 46, 50, 38, 48, 82, 106, 76, 85, 111, 63, 54, 11, 102, 83, 108, 119, 15, 65, 66, 21, 131, 55, 117, 53, 96, 42, 112, 14, 114, 47, 16, 92, 61, 133, 31, 45, 140, 13, 105, 3, 97, 44, 145, 81, 20, 67, 88, 142, 6, 86, 59, 93, 64, 26, 113, 98, 30, 100, 33, 27, 70, 56, 84, 73, 136, 118, 87, 22, 91, 78, 24, 7, 36, 5, 138, 52, 139, 29, 95, 8, 115, 103, 17, 9, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.77", "13 -0.7", "14 0.05", "15 -0.9", "16 -0.57", "17 -0.57", "18 -0.62", "19 -0.9", "2 1.51", "20 0.28", "21 0.28", "22 0.28", "23 0.54", "24 0.27", "25 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.11", "31 0.04", "32 0.23", "33 0.41", "34 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.15", "55 0.5", "56 0.4", "57 0.4", "58 0.5", "6 -0.55", "7 -0.68", "8 -0.55", "9 -0.54" } }, { 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 { 11, 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 cation", "1 15 donor", "1 19 cation", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "3 14 16 31 cation", "3 14 17 30 cation", "3 17 18 34 cation", "5 14 16 30 31 32 rings", "5 15 24 26 27 28 rings", "5 3 20 21 22 23 rings", "6 17 18 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }