PC-Compounds ::= { { id { id cid 6852392 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 6, 44, 11, 60, 18, 61, 10, 19, 6, 7, 27, 28, 8, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 16, 38, 39, 13, 14, 36, 37, 15, 40, 41, 20, 42, 43, 24, 45, 46, 22, 47, 18, 21, 48, 49, 25, 50, 23, 26, 21, 51, 52, 23, 53, 54, 55, 56, 57, 26, 58, 59 }, order { single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 5, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 17, bottom 25, below 50, parity clockwise, type tetrahedral }, planar { left 20, ltop 14, lbottom 51, right 21, rtop 17, rbottom 52, parity same, type planar }, planar { left 25, ltop 18, lbottom 58, right 26, rtop 59, rbottom 19, parity opposite, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 21159, 10, -4 }, { 72414, 10, -4 }, { -38437, 10, -4 }, { -4411, 10, -4 }, { 42052, 10, -4 }, { 27485, 10, -4 }, { 43037, 10, -4 }, { 19336, 10, -4 }, { 57591, 10, -4 }, { 6689, 10, -4 }, { 58692, 10, -4 }, { -17314, 10, -4 }, { -10351, 10, -4 }, { -27928, 10, -4 }, { -58, 10, -4 }, { 69, 10, -2 }, { -43877, 10, -4 }, { -40528, 10, -4 }, { -15839, 10, -4 }, { -39256, 10, -4 }, { -46375, 10, -4 }, { -5051, 10, -4 }, { -16683, 10, -4 }, { 671, 10, -3 }, { -28102, 10, -4 }, { -27856, 10, -4 }, { 47265, 10, -4 }, { 47123, 10, -4 }, { 2744, 10, -3 }, { 38254, 10, -4 }, { 37777, 10, -4 }, { 25493, 10, -4 }, { 1665, 10, -3 }, { 63236, 10, -4 }, { 62439, 10, -4 }, { -21927, 10, -4 }, { -9825, 10, -4 }, { 54484, 10, -4 }, { 53482, 10, -4 }, { -541, 10, -3 }, { -1771, 10, -3 }, { -22796, 10, -4 }, { -32013, 10, -4 }, { 26287, 10, -4 }, { 755, 10, -3 }, { -4953, 10, -4 }, { 16028, 10, -4 }, { -36339, 10, -4 }, { -53087, 10, -4 }, { -49137, 10, -4 }, { -42099, 10, -4 }, { -54563, 10, -4 }, { -5298, 10, -4 }, { -26031, 10, -4 }, { -618, 10, -4 }, { 12201, 10, -4 }, { 13832, 10, -4 }, { -1904, 10, -3 }, { -37041, 10, -4 }, { 72812, 10, -4 }, { -36741, 10, -4 } }, y { { -14442, 10, -4 }, { 25504, 10, -4 }, { -5342, 10, -4 }, { -15129, 10, -4 }, { -13116, 10, -4 }, { -17972, 10, -4 }, { 2118, 10, -4 }, { -11884, 10, -4 }, { 6758, 10, -4 }, { -19153, 10, -4 }, { 21829, 10, -4 }, { 36081, 10, -4 }, { 23918, 10, -4 }, { 32239, 10, -4 }, { 28157, 10, -4 }, { -29433, 10, -4 }, { 11738, 10, -4 }, { -3092, 10, -4 }, { -21749, 10, -4 }, { 24351, 10, -4 }, { 15218, 10, -4 }, { -36003, 10, -4 }, { -32148, 10, -4 }, { 16128, 10, -4 }, { -7279, 10, -4 }, { -17297, 10, -4 }, { -1777, 10, -3 }, { -16347, 10, -4 }, { -28914, 10, -4 }, { 5323, 10, -4 }, { 7082, 10, -4 }, { -11458, 10, -4 }, { -1522, 10, -4 }, { 1733, 10, -4 }, { 386, 10, -3 }, { 42107, 10, -4 }, { 42465, 10, -4 }, { 24917, 10, -4 }, { 2713, 10, -3 }, { 18117, 10, -4 }, { 17306, 10, -4 }, { 26826, 10, -4 }, { 41458, 10, -4 }, { -1851, 10, -3 }, { 34557, 10, -4 }, { 34062, 10, -4 }, { -32386, 10, -4 }, { 17962, 10, -4 }, { 13946, 10, -4 }, { -9197, 10, -4 }, { 26475, 10, -4 }, { 10157, 10, -4 }, { -44115, 10, -4 }, { -37251, 10, -4 }, { 9545, 10, -4 }, { 1033, 10, -3 }, { 19395, 10, -4 }, { -1777, 10, -4 }, { -2268, 10, -3 }, { 35147, 10, -4 }, { -14841, 10, -4 } }, z { { 1886, 10, -3 }, { 9583, 10, -4 }, { 32986, 10, -4 }, { -1606, 10, -4 }, { 6754, 10, -4 }, { 6543, 10, -4 }, { 8174, 10, -4 }, { -5041, 10, -4 }, { 8081, 10, -4 }, { -819, 10, -3 }, { 9909, 10, -4 }, { -868, 10, -3 }, { -14853, 10, -4 }, { 1672, 10, -4 }, { -25334, 10, -4 }, { -17478, 10, -4 }, { 16929, 10, -4 }, { 19032, 10, -4 }, { -4497, 10, -4 }, { -4231, 10, -4 }, { 2535, 10, -4 }, { -20186, 10, -4 }, { -13614, 10, -4 }, { -31705, 10, -4 }, { 11642, 10, -4 }, { 2716, 10, -4 }, { 1521, 10, -3 }, { -2414, 10, -4 }, { 5824, 10, -4 }, { 17504, 10, -4 }, { -54, 10, -4 }, { -14118, 10, -4 }, { -2603, 10, -4 }, { 16035, 10, -4 }, { -1325, 10, -4 }, { -16608, 10, -4 }, { -3831, 10, -4 }, { 19532, 10, -4 }, { 1873, 10, -4 }, { -6963, 10, -4 }, { -19575, 10, -4 }, { 967, 10, -3 }, { 5977, 10, -4 }, { 26052, 10, -4 }, { -2072, 10, -3 }, { -33166, 10, -4 }, { -22541, 10, -4 }, { 21837, 10, -4 }, { 22503, 10, -4 }, { 16035, 10, -4 }, { -14509, 10, -4 }, { -251, 10, -3 }, { -27399, 10, -4 }, { -15698, 10, -4 }, { -36478, 10, -4 }, { -24238, 10, -4 }, { -39346, 10, -4 }, { 14068, 10, -4 }, { 514, 10, -4 }, { 10768, 10, -4 }, { 34223, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00688F2800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314108, 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 { 50747, 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 { "10256941 240 16303715981875682340", "11112241 14 18196932163675043669", "11285246 1 10519983781568940726", "12422481 6 18333171657039332204", "13965767 371 18339933631780074790", "14251764 38 17836926702989317049", "14784336 7 16826148352472157628", "14950920 106 17458336421421395482", "15324884 4 17977412459660478831", "16992828 155 18340759438159127020", "18393751 57 18410857625514905083", "20621476 82 18044383721181277133", "21302155 148 18409733971686099252", "21388113 180 18271243803171423840", "23536364 44 9943808884813444701", "469060 322 17168130253071326660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51248, 10, -2 }, { 1159, 10, -2 }, { 513, 10, -2 }, { 268, 10, -2 }, { 1794, 10, -2 }, { 49, 10, -2 }, { -52, 10, -2 }, { 1011, 10, -2 }, { 982, 10, -2 }, { -9, 10, -1 }, { -324, 10, -2 }, { -14, 10, -1 }, { 3, 10, -1 }, { 119, 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 { 1003881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 84, 2, 51, 36, 47, 73, 12, 42, 50, 27, 83, 65, 46, 31, 56, 15, 78, 35, 37, 49, 25, 62, 40, 72, 66, 28, 61, 22, 79, 6, 19, 76, 60, 29, 52, 80, 34, 59, 88, 64, 57, 17, 54, 44, 32, 75, 7, 24, 33, 48, 20, 55, 71, 8, 81, 26, 69, 90, 11, 68, 77, 53, 70, 45, 43, 18, 10, 87, 41, 63, 91, 58, 1, 39, 16, 89, 74, 85, 21, 38, 67, 14, 9, 86, 13, 82, 30, 23, 92, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 0.17", "11 0.28", "14 0.14", "16 -0.15", "17 0.14", "18 0.42", "19 0.34", "2 -0.68", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "25 -0.29", "26 -0.18", "3 -0.68", "4 -0.62", "44 0.4", "47 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.28", "60 0.4", "61 0.4", "8 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 { 14, 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 1 donor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "5 12 13 14 15 20 hydrophobe", "6 4 10 16 19 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }