PC-Compounds ::= { { id { id cid 645322 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 13, 15, 12, 13, 8, 9, 12, 10, 11, 13, 12, 14, 30, 10, 22, 23, 11, 24, 25, 26, 27, 28, 29, 16, 17, 18, 31, 32, 19, 20, 33, 34, 35, 36, 21, 37, 21, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 38785, 10, -4 }, { -50388, 10, -4 }, { 1321, 10, -3 }, { -44835, 10, -4 }, { -2426, 10, -4 }, { -28223, 10, -4 }, { 20658, 10, -4 }, { -6373, 10, -4 }, { -13601, 10, -4 }, { -17232, 10, -4 }, { -24214, 10, -4 }, { 10805, 10, -4 }, { -41447, 10, -4 }, { 33981, 10, -4 }, { -64199, 10, -4 }, { 43142, 10, -4 }, { 37833, 10, -4 }, { -72588, 10, -4 }, { 56185, 10, -4 }, { 50876, 10, -4 }, { 60052, 10, -4 }, { 203, 10, -3 }, { -10099, 10, -4 }, { -17867, 10, -4 }, { -10119, 10, -4 }, { -13137, 10, -4 }, { -2086, 10, -3 }, { -32753, 10, -4 }, { -20195, 10, -4 }, { 18409, 10, -4 }, { -67078, 10, -4 }, { -65728, 10, -4 }, { 31144, 10, -4 }, { -83222, 10, -4 }, { -69693, 10, -4 }, { -71022, 10, -4 }, { 63458, 10, -4 }, { 53872, 10, -4 }, { 70201, 10, -4 } }, y { { -25682, 10, -4 }, { 2659, 10, -4 }, { 20546, 10, -4 }, { -19314, 10, -4 }, { 3551, 10, -4 }, { -3087, 10, -4 }, { -1371, 10, -4 }, { -10604, 10, -4 }, { 12921, 10, -4 }, { -12505, 10, -4 }, { 10987, 10, -4 }, { 8485, 10, -4 }, { -7545, 10, -4 }, { 51, 10, -4 }, { -1084, 10, -4 }, { -10416, 10, -4 }, { 12248, 10, -4 }, { 11342, 10, -4 }, { -8681, 10, -4 }, { 13982, 10, -4 }, { 3518, 10, -4 }, { -17078, 10, -4 }, { -13619, 10, -4 }, { 10949, 10, -4 }, { 23293, 10, -4 }, { -10594, 10, -4 }, { -2283, 10, -3 }, { 17521, 10, -4 }, { 1366, 10, -3 }, { -10617, 10, -4 }, { -5957, 10, -4 }, { -8027, 10, -4 }, { 20641, 10, -4 }, { 8843, 10, -4 }, { 16431, 10, -4 }, { 18468, 10, -4 }, { -16735, 10, -4 }, { 23445, 10, -4 }, { 4862, 10, -4 } }, z { { 8673, 10, -4 }, { -1649, 10, -4 }, { 7079, 10, -4 }, { -4641, 10, -4 }, { 5759, 10, -4 }, { -4017, 10, -4 }, { 5552, 10, -4 }, { 4622, 10, -4 }, { 7455, 10, -4 }, { -5962, 10, -4 }, { -3311, 10, -4 }, { 6106, 10, -4 }, { -3523, 10, -4 }, { 931, 10, -4 }, { -1034, 10, -4 }, { 1857, 10, -4 }, { -4613, 10, -4 }, { 1058, 10, -4 }, { -2775, 10, -4 }, { -9243, 10, -4 }, { -8324, 10, -4 }, { 2084, 10, -4 }, { 14482, 10, -4 }, { 17366, 10, -4 }, { 7394, 10, -4 }, { -15955, 10, -4 }, { -5791, 10, -4 }, { -1339, 10, -4 }, { -13157, 10, -4 }, { 9069, 10, -4 }, { -10416, 10, -4 }, { 7303, 10, -4 }, { -6022, 10, -4 }, { 1576, 10, -4 }, { 10311, 10, -4 }, { -7108, 10, -4 }, { -2135, 10, -4 }, { -13653, 10, -4 }, { -1195, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D8CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 479659, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10 15 8718539485835805286", "10299344 5 18411140238689090563", "10595046 47 18407760343792037620", "11135609 187 18335423512508406688", "11524674 6 16486972917076137999", "11724838 91 8574425413971326472", "11796584 16 18060423546545826599", "12107183 9 17688589364656378504", "12236239 1 18334014995226446749", "12730499 353 16588024593640545378", "12788726 201 17988368087106378640", "12916748 109 15430032145601012140", "13533116 47 18334854979144960314", "14251752 14 18410009914507296077", "14251764 18 18272371975991444795", "14576447 43 18410855469509361194", "14848160 23 13326853344633582949", "14933364 13 18114184129458514973", "15183329 4 18202284689194001345", "15537594 2 18343298180305545758", "17834072 33 18335420175408072582", "17834072 8 17989487429152067021", "18222031 100 16128658565477974528", "18335252 98 17894640287533087851", "19489759 90 14620801496575104587", "200 152 18413108356013121300", "20645477 70 18334012753702294386", "20832881 197 18273494585141124841", "21267235 1 18341337712792762710", "220451 1 18410856568615099399", "221357 26 18334855013309630316", "2215653 11 17703790323279454389", "22224240 67 15285359531564485041", "23016692 55 18060703892251859268", "23035841 295 18408884036312348435", "23402539 116 17846212280860480549", "23522609 53 18197806399509031601", "23536379 177 18260829293515485725", "23559900 14 18200304549829533912", "239999 70 17917432068919184676", "26918003 58 12895070734227201012", "2871803 45 18409452488498787922", "29717793 49 18201444670910754484", "3004659 81 18409729543711525406", "335352 9 18272086107099816205", "34797466 226 15285368296701529967", "350125 39 18411981330598520073", "351380 3 18060416928254326926", "4073 2 17968663829467141538", "4325135 7 18408324371718855868", "4463277 17 18411138043681422393", "465052 167 17917715742243957062", "5283156 175 18412263905344938106", "59682541 35 11819286567980318805", "59755656 215 17846502496048133359", "59755656 520 17385723617061502523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40149, 10, -2 }, { 1702, 10, -2 }, { 196, 10, -2 }, { 88, 10, -2 }, { 1444, 10, -2 }, { 59, 10, -2 }, { 1, 10, -2 }, { -41, 10, -2 }, { -328, 10, -2 }, { -126, 10, -2 }, { 22, 10, -2 }, { -43, 10, -2 }, { -3, 10, -2 }, { -124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 818038, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2321, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 72, 45, 32, 78, 41, 61, 47, 33, 65, 60, 43, 25, 70, 13, 31, 23, 74, 62, 73, 51, 21, 29, 7, 44, 49, 52, 26, 12, 57, 35, 54, 50, 76, 20, 59, 79, 17, 4, 55, 3, 63, 69, 16, 40, 75, 39, 9, 67, 34, 68, 15, 77, 36, 27, 56, 42, 71, 22, 38, 5, 18, 10, 24, 19, 64, 8, 46, 66, 48, 37, 11, 2, 30, 53, 14, 6, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.3", "11 0.3", "12 0.69", "13 0.78", "14 0.12", "15 0.28", "16 0.18", "17 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "3 -0.57", "30 0.37", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.66", "6 -0.66", "7 -0.55", "8 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 14 16 17 19 20 21 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }