PC-Compounds ::= { { id { id cid 46944020 }, 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 }, element { cl, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 20, 29, 21, 30, 22, 31, 28, 9, 10, 12, 10, 16, 14, 28, 37, 11, 16, 14, 18, 19, 13, 32, 15, 17, 15, 33, 34, 23, 24, 21, 35, 20, 36, 22, 22, 25, 26, 38, 27, 39, 27, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -27744, 10, -4 }, { 49671, 10, -4 }, { 35242, 10, -4 }, { 54308, 10, -4 }, { -57623, 10, -4 }, { -5923, 10, -4 }, { -8621, 10, -4 }, { -37863, 10, -4 }, { 6649, 10, -4 }, { -14916, 10, -4 }, { 18943, 10, -4 }, { -9702, 10, -4 }, { -22786, 10, -4 }, { -2877, 10, -3 }, { -32526, 10, -4 }, { 4714, 10, -4 }, { -26698, 10, -4 }, { 21243, 10, -4 }, { 28521, 10, -4 }, { 40399, 10, -4 }, { 33119, 10, -4 }, { 42697, 10, -4 }, { -29132, 10, -4 }, { -27939, 10, -4 }, { -32805, 10, -4 }, { -3161, 10, -3 }, { -34044, 10, -4 }, { -51491, 10, -4 }, { 48625, 10, -4 }, { 30797, 10, -4 }, { 65267, 10, -4 }, { -1902, 10, -4 }, { -42626, 10, -4 }, { 12225, 10, -4 }, { 1391, 10, -3 }, { 26826, 10, -4 }, { -34347, 10, -4 }, { -26087, 10, -4 }, { -34739, 10, -4 }, { -32576, 10, -4 }, { -36903, 10, -4 }, { -56755, 10, -4 }, { 56743, 10, -4 }, { 39079, 10, -4 }, { 49613, 10, -4 }, { 33235, 10, -4 }, { 35884, 10, -4 }, { 19955, 10, -4 }, { 68139, 10, -4 }, { 62735, 10, -4 }, { 73758, 10, -4 } }, y { { 20806, 10, -4 }, { -9821, 10, -4 }, { 16381, 10, -4 }, { 10555, 10, -4 }, { -18583, 10, -4 }, { -13412, 10, -4 }, { -35373, 10, -4 }, { -30868, 10, -4 }, { -18719, 10, -4 }, { -2396, 10, -3 }, { -11165, 10, -4 }, { -183, 10, -4 }, { 2948, 10, -4 }, { -20756, 10, -4 }, { -7975, 10, -4 }, { -32191, 10, -4 }, { 17007, 10, -4 }, { -909, 10, -4 }, { -14126, 10, -4 }, { -683, 10, -3 }, { 6388, 10, -4 }, { 3426, 10, -4 }, { 25777, 10, -4 }, { 21439, 10, -4 }, { 3898, 10, -3 }, { 34643, 10, -4 }, { 43414, 10, -4 }, { -29026, 10, -4 }, { -2938, 10, -4 }, { 29437, 10, -4 }, { 5632, 10, -4 }, { 7297, 10, -4 }, { -4331, 10, -4 }, { -39818, 10, -4 }, { 1437, 10, -4 }, { -22092, 10, -4 }, { -40279, 10, -4 }, { 14748, 10, -4 }, { 45948, 10, -4 }, { 38096, 10, -4 }, { 53694, 10, -4 }, { -38644, 10, -4 }, { -634, 10, -3 }, { -5216, 10, -4 }, { 7863, 10, -4 }, { 36286, 10, -4 }, { 32852, 10, -4 }, { 2951, 10, -3 }, { -438, 10, -3 }, { 5434, 10, -4 }, { 12369, 10, -4 } }, z { { -22747, 10, -4 }, { 17813, 10, -4 }, { -19587, 10, -4 }, { -361, 10, -4 }, { 521, 10, -4 }, { -1096, 10, -4 }, { -425, 10, -3 }, { -2223, 10, -4 }, { -2487, 10, -4 }, { -2253, 10, -4 }, { -1936, 10, -4 }, { 1049, 10, -4 }, { 2141, 10, -4 }, { -1135, 10, -4 }, { 949, 10, -4 }, { -4401, 10, -4 }, { 4327, 10, -4 }, { -11105, 10, -4 }, { 7763, 10, -4 }, { 8292, 10, -4 }, { -10575, 10, -4 }, { -878, 10, -4 }, { -6242, 10, -4 }, { 17495, 10, -4 }, { -3644, 10, -4 }, { 20091, 10, -4 }, { 9523, 10, -4 }, { -1319, 10, -4 }, { 30263, 10, -4 }, { -15949, 10, -4 }, { -8038, 10, -4 }, { 1888, 10, -4 }, { 195, 10, -3 }, { -5898, 10, -4 }, { -18794, 10, -4 }, { 14978, 10, -4 }, { -379, 10, -3 }, { 25866, 10, -4 }, { -11762, 10, -4 }, { 30343, 10, -4 }, { 11548, 10, -4 }, { -2511, 10, -4 }, { 3675, 10, -3 }, { 3511, 10, -3 }, { 28791, 10, -4 }, { -24116, 10, -4 }, { -6879, 10, -4 }, { -14433, 10, -4 }, { -4676, 10, -4 }, { -18685, 10, -4 }, { -6594, 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 "02CC4F1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1248881, 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 { 5087, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "102385 1 18126008170299254223", "10439779 11 18338790105575700608", "10670039 82 18340219556680131398", "11059845 2 18051389813790123146", "11582403 64 15867705784917341517", "12107183 9 18047180853135474098", "12236239 1 18115020943744119246", "12422481 6 17753603547584566320", "12633257 1 17969222235645824396", "12788726 201 18267878344181445103", "12978246 48 18336275534887889273", "13140716 1 18052256193971131307", "13560911 43 17969496185581291264", "13965767 371 17975405820389096552", "14068700 675 18266177412741851229", "14178342 30 18339359656513560435", "14294032 229 18342187626722910353", "14950920 106 16950861201581929552", "15439362 3 17837497340934217348", "19319366 153 17480854226664923441", "20642791 105 18337659846065295977", "21033648 29 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60141, 10, -2 }, { 1221, 10, -2 }, { 521, 10, -2 }, { 183, 10, -2 }, { 1124, 10, -2 }, { 13, 10, -1 }, { 71, 10, -2 }, { 241, 10, -2 }, { 197, 10, -2 }, { -859, 10, -2 }, { -16, 10, -2 }, { 157, 10, -2 }, { 149, 10, -2 }, { -237, 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 { 1316001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 329, 10, 0 } } } } }, 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, 9, 3, 8, 6, 5, 4, 7, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.14", "11 0.05", "12 -0.18", "13 -0.03", "14 0.15", "15 -0.15", "16 0.08", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.57", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.06", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.54", "9 -0.2" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 6 7 10 cation", "5 6 7 9 10 16 rings", "6 11 18 19 20 21 22 rings", "6 17 23 24 25 26 27 rings", "6 6 10 12 13 14 15 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 2 } } }