PC-Compounds ::= { { id { id cid 58284980 }, 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 { 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 30, 22, 31, 28, 8, 10, 13, 10, 14, 12, 13, 28, 29, 47, 9, 33, 34, 11, 35, 36, 12, 16, 17, 15, 37, 18, 19, 18, 38, 20, 39, 21, 40, 41, 23, 24, 22, 22, 42, 25, 43, 26, 44, 27, 28, 27, 45, 46, 32, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 17675, 10, -4 }, { 13026, 10, -4 }, { 47029, 10, -4 }, { -36629, 10, -4 }, { -15589, 10, -4 }, { -48036, 10, -4 }, { 35116, 10, -4 }, { -3377, 10, -3 }, { -30309, 10, -4 }, { -28194, 10, -4 }, { -18732, 10, -4 }, { -35462, 10, -4 }, { -48405, 10, -4 }, { -9976, 10, -4 }, { -29198, 10, -4 }, { -57, 10, -2 }, { -21066, 10, -4 }, { -16083, 10, -4 }, { 3611, 10, -4 }, { 4995, 10, -4 }, { -1037, 10, -3 }, { 266, 10, -3 }, { 13524, 10, -4 }, { 6809, 10, -4 }, { 26634, 10, -4 }, { 19919, 10, -4 }, { 2983, 10, -3 }, { 36972, 10, -4 }, { 44588, 10, -4 }, { 19193, 10, -4 }, { 9781, 10, -4 }, { 56155, 10, -4 }, { -42591, 10, -4 }, { -25535, 10, -4 }, { -28089, 10, -4 }, { -39091, 10, -4 }, { -56853, 10, -4 }, { -3428, 10, -3 }, { -4506, 10, -4 }, { -31169, 10, -4 }, { -10888, 10, -4 }, { -12935, 10, -4 }, { 10736, 10, -4 }, { -775, 10, -4 }, { 22408, 10, -4 }, { 3999, 10, -3 }, { 27145, 10, -4 }, { 39268, 10, -4 }, { 48287, 10, -4 }, { 29903, 10, -4 }, { 15924, 10, -4 }, { 14302, 10, -4 }, { 522, 10, -3 }, { 3652, 10, -4 }, { 19203, 10, -4 }, { 61714, 10, -4 }, { 52589, 10, -4 }, { 63092, 10, -4 } }, y { { 25881, 10, -4 }, { 28351, 10, -4 }, { -10607, 10, -4 }, { -1198, 10, -4 }, { -1282, 10, -3 }, { -8521, 10, -4 }, { 2784, 10, -4 }, { 6037, 10, -4 }, { 20797, 10, -4 }, { -9601, 10, -4 }, { 22808, 10, -4 }, { -1405, 10, -3 }, { -875, 10, -4 }, { -21454, 10, -4 }, { -22966, 10, -4 }, { 23425, 10, -4 }, { 24052, 10, -4 }, { -26692, 10, -4 }, { -25181, 10, -4 }, { 25288, 10, -4 }, { 25918, 10, -4 }, { 26535, 10, -4 }, { -15401, 10, -4 }, { -38564, 10, -4 }, { -19002, 10, -4 }, { -42165, 10, -4 }, { -32384, 10, -4 }, { -8809, 10, -4 }, { 13693, 10, -4 }, { 24517, 10, -4 }, { 29535, 10, -4 }, { 10669, 10, -4 }, { 5234, 10, -4 }, { 937, 10, -4 }, { 25581, 10, -4 }, { 2608, 10, -3 }, { 5085, 10, -4 }, { -26829, 10, -4 }, { 22355, 10, -4 }, { 23666, 10, -4 }, { -33544, 10, -4 }, { 26812, 10, -4 }, { -502, 10, -3 }, { -4634, 10, -3 }, { -52584, 10, -4 }, { -35406, 10, -4 }, { 3569, 10, -4 }, { 22618, 10, -4 }, { 15512, 10, -4 }, { 25242, 10, -4 }, { 14654, 10, -4 }, { 32692, 10, -4 }, { 20359, 10, -4 }, { 38396, 10, -4 }, { 3092, 10, -3 }, { 1829, 10, -4 }, { 8753, 10, -4 }, { 19126, 10, -4 } }, z { { 9972, 10, -4 }, { -17322, 10, -4 }, { 1152, 10, -3 }, { 8521, 10, -4 }, { 5175, 10, -4 }, { -9163, 10, -4 }, { -3193, 10, -4 }, { 20676, 10, -4 }, { 18318, 10, -4 }, { 1822, 10, -4 }, { 8845, 10, -4 }, { -9135, 10, -4 }, { 1546, 10, -4 }, { -3638, 10, -4 }, { -17941, 10, -4 }, { 13784, 10, -4 }, { -4851, 10, -4 }, { -14991, 10, -4 }, { -388, 10, -4 }, { 5026, 10, -4 }, { -13608, 10, -4 }, { -8669, 10, -4 }, { 437, 10, -4 }, { 191, 10, -3 }, { 356, 10, -3 }, { 5031, 10, -4 }, { 5859, 10, -4 }, { 4427, 10, -4 }, { -3578, 10, -4 }, { 24088, 10, -4 }, { -31161, 10, -4 }, { -12879, 10, -4 }, { 27134, 10, -4 }, { 25809, 10, -4 }, { 2794, 10, -3 }, { 14373, 10, -4 }, { 4722, 10, -4 }, { -26706, 10, -4 }, { 24513, 10, -4 }, { -8834, 10, -4 }, { -2163, 10, -3 }, { -24107, 10, -4 }, { -1141, 10, -4 }, { 1374, 10, -4 }, { 6822, 10, -4 }, { 8265, 10, -4 }, { -9416, 10, -4 }, { -6991, 10, -4 }, { 6565, 10, -4 }, { 26253, 10, -4 }, { 27555, 10, -4 }, { 29492, 10, -4 }, { -35031, 10, -4 }, { -33127, 10, -4 }, { -36567, 10, -4 }, { -9589, 10, -4 }, { -23055, 10, -4 }, { -13214, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03795BB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929541, 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 { 50881, 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 { "10670039 82 18411991252204900790", "10708813 3 18272090521635061137", "10871710 139 18412270535904044095", "11479125 193 16156823810297248028", "11513181 2 17917160376918243142", "12156800 1 14807021330842016771", "12422481 6 17977405845257791353", "13122387 1 18196091036556309434", "13140716 1 18269270347393266731", "13583140 156 17320433284921825659", "14004853 49 18119277101351986660", "14117953 113 17333090823946540445", "144659 178 17908425006466094216", "14840074 17 18336279988889768309", "15840311 113 16257861838247814681", "15975801 100 17682990716384255134", "16067690 210 15482124785910981778", "20642791 178 18043825379305771613", "20764821 26 18198596905582376808", "21623110 236 18196372524782068401", "25265897 201 16986333808957384862", "392239 28 18202275880242555808", "42626532 9 11483749098264044360", "437795 70 17986701267045973214", "463206 1 18198343055666449977", "469060 322 18187646856043064110", "6287921 2 17626402129192413263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 844, 10, -2 }, { 551, 10, -2 }, { 204, 10, -2 }, { 306, 10, -2 }, { 171, 10, -2 }, { 53, 10, -2 }, { 94, 10, -2 }, { -13, 10, -2 }, { 213, 10, -2 }, { 61, 10, -2 }, { -29, 10, -2 }, { -189, 10, -2 }, { -225, 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 { 1353733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 192, 89, 250, 211, 194, 48, 223, 212, 168, 20, 170, 252, 209, 36, 149, 14, 248, 73, 178, 43, 218, 246, 47, 114, 92, 235, 2, 155, 185, 77, 74, 262, 210, 195, 158, 257, 219, 169, 110, 9, 188, 193, 50, 186, 224, 128, 87, 220, 111, 55, 65, 64, 54, 69, 8, 232, 146, 76, 164, 17, 206, 180, 199, 68, 190, 11, 244, 256, 18, 233, 130, 82, 251, 71, 32, 40, 167, 4, 42, 238, 222, 107, 225, 153, 129, 245, 208, 16, 67, 31, 197, 241, 234, 259, 94, 3, 242, 249, 157, 80, 81, 140, 66, 60, 227, 181, 7, 100, 205, 127, 99, 93, 173, 229, 83, 132, 57, 221, 202, 97, 230, 160, 237, 142, 260, 124, 134, 183, 27, 165, 10, 240, 144, 214, 115, 203, 103, 106, 23, 5, 59, 189, 90, 109, 182, 172, 6, 15, 152, 102, 145, 247, 159, 261, 122, 228, 226, 41, 53, 72, 239, 179, 116, 174, 56, 30, 104, 231, 46, 200, 213, 217, 143, 19, 88, 141, 21, 216, 24, 175, 207, 126, 150, 95, 243, 184, 45, 176, 25, 162, 117, 85, 198, 44, 177, 147, 148, 105, 255, 163, 26, 156, 236, 139, 154, 258, 120, 96, 51, 101, 253, 63, 166, 138, 125, 191, 215, 61, 151, 12, 108, 78, 29, 254, 35, 79, 196, 70, 119, 204, 135, 137, 133, 13, 161, 58, 98, 75, 113, 22, 52, 112, 123, 91, 86, 187, 121, 34, 28, 201, 49, 84, 131, 171, 62, 136, 38, 37, 39, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.11", "11 -0.14", "12 0.23", "13 0.04", "14 0.31", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 0.54", "29 0.3", "3 -0.57", "30 0.28", "31 0.28", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.57", "6 -0.57", "7 -0.73", "8 0.26", "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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "3 4 6 13 cation", "5 4 6 10 12 13 rings", "6 11 16 17 20 21 22 rings", "6 19 23 24 25 26 27 rings", "6 5 10 12 14 15 18 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }