PC-Compounds ::= { { id { id cid 60158464 }, 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 { s, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43 }, aid2 { 4, 5, 7, 26, 16, 17, 11, 13, 17, 11, 15, 10, 20, 21, 16, 18, 27, 11, 12, 14, 44, 13, 45, 46, 16, 47, 15, 19, 22, 18, 48, 49, 25, 50, 23, 29, 24, 51, 28, 52, 24, 30, 53, 28, 54, 33, 34, 31, 55, 56, 57, 32, 58, 35, 59, 38, 39, 35, 60, 36, 61, 37, 62, 63, 40, 64, 40, 65, 41, 66, 42, 67, 68, 43, 69, 43, 70, 71 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 11, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 7, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 16, bottom 12, below 47, 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 }, conformers { { x { { -4302, 10, -4 }, { 25997, 10, -4 }, { 14234, 10, -4 }, { -6823, 10, -4 }, { 3393, 10, -4 }, { 7841, 10, -4 }, { 2191, 10, -4 }, { -2313, 10, -3 }, { 3256, 10, -3 }, { -8007, 10, -4 }, { -3097, 10, -4 }, { -2382, 10, -4 }, { 9111, 10, -4 }, { -881, 10, -4 }, { 3896, 10, -4 }, { 23237, 10, -4 }, { 16275, 10, -4 }, { 28361, 10, -4 }, { 666, 10, -4 }, { -32508, 10, -4 }, { -29252, 10, -4 }, { 10289, 10, -4 }, { -45006, 10, -4 }, { -42796, 10, -4 }, { 7045, 10, -4 }, { -1996, 10, -3 }, { 468, 10, -2 }, { 11793, 10, -4 }, { -30898, 10, -4 }, { -56475, 10, -4 }, { 51322, 10, -4 }, { -42416, 10, -4 }, { -21249, 10, -4 }, { -31018, 10, -4 }, { -55017, 10, -4 }, { -33598, 10, -4 }, { -43366, 10, -4 }, { 51202, 10, -4 }, { 55645, 10, -4 }, { -44656, 10, -4 }, { 55403, 10, -4 }, { 59848, 10, -4 }, { 59727, 10, -4 }, { -10719, 10, -4 }, { -9708, 10, -4 }, { 81, 10, -3 }, { 8296, 10, -4 }, { 25817, 10, -4 }, { 36367, 10, -4 }, { -3074, 10, -4 }, { -24021, 10, -4 }, { 14515, 10, -4 }, { -50306, 10, -4 }, { 833, 10, -3 }, { 48991, 10, -4 }, { 52433, 10, -4 }, { 16826, 10, -4 }, { -21296, 10, -4 }, { -66357, 10, -4 }, { -41529, 10, -4 }, { -12842, 10, -4 }, { -3026, 10, -3 }, { -6383, 10, -3 }, { -34611, 10, -4 }, { -52011, 10, -4 }, { 47902, 10, -4 }, { 55781, 10, -4 }, { -54282, 10, -4 }, { 55307, 10, -4 }, { 6321, 10, -3 }, { 62994, 10, -4 } }, y { { 18599, 10, -4 }, { -22528, 10, -4 }, { -1151, 10, -3 }, { 11233, 10, -4 }, { 30898, 10, -4 }, { -15475, 10, -4 }, { 8156, 10, -4 }, { -6459, 10, -4 }, { -22147, 10, -4 }, { -745, 10, -3 }, { -59, 10, -2 }, { -21273, 10, -4 }, { -24528, 10, -4 }, { 424, 10, -3 }, { 13276, 10, -4 }, { -22546, 10, -4 }, { -16409, 10, -4 }, { -25051, 10, -4 }, { 6925, 10, -4 }, { -15403, 10, -4 }, { 3597, 10, -4 }, { 25031, 10, -4 }, { -10816, 10, -4 }, { 1181, 10, -4 }, { 18753, 10, -4 }, { 22239, 10, -4 }, { -21177, 10, -4 }, { 2776, 10, -3 }, { -27084, 10, -4 }, { -18234, 10, -4 }, { -6915, 10, -4 }, { -34275, 10, -4 }, { 33114, 10, -4 }, { 14218, 10, -4 }, { -29937, 10, -4 }, { 35967, 10, -4 }, { 17069, 10, -4 }, { -634, 10, -4 }, { 51, 10, -4 }, { 27943, 10, -4 }, { 12616, 10, -4 }, { 13301, 10, -4 }, { 19583, 10, -4 }, { -8259, 10, -4 }, { -29335, 10, -4 }, { -21219, 10, -4 }, { -34873, 10, -4 }, { -35651, 10, -4 }, { -2244, 10, -3 }, { 8, 10, -3 }, { 11892, 10, -4 }, { 31883, 10, -4 }, { 735, 10, -3 }, { 21011, 10, -4 }, { -26499, 10, -4 }, { -26422, 10, -4 }, { 36856, 10, -4 }, { -30441, 10, -4 }, { -14959, 10, -4 }, { -43331, 10, -4 }, { 39595, 10, -4 }, { 571, 10, -3 }, { -35682, 10, -4 }, { 4445, 10, -3 }, { 10914, 10, -4 }, { -5929, 10, -4 }, { -4728, 10, -4 }, { 30195, 10, -4 }, { 17508, 10, -4 }, { 18727, 10, -4 }, { 299, 10, -2 } }, z { { -20524, 10, -4 }, { 1926, 10, -3 }, { -31092, 10, -4 }, { -32769, 10, -4 }, { -20788, 10, -4 }, { -9078, 10, -4 }, { -8885, 10, -4 }, { 9463, 10, -4 }, { -324, 10, -3 }, { 722, 10, -3 }, { -7681, 10, -4 }, { 11497, 10, -4 }, { 2111, 10, -4 }, { 1382, 10, -3 }, { 4336, 10, -4 }, { 7295, 10, -4 }, { -20029, 10, -4 }, { -17013, 10, -4 }, { 27356, 10, -4 }, { 4815, 10, -4 }, { 16452, 10, -4 }, { 7941, 10, -4 }, { 9032, 10, -4 }, { 16361, 10, -4 }, { 31183, 10, -4 }, { -1318, 10, -3 }, { -549, 10, -4 }, { 21538, 10, -4 }, { -272, 10, -3 }, { 5571, 10, -4 }, { 705, 10, -4 }, { -6039, 10, -4 }, { -4541, 10, -4 }, { -15993, 10, -4 }, { -1967, 10, -4 }, { 1287, 10, -4 }, { -10166, 10, -4 }, { 13157, 10, -4 }, { -10579, 10, -4 }, { -1525, 10, -4 }, { 14326, 10, -4 }, { -9412, 10, -4 }, { 3042, 10, -4 }, { -15149, 10, -4 }, { 11001, 10, -4 }, { 21984, 10, -4 }, { -1455, 10, -4 }, { -17911, 10, -4 }, { -23996, 10, -4 }, { 349, 10, -2 }, { 20944, 10, -4 }, { 705, 10, -4 }, { 21106, 10, -4 }, { 41734, 10, -4 }, { 8795, 10, -4 }, { -8362, 10, -4 }, { 247, 10, -2 }, { -6447, 10, -4 }, { 8669, 10, -4 }, { -11987, 10, -4 }, { -2273, 10, -4 }, { -22702, 10, -4 }, { -4693, 10, -4 }, { 7993, 10, -4 }, { -12476, 10, -4 }, { 2205, 10, -3 }, { -20337, 10, -4 }, { 2972, 10, -4 }, { 24022, 10, -4 }, { -18199, 10, -4 }, { 3952, 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 "0395F20000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1446324, 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 { 66757, 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 { "10290309 65 18272373040548203598", "11578080 2 18337958870120453873", "12156800 1 16517897750410408157", "12422481 6 18334582321619843060", "12608794 3 17971786417036538241", "14068700 675 18189894395650164173", "14790565 3 17689434884846239009", "14955137 171 17203335562671961562", "15406563 42 17967820474685303812", "20764821 26 18188199905949077721", "23559900 14 18052818036123767930", "27425 322 17340139849249098953", "3493558 16 18338524027909267324", "350125 39 18341612650940019163", "392239 28 17896036555746958972", "469060 322 18260547870495165980", "56638632 10 17559097994689352928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84537, 10, -2 }, { 1189, 10, -2 }, { 442, 10, -2 }, { 256, 10, -2 }, { 799, 10, -2 }, { 48, 10, -2 }, { -32, 10, -2 }, { -229, 10, -2 }, { 61, 10, -2 }, { -311, 10, -2 }, { -56, 10, -2 }, { 64, 10, -2 }, { 105, 10, -2 }, { 142, 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 { 1899619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4462, 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, 40, 11, 51, 33, 45, 4, 15, 34, 48, 36, 42, 44, 54, 28, 25, 29, 50, 30, 49, 52, 55, 46, 53, 26, 31, 32, 38, 47, 20, 8, 18, 43, 9, 14, 24, 41, 12, 17, 2, 21, 22, 19, 23, 13, 27, 39, 5, 3, 7, 35, 37, 10, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 1.45", "10 0.4", "11 0.66", "13 0.36", "14 -0.14", "15 0.2", "16 0.57", "17 0.57", "18 0.36", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.3", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.65", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.69", "70 0.15", "71 0.15", "8 0.05", "9 -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 { 58, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "5 6 10 11 12 13 rings", "5 7 10 11 14 15 rings", "5 8 20 21 23 24 rings", "6 14 15 19 22 25 28 rings", "6 20 23 29 30 32 35 rings", "6 26 33 34 36 37 40 rings", "6 31 38 39 41 42 43 rings", "6 6 9 13 16 17 18 rings" } } }, count { heavy-atom 43, 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 4 } } }