PC-Compounds ::= { { id { id cid 52918507 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 11, 13, 33, 35, 32, 8, 9, 11, 11, 12, 13, 30, 32, 57, 10, 16, 14, 37, 38, 13, 17, 15, 39, 40, 22, 23, 20, 21, 18, 41, 19, 42, 19, 43, 44, 25, 45, 26, 46, 28, 47, 29, 48, 25, 26, 32, 49, 50, 28, 29, 34, 51, 52, 31, 53, 54, 33, 55, 56, 58, 59, 60, 61, 62, 36, 63, 64, 65, 66, 67 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, 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 } }, 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 }, conformers { { x { { 17311, 10, -4 }, { 3033, 10, -3 }, { -59613, 10, -4 }, { -49188, 10, -4 }, { 30967, 10, -4 }, { 23363, 10, -4 }, { -44276, 10, -4 }, { 38136, 10, -4 }, { 3146, 10, -3 }, { 37913, 10, -4 }, { 23445, 10, -4 }, { 15361, 10, -4 }, { 30274, 10, -4 }, { 22582, 10, -4 }, { 701, 10, -4 }, { 45581, 10, -4 }, { 44919, 10, -4 }, { 5256, 10, -3 }, { 52229, 10, -4 }, { -3985, 10, -4 }, { -8233, 10, -4 }, { 8874, 10, -4 }, { 28038, 10, -4 }, { -26541, 10, -4 }, { -17606, 10, -4 }, { -21854, 10, -4 }, { 608, 10, -3 }, { 624, 10, -4 }, { 19788, 10, -4 }, { -57933, 10, -4 }, { -6274, 10, -3 }, { -40741, 10, -4 }, { -54525, 10, -4 }, { -2738, 10, -4 }, { -52345, 10, -4 }, { -58218, 10, -4 }, { 41874, 10, -4 }, { 28104, 10, -4 }, { 17295, 10, -4 }, { 18465, 10, -4 }, { 46739, 10, -4 }, { 44796, 10, -4 }, { 58339, 10, -4 }, { 57666, 10, -4 }, { 2781, 10, -4 }, { -4732, 10, -4 }, { 4409, 10, -4 }, { 38641, 10, -4 }, { -20859, 10, -4 }, { -28644, 10, -4 }, { -1004, 10, -3 }, { 24145, 10, -4 }, { -5839, 10, -3 }, { -64414, 10, -4 }, { -73268, 10, -4 }, { -62438, 10, -4 }, { -37074, 10, -4 }, { -43999, 10, -4 }, { -55207, 10, -4 }, { -2946, 10, -4 }, { -12987, 10, -4 }, { 816, 10, -4 }, { -4181, 10, -3 }, { -53011, 10, -4 }, { -52841, 10, -4 }, { -57739, 10, -4 }, { -68785, 10, -4 } }, y { { -10297, 10, -4 }, { -32607, 10, -4 }, { 22967, 10, -4 }, { -29438, 10, -4 }, { 67, 10, -3 }, { -21555, 10, -4 }, { -16703, 10, -4 }, { 609, 10, -4 }, { 12648, 10, -4 }, { -10724, 10, -4 }, { -10362, 10, -4 }, { -3306, 10, -3 }, { -22612, 10, -4 }, { 23555, 10, -4 }, { -30846, 10, -4 }, { 11721, 10, -4 }, { -11007, 10, -4 }, { 1146, 10, -3 }, { 96, 10, -4 }, { -28318, 10, -4 }, { -31319, 10, -4 }, { 2135, 10, -3 }, { 35904, 10, -4 }, { -26733, 10, -4 }, { -26263, 10, -4 }, { -29262, 10, -4 }, { 43842, 10, -4 }, { 31493, 10, -4 }, { 46047, 10, -4 }, { -13466, 10, -4 }, { -625, 10, -4 }, { -2458, 10, -3 }, { 11552, 10, -4 }, { 54694, 10, -4 }, { 34703, 10, -4 }, { 46468, 10, -4 }, { 15851, 10, -4 }, { 10263, 10, -4 }, { -34895, 10, -4 }, { -42147, 10, -4 }, { 20721, 10, -4 }, { -19795, 10, -4 }, { 20115, 10, -4 }, { -137, 10, -4 }, { -2806, 10, -3 }, { -33265, 10, -4 }, { 11838, 10, -4 }, { 37928, 10, -4 }, { -24658, 10, -4 }, { -29623, 10, -4 }, { 29648, 10, -4 }, { 55642, 10, -4 }, { -12552, 10, -4 }, { -21786, 10, -4 }, { 1104, 10, -4 }, { -167, 10, -3 }, { -12403, 10, -4 }, { 10182, 10, -4 }, { 1309, 10, -3 }, { 54456, 10, -4 }, { 53605, 10, -4 }, { 64532, 10, -4 }, { 33466, 10, -4 }, { 36504, 10, -4 }, { 55692, 10, -4 }, { 44775, 10, -4 }, { 47782, 10, -4 } }, z { { 24803, 10, -4 }, { -13845, 10, -4 }, { -4581, 10, -4 }, { 8276, 10, -4 }, { 9671, 10, -4 }, { 5459, 10, -4 }, { -10469, 10, -4 }, { -2654, 10, -4 }, { 18054, 10, -4 }, { -10796, 10, -4 }, { 14069, 10, -4 }, { 9582, 10, -4 }, { -6694, 10, -4 }, { 12796, 10, -4 }, { 7218, 10, -4 }, { -6998, 10, -4 }, { -22958, 10, -4 }, { -19102, 10, -4 }, { -27082, 10, -4 }, { -5674, 10, -4 }, { 1792, 10, -3 }, { 11447, 10, -4 }, { 9291, 10, -4 }, { 2837, 10, -4 }, { -7865, 10, -4 }, { 15729, 10, -4 }, { 3083, 10, -4 }, { 659, 10, -3 }, { 4434, 10, -4 }, { -13923, 10, -4 }, { -7296, 10, -4 }, { 548, 10, -4 }, { -11355, 10, -4 }, { -2105, 10, -4 }, { -7956, 10, -4 }, { -454, 10, -4 }, { 19304, 10, -4 }, { 28226, 10, -4 }, { 20226, 10, -4 }, { 4294, 10, -4 }, { -1136, 10, -4 }, { -29352, 10, -4 }, { -22214, 10, -4 }, { -36478, 10, -4 }, { -14163, 10, -4 }, { 28022, 10, -4 }, { 14189, 10, -4 }, { 10516, 10, -4 }, { -18101, 10, -4 }, { 24209, 10, -4 }, { 5582, 10, -4 }, { 1774, 10, -4 }, { -24826, 10, -4 }, { -10969, 10, -4 }, { -9844, 10, -4 }, { 3625, 10, -4 }, { -16171, 10, -4 }, { -8631, 10, -4 }, { -22188, 10, -4 }, { -13045, 10, -4 }, { 1605, 10, -4 }, { 1143, 10, -4 }, { -52, 10, -2 }, { -18744, 10, -4 }, { -2821, 10, -4 }, { 10355, 10, -4 }, { -3004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032778EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914064, 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 { 45698, 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 15039318837540231841", "10556698 54 18411410727023537893", "11170278 133 17757831122211654389", "11445158 3 16901924379178068466", "11828042 226 18121489156772919093", "12128747 34 18341330080620307669", "13627167 48 18265627656943800017", "14040221 275 8285359310794863964", "14347329 18 17967534609503170943", "14537116 161 18342167840092998615", "14747282 140 16178503053066436217", "15001296 14 18337944710393962049", "15150950 15 18044676208914019137", "15210252 30 18193852646268754204", "15320291 9 17904186381009622965", "15320467 1 17544183235944920681", "16067689 134 18126288533127348309", "16988056 13 18198911494746708004", "18365409 1 17691127033483446878", "20764821 26 18120353381870118065", "21133410 62 18118983399394077977", "21857420 4 18339647832140640676", "22019808 48 17262438402160635209", "23516275 100 17906718556420707901", "24941158 1 16486108743205870824", "325973 47 17976528731384426849", "3552219 110 17388504239687960256", "4066623 53 18342740676829422878", "437795 70 18271815609400144381", "46194498 28 17695079081737452886", "5081480 168 17840339883661523670", "508180 173 18342745112908089034", "5776283 40 18264497362958768948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70244, 10, -2 }, { 136, 10, -1 }, { 774, 10, -2 }, { 203, 10, -2 }, { 1879, 10, -2 }, { 86, 10, -1 }, { 29, 10, -2 }, { 405, 10, -2 }, { 864, 10, -2 }, { 498, 10, -2 }, { -16, 10, -1 }, { -24, 10, -1 }, { -8, 10, -1 }, { 203, 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 { 1506462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 79, 90, 162, 96, 109, 163, 48, 60, 104, 118, 105, 121, 134, 142, 154, 153, 69, 72, 71, 57, 129, 93, 131, 13, 135, 35, 133, 45, 139, 143, 82, 119, 155, 66, 17, 145, 89, 140, 158, 123, 144, 150, 83, 130, 149, 67, 31, 86, 103, 110, 141, 49, 120, 64, 137, 136, 138, 126, 97, 147, 117, 9, 91, 125, 78, 77, 34, 98, 92, 74, 127, 84, 20, 164, 112, 146, 80, 115, 58, 46, 108, 122, 75, 102, 85, 116, 55, 59, 51, 73, 152, 12, 95, 76, 15, 41, 124, 159, 63, 99, 161, 151, 114, 113, 65, 81, 70, 6, 52, 43, 40, 37, 160, 14, 19, 94, 156, 29, 100, 157, 42, 30, 4, 132, 28, 44, 88, 7, 50, 32, 101, 36, 33, 8, 47, 106, 24, 68, 107, 87, 18, 56, 10, 148, 11, 26, 25, 3, 128, 39, 54, 111, 5, 21, 22, 62, 2, 27, 23, 61, 53, 38, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.3", "32 0.54", "33 0.28", "34 0.14", "35 0.28", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "57 0.37", "6 -0.42", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 14 22 23 27 28 29 rings", "6 15 20 21 24 25 26 rings", "6 5 6 8 10 11 13 rings", "6 8 10 16 17 18 19 rings" } } }, count { heavy-atom 36, 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 } } }