PC-Compounds ::= { { id { id cid 55876381 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 14, 28, 31, 26, 9, 11, 12, 14, 16, 38, 26, 27, 49, 9, 10, 13, 20, 12, 15, 14, 32, 33, 18, 34, 19, 35, 17, 36, 37, 21, 23, 19, 39, 40, 41, 42, 22, 43, 24, 26, 25, 44, 25, 45, 46, 28, 47, 48, 29, 30, 50, 31, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -30884, 10, -4 }, { 2413, 10, -4 }, { -17828, 10, -4 }, { 33682, 10, -4 }, { -1484, 10, -3 }, { 18171, 10, -4 }, { 13888, 10, -4 }, { -25955, 10, -4 }, { -13855, 10, -4 }, { -33732, 10, -4 }, { -48, 10, -2 }, { -26664, 10, -4 }, { -3042, 10, -3 }, { 5391, 10, -4 }, { -45949, 10, -4 }, { 29759, 10, -4 }, { 36331, 10, -4 }, { -42765, 10, -4 }, { -50456, 10, -4 }, { -3819, 10, -4 }, { 29151, 10, -4 }, { 35265, 10, -4 }, { 49625, 10, -4 }, { 4856, 10, -3 }, { 5574, 10, -3 }, { 27782, 10, -4 }, { 5114, 10, -4 }, { -4662, 10, -4 }, { -317, 10, -3 }, { -16258, 10, -4 }, { -24817, 10, -4 }, { -9612, 10, -4 }, { -406, 10, -4 }, { -24611, 10, -4 }, { -51846, 10, -4 }, { 36614, 10, -4 }, { 27036, 10, -4 }, { 1967, 10, -3 }, { -46468, 10, -4 }, { -60003, 10, -4 }, { -3981, 10, -4 }, { 4924, 10, -4 }, { 18934, 10, -4 }, { 55349, 10, -4 }, { 53496, 10, -4 }, { 66088, 10, -4 }, { -223, 10, -4 }, { 10917, 10, -4 }, { 9521, 10, -4 }, { 6173, 10, -4 }, { -19101, 10, -4 }, { -35572, 10, -4 } }, y { { 3173, 10, -3 }, { 27835, 10, -4 }, { -32624, 10, -4 }, { -3247, 10, -3 }, { 24661, 10, -4 }, { 30196, 10, -4 }, { -20431, 10, -4 }, { 5999, 10, -4 }, { 14016, 10, -4 }, { 12178, 10, -4 }, { 34993, 10, -4 }, { 24198, 10, -4 }, { -5625, 10, -4 }, { 3077, 10, -3 }, { 7212, 10, -4 }, { 25979, 10, -4 }, { 13924, 10, -4 }, { -10863, 10, -4 }, { -45, 10, -2 }, { 11513, 10, -4 }, { 2054, 10, -4 }, { -9148, 10, -4 }, { 14591, 10, -4 }, { -848, 10, -3 }, { 3389, 10, -4 }, { -21526, 10, -4 }, { -31772, 10, -4 }, { -33178, 10, -4 }, { -34975, 10, -4 }, { -35561, 10, -4 }, { -34083, 10, -4 }, { 44077, 10, -4 }, { 37503, 10, -4 }, { -10675, 10, -4 }, { 12133, 10, -4 }, { 34525, 10, -4 }, { 23815, 10, -4 }, { 32972, 10, -4 }, { -19992, 10, -4 }, { -8782, 10, -4 }, { 2853, 10, -4 }, { 17874, 10, -4 }, { 1711, 10, -4 }, { 23767, 10, -4 }, { -1708, 10, -3 }, { 3912, 10, -4 }, { -30166, 10, -4 }, { -41003, 10, -4 }, { -11284, 10, -4 }, { -35764, 10, -4 }, { -36893, 10, -4 }, { -33864, 10, -4 } }, z { { -12215, 10, -4 }, { -19613, 10, -4 }, { -432, 10, -4 }, { 4772, 10, -4 }, { 3721, 10, -4 }, { -2693, 10, -4 }, { 5742, 10, -4 }, { 10865, 10, -4 }, { 12574, 10, -4 }, { 1031, 10, -4 }, { 2305, 10, -4 }, { -3637, 10, -4 }, { 16914, 10, -4 }, { -8062, 10, -4 }, { -3102, 10, -4 }, { -10233, 10, -4 }, { -416, 10, -3 }, { 12904, 10, -4 }, { 2992, 10, -4 }, { 21046, 10, -4 }, { -2699, 10, -4 }, { 2933, 10, -4 }, { 11, 10, -4 }, { 7104, 10, -4 }, { 5642, 10, -4 }, { 4451, 10, -4 }, { 7555, 10, -4 }, { -3753, 10, -4 }, { -17309, 10, -4 }, { -22661, 10, -4 }, { -11993, 10, -4 }, { -151, 10, -3 }, { 12, 10, -1 }, { 24557, 10, -4 }, { -10746, 10, -4 }, { -1038, 10, -3 }, { -20624, 10, -4 }, { 6962, 10, -4 }, { 17497, 10, -4 }, { 56, 10, -4 }, { 27587, 10, -4 }, { 21779, 10, -4 }, { -6383, 10, -4 }, { -1061, 10, -4 }, { 11557, 10, -4 }, { 8897, 10, -4 }, { 16984, 10, -4 }, { 8519, 10, -4 }, { 6134, 10, -4 }, { -22682, 10, -4 }, { -32998, 10, -4 }, { -11017, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03549B1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713734, 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 { 50836, 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 { "10675989 125 16756056689546150543", "1100329 8 18267305515523570552", "11513181 2 18129665171151541782", "12156800 1 17325425321109327832", "12422481 6 18118148921355048009", "12978246 48 18410855443148752946", "13122387 1 18410019805584636238", "13165054 189 17694513551379287689", "1361 2 18122329195511903421", "13642711 20 16383367821665508397", "14117953 113 18267585702210533453", "14840074 17 18411710893529101971", "15001296 14 18265049326538138896", "15297060 5 17703517652733168651", "15664445 248 16606017813920095701", "15840311 113 17051630154737858153", "161222 619 18049754870016652035", "17492 54 18269816702168140639", "19930381 70 18263083223511877449", "20764821 26 18049999201383014964", "22113638 7 18337392737685904356", "23559900 14 17976814294673657208", "338550 245 18191026900794695172", "35225 105 17559937896791626878", "4403749 210 18119507866598808232", "463206 1 18266745872858835417", "6287921 2 17770806531892384075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 967, 10, -2 }, { 582, 10, -2 }, { 162, 10, -2 }, { 533, 10, -2 }, { 244, 10, -2 }, { 23, 10, -2 }, { -81, 10, -2 }, { -165, 10, -2 }, { -121, 10, -2 }, { 267, 10, -2 }, { -92, 10, -2 }, { 38, 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 { 1310478, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 50, 56, 26, 9, 41, 61, 3, 37, 31, 42, 32, 4, 46, 47, 34, 15, 54, 11, 44, 33, 55, 64, 43, 13, 29, 57, 60, 40, 49, 65, 24, 5, 52, 17, 45, 20, 67, 23, 25, 14, 66, 51, 48, 16, 39, 63, 12, 2, 62, 18, 19, 59, 7, 53, 36, 58, 35, 30, 28, 6, 8, 10, 38, 27, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.09", "11 0.36", "12 0.54", "13 -0.15", "14 0.57", "15 -0.15", "16 0.44", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.3", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.54", "27 0.48", "28 -0.04", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "34 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.37", "5 -0.47", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.73", "8 0.03", "9 0.08" } }, { 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 { 92, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 3 28 29 30 31 rings", "5 5 8 9 10 12 rings", "6 17 21 22 23 24 25 rings", "6 8 10 13 15 18 19 rings" } } }, count { heavy-atom 31, 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 4 } } }