PC-Compounds ::= { { id { id cid 46903291 }, 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, 72, 73, 74, 75, 76, 77, 78 }, element { cl, s, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 42, 6, 7, 9, 33, 12, 20, 18, 25, 74, 13, 15, 18, 14, 27, 17, 24, 28, 12, 13, 16, 43, 14, 44, 45, 46, 47, 48, 25, 26, 49, 50, 51, 52, 18, 19, 21, 22, 23, 53, 54, 23, 29, 24, 30, 31, 32, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 34, 66, 35, 67, 36, 68, 37, 69, 38, 39, 36, 70, 37, 71, 72, 73, 40, 75, 41, 76, 42, 77, 42, 78 }, order { single, double, double, single, single, 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, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 25, bottom 26, below 49, parity clockwise, 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, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -832, 10, -2 }, { -34204, 10, -4 }, { 4912, 10, -4 }, { 22686, 10, -4 }, { 32046, 10, -4 }, { -2521, 10, -3 }, { -3952, 10, -3 }, { 17359, 10, -4 }, { -26883, 10, -4 }, { 41908, 10, -4 }, { 153, 10, -3 }, { -3905, 10, -4 }, { 15976, 10, -4 }, { -18326, 10, -4 }, { 11051, 10, -4 }, { 1315, 10, -4 }, { 3022, 10, -3 }, { 23299, 10, -4 }, { 27229, 10, -4 }, { 2189, 10, -4 }, { 15551, 10, -4 }, { 3726, 10, -3 }, { 3708, 10, -4 }, { 46296, 10, -4 }, { 21315, 10, -4 }, { -471, 10, -4 }, { -35209, 10, -4 }, { 49005, 10, -4 }, { 16298, 10, -4 }, { 39543, 10, -4 }, { -7171, 10, -4 }, { 57517, 10, -4 }, { -48018, 10, -4 }, { 5371, 10, -4 }, { 50712, 10, -4 }, { -6363, 10, -4 }, { 59552, 10, -4 }, { -60331, 10, -4 }, { -46586, 10, -4 }, { -7121, 10, -3 }, { -57465, 10, -4 }, { -69777, 10, -4 }, { -4905, 10, -4 }, { -3518, 10, -4 }, { 19455, 10, -4 }, { 22582, 10, -4 }, { -1895, 10, -3 }, { -2207, 10, -3 }, { 7148, 10, -4 }, { 5337, 10, -4 }, { -8748, 10, -4 }, { 7442, 10, -4 }, { 9362, 10, -4 }, { -7595, 10, -4 }, { 167, 10, -2 }, { 25475, 10, -4 }, { 2538, 10, -4 }, { -5907, 10, -4 }, { -7613, 10, -4 }, { -41293, 10, -4 }, { -28795, 10, -4 }, { -41732, 10, -4 }, { 46373, 10, -4 }, { 46355, 10, -4 }, { 5976, 10, -3 }, { 25397, 10, -4 }, { 32741, 10, -4 }, { -16381, 10, -4 }, { 64445, 10, -4 }, { 6028, 10, -4 }, { 52495, 10, -4 }, { -14885, 10, -4 }, { 68167, 10, -4 }, { 38258, 10, -4 }, { -61663, 10, -4 }, { -37122, 10, -4 }, { -80743, 10, -4 }, { -56204, 10, -4 } }, y { { 25636, 10, -4 }, { -11986, 10, -4 }, { 5526, 10, -4 }, { -14173, 10, -4 }, { -46338, 10, -4 }, { -4794, 10, -4 }, { -24837, 10, -4 }, { -22832, 10, -4 }, { -13426, 10, -4 }, { -3428, 10, -4 }, { -18357, 10, -4 }, { -501, 10, -3 }, { -2142, 10, -3 }, { -2414, 10, -4 }, { -34577, 10, -4 }, { -18528, 10, -4 }, { -2171, 10, -4 }, { -13315, 10, -4 }, { 11373, 10, -4 }, { 18539, 10, -4 }, { 16696, 10, -4 }, { 18375, 10, -4 }, { 19931, 10, -4 }, { 8829, 10, -4 }, { -42817, 10, -4 }, { -30296, 10, -4 }, { -19224, 10, -4 }, { -15893, 10, -4 }, { 18598, 10, -4 }, { 31935, 10, -4 }, { 24998, 10, -4 }, { 1214, 10, -3 }, { -1378, 10, -4 }, { 23592, 10, -4 }, { 35402, 10, -4 }, { 26778, 10, -4 }, { 25634, 10, -4 }, { -6858, 10, -4 }, { 12455, 10, -4 }, { 1495, 10, -4 }, { 20809, 10, -4 }, { 15329, 10, -4 }, { -26556, 10, -4 }, { -5667, 10, -4 }, { -30844, 10, -4 }, { -13649, 10, -4 }, { -1, 10, -1 }, { 6999, 10, -4 }, { -40853, 10, -4 }, { -28001, 10, -4 }, { -17549, 10, -4 }, { -10456, 10, -4 }, { 25369, 10, -4 }, { 22002, 10, -4 }, { -52086, 10, -4 }, { -37652, 10, -4 }, { -24831, 10, -4 }, { -39162, 10, -4 }, { -24155, 10, -4 }, { -11501, 10, -4 }, { -2391, 10, -3 }, { -2709, 10, -3 }, { -19689, 10, -4 }, { -23102, 10, -4 }, { -14046, 10, -4 }, { 16176, 10, -4 }, { 39671, 10, -4 }, { 27734, 10, -4 }, { 4609, 10, -4 }, { 25006, 10, -4 }, { 45837, 10, -4 }, { 30709, 10, -4 }, { 28538, 10, -4 }, { -5172, 10, -3 }, { -17599, 10, -4 }, { 16938, 10, -4 }, { -2913, 10, -4 }, { 3157, 10, -3 } }, z { { -6872, 10, -4 }, { 4523, 10, -4 }, { -15416, 10, -4 }, { 22862, 10, -4 }, { 7081, 10, -4 }, { 13357, 10, -4 }, { 8674, 10, -4 }, { 2046, 10, -4 }, { -11092, 10, -4 }, { -276, 10, -3 }, { -1721, 10, -3 }, { -11381, 10, -4 }, { -12563, 10, -4 }, { -15802, 10, -4 }, { 7995, 10, -4 }, { -32572, 10, -4 }, { 4404, 10, -4 }, { 10584, 10, -4 }, { 485, 10, -3 }, { -1026, 10, -3 }, { 1166, 10, -3 }, { -2522, 10, -4 }, { 4733, 10, -4 }, { -7181, 10, -4 }, { 15741, 10, -4 }, { 16992, 10, -4 }, { -22001, 10, -4 }, { -4903, 10, -4 }, { 25556, 10, -4 }, { -5667, 10, -4 }, { 12053, 10, -4 }, { -1486, 10, -3 }, { 1311, 10, -4 }, { 32615, 10, -4 }, { -13349, 10, -4 }, { 25869, 10, -4 }, { -17868, 10, -4 }, { -2287, 10, -4 }, { 238, 10, -3 }, { -4817, 10, -4 }, { -151, 10, -4 }, { -375, 10, -3 }, { -13811, 10, -4 }, { -481, 10, -4 }, { -16981, 10, -4 }, { -16429, 10, -4 }, { -26646, 10, -4 }, { -11711, 10, -4 }, { -109, 10, -4 }, { -36339, 10, -4 }, { -36668, 10, -4 }, { -3673, 10, -3 }, { -14967, 10, -4 }, { -13739, 10, -4 }, { 19326, 10, -4 }, { 24426, 10, -4 }, { 25954, 10, -4 }, { 20462, 10, -4 }, { 11524, 10, -4 }, { -26791, 10, -4 }, { -295, 10, -2 }, { -18107, 10, -4 }, { -14801, 10, -4 }, { 2848, 10, -4 }, { -4272, 10, -4 }, { 31009, 10, -4 }, { -2216, 10, -4 }, { 6976, 10, -4 }, { -18457, 10, -4 }, { 43362, 10, -4 }, { -15805, 10, -4 }, { 31334, 10, -4 }, { -23828, 10, -4 }, { 12277, 10, -4 }, { -3212, 10, -4 }, { 5191, 10, -4 }, { -762, 10, -3 }, { 725, 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 "02CBAFFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1130225, 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 { 55932, 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 { "10190206 1 17987259840133170936", "11093857 51 16845853485942552911", "11578080 2 18260270746441879379", "12128747 34 18335138692358580419", "12156800 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}, { -648, 10, -2 }, { -405, 10, -2 }, { 148, 10, -2 }, { -131, 10, -2 }, { -1, 10, -1 }, { -201, 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 { 1760821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 95, 18, 35, 16, 69, 89, 72, 98, 47, 36, 91, 101, 103, 90, 86, 62, 25, 46, 67, 19, 8, 78, 32, 45, 42, 44, 52, 28, 68, 39, 75, 54, 10, 77, 50, 23, 70, 14, 97, 93, 102, 27, 20, 43, 96, 76, 79, 55, 37, 100, 53, 63, 40, 24, 41, 61, 64, 15, 30, 88, 60, 56, 71, 87, 81, 57, 83, 94, 73, 17, 66, 13, 9, 12, 92, 5, 33, 84, 38, 59, 22, 65, 7, 49, 29, 31, 80, 82, 99, 26, 74, 4, 48, 34, 3, 11, 51, 6, 58, 2, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.18", "10 0.05", "12 0.28", "13 0.3", "14 0.36", "15 0.3", "17 -0.24", "18 0.71", "19 -0.05", "2 1.45", "20 0.42", "21 0.05", "23 -0.14", "24 -0.15", "25 0.28", "27 0.36", "28 0.26", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.01", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.18", "5 -0.68", "6 -0.65", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.65", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66", "9 -0.85" } }, { 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 { 72, 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 { "11", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 10 17 19 22 24 rings", "6 21 23 29 31 34 36 rings", "6 22 24 30 32 35 37 rings", "6 33 38 39 40 41 42 rings" } } }, count { heavy-atom 42, 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 1 } } }