PC-Compounds ::= { { id { id cid 67704242 }, 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 }, element { s, s, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 10, 15, 5, 6, 10, 17, 16, 25, 28, 26, 29, 16, 16, 21, 32, 15, 22, 21, 25, 21, 26, 18, 19, 30, 20, 31, 24, 33, 23, 34, 23, 35, 36, 37, 38, 39, 27, 27, 40, 41, 42, 43, 44, 45, 46 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 2, lbottom 30, right 19, rtop 24, rbottom 33, parity any, type planar } }, 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 }, conformers { { x { { -1815, 10, -3 }, { -29209, 10, -4 }, { -31205, 10, -4 }, { -6622, 10, -4 }, { -25578, 10, -4 }, { -40497, 10, -4 }, { 58, 10, -3 }, { 44888, 10, -4 }, { 52231, 10, -4 }, { -15109, 10, -4 }, { 8828, 10, -4 }, { -7137, 10, -4 }, { 2689, 10, -3 }, { 30622, 10, -4 }, { -19072, 10, -4 }, { -1373, 10, -4 }, { -32191, 10, -4 }, { -3089, 10, -3 }, { -42436, 10, -4 }, { -3043, 10, -3 }, { 22817, 10, -4 }, { -708, 10, -3 }, { -18337, 10, -4 }, { -46176, 10, -4 }, { 40266, 10, -4 }, { 43884, 10, -4 }, { 49333, 10, -4 }, { 35091, 10, -4 }, { 46063, 10, -4 }, { -2584, 10, -3 }, { -40294, 10, -4 }, { 6415, 10, -4 }, { -48587, 10, -4 }, { -39477, 10, -4 }, { 2595, 10, -4 }, { -17742, 10, -4 }, { -45625, 10, -4 }, { -39593, 10, -4 }, { -56435, 10, -4 }, { 60026, 10, -4 }, { 29146, 10, -4 }, { 28644, 10, -4 }, { 40316, 10, -4 }, { 39788, 10, -4 }, { 40255, 10, -4 }, { 53981, 10, -4 } }, y { { 928, 10, -3 }, { -13608, 10, -4 }, { 7821, 10, -4 }, { 12237, 10, -4 }, { -20555, 10, -4 }, { -4464, 10, -4 }, { -18539, 10, -4 }, { -24278, 10, -4 }, { 13273, 10, -4 }, { -4731, 10, -4 }, { -1154, 10, -4 }, { 25106, 10, -4 }, { -12887, 10, -4 }, { 6217, 10, -4 }, { 22282, 10, -4 }, { -8875, 10, -4 }, { -25718, 10, -4 }, { 28808, 10, -4 }, { -34075, 10, -4 }, { 3888, 10, -3 }, { -2688, 10, -4 }, { 34954, 10, -4 }, { 42073, 10, -4 }, { -44946, 10, -4 }, { -14046, 10, -4 }, { 4473, 10, -4 }, { -5578, 10, -4 }, { -32691, 10, -4 }, { 23429, 10, -4 }, { -2626, 10, -3 }, { 26278, 10, -4 }, { 6772, 10, -4 }, { -33205, 10, -4 }, { 4423, 10, -3 }, { 37055, 10, -4 }, { 49886, 10, -4 }, { -54652, 10, -4 }, { -45247, 10, -4 }, { -43461, 10, -4 }, { -6747, 10, -4 }, { -37829, 10, -4 }, { -27004, 10, -4 }, { -40289, 10, -4 }, { 29909, 10, -4 }, { 19078, 10, -4 }, { 29586, 10, -4 } }, z { { 12278, 10, -4 }, { -4391, 10, -4 }, { 18436, 10, -4 }, { 20568, 10, -4 }, { -16612, 10, -4 }, { -4609, 10, -4 }, { -8892, 10, -4 }, { -14688, 10, -4 }, { 13297, 10, -4 }, { 1834, 10, -4 }, { 3896, 10, -4 }, { -5372, 10, -4 }, { -5511, 10, -4 }, { 8697, 10, -4 }, { 316, 10, -4 }, { -1569, 10, -4 }, { 7691, 10, -4 }, { -2803, 10, -4 }, { 5665, 10, -4 }, { -12376, 10, -4 }, { 2284, 10, -4 }, { -14633, 10, -4 }, { -18453, 10, -4 }, { 15192, 10, -4 }, { -684, 10, -3 }, { 6932, 10, -4 }, { -797, 10, -4 }, { -20664, 10, -4 }, { 21126, 10, -4 }, { 16451, 10, -4 }, { 1958, 10, -4 }, { 9704, 10, -4 }, { -3256, 10, -4 }, { -15101, 10, -4 }, { -19071, 10, -4 }, { -25943, 10, -4 }, { 1017, 10, -3 }, { 23933, 10, -4 }, { 18697, 10, -4 }, { -2035, 10, -4 }, { -13035, 10, -4 }, { -2745, 10, -3 }, { -26552, 10, -4 }, { 14914, 10, -4 }, { 29329, 10, -4 }, { 25495, 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 "040915B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631366, 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 { 55876, 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 { "11014199 57 18263092161681516839", "11045515 52 18041277785474231853", "11595378 159 18188190062332623656", "12422481 6 18270142161767286241", "13540713 4 18272931588465393094", "13583140 156 18129942270020593374", "14068700 686 18340204189192102926", "15961568 22 18189332545446455596", "1813 80 18265906941408146235", "19958102 18 18193553372668066031", "20600515 1 17605264284531480630", "21033648 29 18048876295412022476", "23557571 272 18410569565915284572", "23559900 14 17844803699397318890", "3187 122 18263634224787199089", "4015057 19 17701808891678313592", "469060 322 18261965153456886643", "508706 21 18337668603598597260", "5104073 3 18202286896770749826", "613672 6 18264480870585123287", "7399639 24 18270954773821863186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53852, 10, -2 }, { 1057, 10, -2 }, { 588, 10, -2 }, { 189, 10, -2 }, { 1039, 10, -2 }, { 12, 10, -1 }, { 14, 10, -2 }, { -618, 10, -2 }, { 223, 10, -2 }, { -775, 10, -2 }, { -207, 10, -2 }, { 81, 10, -2 }, { 27, 10, -2 }, { 494, 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 { 1094947, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 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, 3, 142, 73, 94, 136, 143, 146, 139, 144, 40, 141, 27, 82, 50, 124, 127, 125, 123, 32, 104, 60, 114, 120, 132, 75, 22, 65, 42, 93, 103, 36, 107, 58, 145, 46, 100, 19, 112, 79, 20, 131, 101, 137, 21, 84, 16, 106, 48, 92, 51, 128, 74, 97, 39, 64, 134, 149, 69, 10, 85, 33, 140, 37, 71, 89, 53, 87, 9, 150, 61, 96, 102, 111, 23, 43, 90, 148, 130, 118, 57, 24, 98, 14, 91, 80, 119, 105, 83, 78, 115, 76, 110, 17, 88, 59, 116, 52, 147, 6, 70, 26, 117, 86, 12, 121, 126, 129, 135, 45, 18, 68, 30, 7, 38, 34, 49, 41, 2, 31, 81, 122, 54, 63, 5, 55, 8, 109, 113, 77, 13, 4, 44, 108, 72, 133, 67, 99, 62, 47, 15, 56, 138, 11, 28, 95, 35, 25, 66, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.51", "11 -0.55", "12 -0.62", "13 -0.62", "14 -0.62", "15 0.3", "16 0.87", "17 -0.17", "18 -0.15", "19 -0.29", "2 1.45", "20 -0.15", "21 0.74", "22 0.16", "23 -0.15", "24 0.14", "25 0.39", "26 0.39", "27 -0.15", "28 0.28", "29 0.28", "3 -0.65", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { 9, 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 { "11", "1 11 donor", "1 12 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 12 15 18 20 22 23 rings", "6 13 14 21 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }