PC-Compounds ::= { { id { id cid 40636747 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 22, 24, 8, 19, 25, 26, 25, 9, 24, 48, 22, 24, 52, 12, 17, 20, 10, 11, 28, 13, 29, 30, 14, 31, 32, 16, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 18, 21, 23, 41, 42, 19, 43, 44, 45, 46, 47, 22, 25, 49, 50, 51, 27, 53, 54, 55, 56, 57 }, order { single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 17, bottom 12, below 20, parity counterclockwise, 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 }, conformers { { x { { -5503, 10, -4 }, { 23393, 10, -4 }, { -45043, 10, -4 }, { -14822, 10, -4 }, { 5149, 10, -4 }, { 38312, 10, -4 }, { 14966, 10, -4 }, { -46175, 10, -4 }, { 42462, 10, -4 }, { 55773, 10, -4 }, { 43257, 10, -4 }, { -34484, 10, -4 }, { 67607, 10, -4 }, { 55112, 10, -4 }, { 68253, 10, -4 }, { -21517, 10, -4 }, { -59416, 10, -4 }, { -21293, 10, -4 }, { -33405, 10, -4 }, { -46891, 10, -4 }, { -8366, 10, -4 }, { 1302, 10, -4 }, { -61589, 10, -4 }, { 25295, 10, -4 }, { -5142, 10, -4 }, { -12757, 10, -4 }, { -24478, 10, -4 }, { 35046, 10, -4 }, { 55324, 10, -4 }, { 57506, 10, -4 }, { 44259, 10, -4 }, { 34007, 10, -4 }, { -36141, 10, -4 }, { -33847, 10, -4 }, { 76921, 10, -4 }, { 66931, 10, -4 }, { 53534, 10, -4 }, { 55712, 10, -4 }, { 70577, 10, -4 }, { 76416, 10, -4 }, { -67804, 10, -4 }, { -59502, 10, -4 }, { -3465, 10, -3 }, { -32855, 10, -4 }, { -55551, 10, -4 }, { -38113, 10, -4 }, { -47393, 10, -4 }, { 45607, 10, -4 }, { -53713, 10, -4 }, { -70915, 10, -4 }, { -62789, 10, -4 }, { 18069, 10, -4 }, { -3488, 10, -4 }, { -11973, 10, -4 }, { -33838, 10, -4 }, { -25485, 10, -4 }, { -23238, 10, -4 } }, y { { 2394, 10, -3 }, { 31426, 10, -4 }, { 18082, 10, -4 }, { -23529, 10, -4 }, { -19179, 10, -4 }, { 1195, 10, -3 }, { 7635, 10, -4 }, { 6758, 10, -4 }, { -646, 10, -4 }, { 826, 10, -4 }, { -11602, 10, -4 }, { -3105, 10, -4 }, { 2711, 10, -4 }, { -9693, 10, -4 }, { -8368, 10, -4 }, { 4192, 10, -4 }, { -106, 10, -4 }, { 17762, 10, -4 }, { 26367, 10, -4 }, { 11235, 10, -4 }, { -1242, 10, -4 }, { 842, 10, -3 }, { -12529, 10, -4 }, { 16443, 10, -4 }, { -15102, 10, -4 }, { -37595, 10, -4 }, { -45054, 10, -4 }, { -3592, 10, -4 }, { 9281, 10, -4 }, { -8179, 10, -4 }, { -21339, 10, -4 }, { -11994, 10, -4 }, { -8463, 10, -4 }, { -10457, 10, -4 }, { 281, 10, -3 }, { 12446, 10, -4 }, { -752, 10, -4 }, { -18202, 10, -4 }, { -17892, 10, -4 }, { -6337, 10, -4 }, { 6843, 10, -4 }, { -2745, 10, -4 }, { 3264, 10, -3 }, { 32959, 10, -4 }, { 17746, 10, -4 }, { 17083, 10, -4 }, { 2848, 10, -4 }, { 18073, 10, -4 }, { -20001, 10, -4 }, { -17339, 10, -4 }, { -10362, 10, -4 }, { -1964, 10, -4 }, { -40532, 10, -4 }, { -39892, 10, -4 }, { -42036, 10, -4 }, { -42699, 10, -4 }, { -55859, 10, -4 } }, z { { -5374, 10, -4 }, { 8769, 10, -4 }, { -676, 10, -3 }, { -3559, 10, -4 }, { 7031, 10, -4 }, { -408, 10, -4 }, { -2886, 10, -4 }, { 2138, 10, -4 }, { -6174, 10, -4 }, { -13621, 10, -4 }, { 4512, 10, -4 }, { -41, 10, -3 }, { -4131, 10, -4 }, { 13973, 10, -4 }, { 6337, 10, -4 }, { -1696, 10, -4 }, { -1486, 10, -4 }, { -4096, 10, -4 }, { -5057, 10, -4 }, { 16826, 10, -4 }, { -977, 10, -4 }, { -2799, 10, -4 }, { 6885, 10, -4 }, { 1414, 10, -4 }, { 1319, 10, -4 }, { -1877, 10, -4 }, { -7893, 10, -4 }, { -13677, 10, -4 }, { -20591, 10, -4 }, { -19653, 10, -4 }, { -453, 10, -4 }, { 10381, 10, -4 }, { -985, 10, -3 }, { 7687, 10, -4 }, { -9911, 10, -4 }, { 861, 10, -4 }, { 20126, 10, -4 }, { 20854, 10, -4 }, { 1416, 10, -4 }, { 13361, 10, -4 }, { -139, 10, -4 }, { -12141, 10, -4 }, { 3827, 10, -4 }, { -1378, 10, -3 }, { 18483, 10, -4 }, { 19759, 10, -4 }, { 23823, 10, -4 }, { 3112, 10, -4 }, { 5622, 10, -4 }, { 3702, 10, -4 }, { 17528, 10, -4 }, { -4045, 10, -4 }, { -6921, 10, -4 }, { 8805, 10, -4 }, { -3077, 10, -4 }, { -18539, 10, -4 }, { -6763, 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 "026C114B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694294, 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 { 45766, 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 { "10050765 1 18124595538074134052", "1100329 8 18411415150259577362", "11524674 6 17847062190226992743", "11578080 2 17201066252223713962", "11646440 116 18060701672007157248", "11756154 67 18408608093058323404", "12236239 1 17531249426910665964", "12516196 113 18202281390833581120", "12633257 1 18413389843589903804", "12788726 201 18199752445407299168", "13140716 1 18268987751550878160", "13402501 40 18412827958772625772", "13862211 1 18335420179655586517", "14251764 18 18412546530924686020", "14790565 3 18266179439697596812", "14866123 147 18338514239599522491", "15042514 8 18265054820202607399", "15131766 46 15504372446480867918", "15183329 4 18410013230385286540", "18608769 82 18335986462303286602", "18681886 176 18333728035482268041", "19141452 34 18411418440589472462", "19319366 153 17894627033559749546", "19591789 44 18409728465463731029", "20028762 73 18273492394961401311", "21033648 29 18339627984643636937", "21267235 1 18335145306207367441", "21478907 32 18050565441709283135", "21703447 108 17838322331432682218", "21781051 124 18115890597042823851", "21814621 53 15697455338128960007", "23522609 53 18119280352753201012", "23559900 14 18271238443469366120", "3004659 81 18115029607262107478", "3178227 256 18335997397601434289", "335352 9 18410291432639233013", "3383291 50 18413670210027787002", "350125 39 18408603639167109965", "3680242 22 18264209123941018242", "44062 13 18341051908489212766", "5104073 3 18271245031537469200", "59755656 215 18409167688689882879", "6138700 20 18335139752418793984", "7226269 152 17988642960945637232", "9896288 288 18130235848600213801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1559, 10, -2 }, { 39, 10, -1 }, { 105, 10, -2 }, { 1332, 10, -2 }, { 337, 10, -2 }, { -2, 10, -1 }, { 133, 10, -2 }, { -189, 10, -2 }, { -318, 10, -2 }, { 46, 10, -2 }, { 35, 10, -2 }, { -8, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1087813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 64, 36, 79, 37, 61, 68, 69, 10, 72, 47, 26, 45, 42, 16, 6, 41, 55, 35, 48, 25, 18, 63, 44, 38, 70, 30, 57, 8, 39, 49, 62, 9, 14, 77, 50, 52, 23, 53, 67, 60, 58, 12, 56, 31, 65, 5, 46, 32, 20, 40, 59, 78, 73, 29, 3, 19, 21, 17, 13, 76, 51, 7, 34, 71, 54, 4, 24, 43, 33, 74, 22, 28, 75, 11, 27, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "12 0.18", "16 -0.18", "18 -0.14", "19 0.46", "2 -0.38", "21 -0.09", "22 0.1", "24 0.5", "25 0.81", "26 0.28", "3 -0.56", "4 -0.43", "48 0.37", "5 -0.57", "52 0.37", "6 -0.73", "7 -0.49", "8 0.28", "9 0.3" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 16 18 21 22 rings", "6 3 8 12 16 18 19 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }