PC-Compounds ::= { { id { id cid 69732606 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 12, 8, 16, 12, 19, 36, 9, 10, 12, 7, 14, 15, 21, 22, 9, 11, 23, 13, 24, 13, 25, 26, 17, 27, 18, 28, 19, 29, 30, 20, 31, 20, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -14105, 10, -4 }, { 45082, 10, -4 }, { 931, 10, -4 }, { 71714, 10, -4 }, { 8656, 10, -4 }, { -37915, 10, -4 }, { -24994, 10, -4 }, { 31899, 10, -4 }, { 22167, 10, -4 }, { 4877, 10, -4 }, { 28118, 10, -4 }, { -1491, 10, -4 }, { 14607, 10, -4 }, { -43496, 10, -4 }, { -44344, 10, -4 }, { 48888, 10, -4 }, { -55506, 10, -4 }, { -56356, 10, -4 }, { 63202, 10, -4 }, { -61935, 10, -4 }, { -24057, 10, -4 }, { -24681, 10, -4 }, { 24891, 10, -4 }, { -5515, 10, -4 }, { 35653, 10, -4 }, { 11671, 10, -4 }, { -38569, 10, -4 }, { -40084, 10, -4 }, { 42603, 10, -4 }, { 48127, 10, -4 }, { -5985, 10, -3 }, { -61361, 10, -4 }, { 66389, 10, -4 }, { 6426, 10, -3 }, { -71285, 10, -4 }, { 80781, 10, -4 } }, y { { -4568, 10, -4 }, { 3915, 10, -4 }, { -21879, 10, -4 }, { -4728, 10, -4 }, { 615, 10, -4 }, { -6304, 10, -4 }, { -13852, 10, -4 }, { 7211, 10, -4 }, { -2769, 10, -4 }, { 13981, 10, -4 }, { 20576, 10, -4 }, { -9789, 10, -4 }, { 2396, 10, -3 }, { -3842, 10, -4 }, { -175, 10, -3 }, { -8842, 10, -4 }, { 3175, 10, -4 }, { 5268, 10, -4 }, { -811, 10, -3 }, { 7731, 10, -4 }, { -21015, 10, -4 }, { -19478, 10, -4 }, { -13205, 10, -4 }, { 17084, 10, -4 }, { 28394, 10, -4 }, { 34368, 10, -4 }, { -7322, 10, -4 }, { -3587, 10, -4 }, { -11891, 10, -4 }, { -16189, 10, -4 }, { 5097, 10, -4 }, { 8821, 10, -4 }, { -17731, 10, -4 }, { -328, 10, -4 }, { 13198, 10, -4 }, { -4334, 10, -4 } }, z { { -855, 10, -4 }, { -2203, 10, -4 }, { -2893, 10, -4 }, { -2989, 10, -4 }, { -1206, 10, -4 }, { -166, 10, -4 }, { -1278, 10, -4 }, { -1448, 10, -4 }, { -1974, 10, -4 }, { 9, 10, -3 }, { -153, 10, -4 }, { -1755, 10, -4 }, { 619, 10, -4 }, { 12379, 10, -4 }, { -11675, 10, -4 }, { 2936, 10, -4 }, { 13415, 10, -4 }, { -1064, 10, -3 }, { 7893, 10, -4 }, { 1905, 10, -4 }, { 6978, 10, -4 }, { -1069, 10, -3 }, { -3275, 10, -4 }, { 725, 10, -4 }, { 263, 10, -4 }, { 1628, 10, -4 }, { 2142, 10, -3 }, { -21503, 10, -4 }, { 11394, 10, -4 }, { -5161, 10, -4 }, { 23182, 10, -4 }, { -19601, 10, -4 }, { 12009, 10, -4 }, { 15517, 10, -4 }, { 2711, 10, -4 }, { 503, 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 "042808FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593104, 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 { 30451, 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 { "10066227 112 18186802521692666564", "10906281 52 18270417074039171454", "11089746 13 17489584575788645105", "11405975 8 18338236084510569507", "11458722 120 18411982468331752142", "11545043 162 17385728032218914537", "12236239 1 17704069607865028991", "12596602 18 14345801565125393173", "13073987 5 18197496444249908555", "13177829 73 17989493996072738281", "13533116 47 17060342860663779054", "13590594 115 18409168796528616928", "13862211 1 18411976953863003350", "14251752 14 17894346662088452820", "14251758 9 18408597071971846872", "14251764 18 18412263977520573142", "14341114 176 17458069291593326141", "14767858 380 8862936187010483242", "15099037 51 18411135857231891046", "15142383 8 17822002091252317620", "15183329 4 18410853252525521180", "15196674 1 18339360889453894061", "15531645 54 18409728469463188790", "17834072 8 18409446990086009502", "18006028 8 18272649039799547488", "19489759 90 16200434667475405963", "20281389 69 18334856138780764381", "20832881 197 18260827099098453760", "21033648 29 17895177931824193565", "21236236 1 18339360756020303189", "21279426 13 18119525440528518462", "21304253 13 18201717367090993368", "21315759 148 16443355320313231129", "21344244 181 13335014951133945904", "21365058 27 13912327862901851472", "21521721 280 10953752092563089294", "21709351 56 18340198683165524559", "21792961 116 17896028868193621974", "22224240 67 16988554711657245150", "23035841 295 13623527952505967952", "23218964 4 18334292067481851374", "23402539 116 17489586770754394365", "23536379 177 16225765199202497006", "23557571 272 13686305660364379315", "23559900 14 18200026369551467224", "23622692 88 18344145899817971734", "3004659 81 18187083958462570476", "33382 64 16226038956391976866", "335352 9 18411135853005333366", "4017518 198 17060345128564774574", "4072396 5 18272366460805329766", "4325135 7 9727632804127549227", "4340502 62 14045742621449461332", "4463277 17 18335420184298771908", "5104073 3 18268430307365911267", "5207 217 10303808791910207130", "559249 180 18272365399700819351", "59755656 215 18337110068951106118", "59755656 520 18041275548187193339", "6328613 192 18339647849352151268", "633830 44 17604422032701514039", "7226269 152 18060702783876010265", "9971528 1 17703518718010976436" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1663, 10, -2 }, { 178, 10, -2 }, { 96, 10, -2 }, { 415, 10, -2 }, { 6, 10, -1 }, { 11, 10, -2 }, { -122, 10, -2 }, { 167, 10, -2 }, { 119, 10, -2 }, { -3, 10, -2 }, { -13, 10, -1 }, { -2, 10, -2 }, { -2, 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 { 819416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2171, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 74, 69, 11, 29, 72, 4, 41, 60, 77, 48, 59, 50, 9, 58, 38, 78, 21, 42, 55, 47, 56, 25, 51, 17, 73, 3, 61, 70, 16, 63, 35, 15, 67, 49, 53, 65, 26, 71, 45, 62, 27, 34, 18, 8, 57, 68, 66, 39, 20, 44, 19, 23, 31, 22, 30, 32, 52, 36, 46, 64, 14, 7, 24, 43, 54, 13, 76, 40, 33, 37, 75, 1, 28, 5, 6, 12, 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 { "30", "1 -0.43", "10 -0.15", "11 -0.15", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "35 0.15", "36 0.4", "4 -0.68", "5 0.09", "6 -0.14", "7 0.42", "8 0.08", "9 -0.15" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "6 5 8 9 10 11 13 rings", "6 6 14 15 17 18 20 rings" } } }, count { heavy-atom 20, 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 1 } } }