PC-Compounds ::= { { id { id cid 53384058 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 6, 12, 4, 5, 7, 6, 8, 19, 20, 9, 10, 21, 11, 22, 12, 23, 11, 24, 25, 13, 14, 15, 16, 26, 17, 27, 18, 28, 18, 29, 30 }, order { single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 1, lbottom 4, right 9, rtop 12, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { 11935, 10, -4 }, { -1334, 10, -3 }, { 324, 10, -2 }, { 22778, 10, -4 }, { 26062, 10, -4 }, { 10179, 10, -4 }, { 45733, 10, -4 }, { 26177, 10, -4 }, { -1814, 10, -4 }, { 49313, 10, -4 }, { 3959, 10, -3 }, { -13857, 10, -4 }, { -26914, 10, -4 }, { -27454, 10, -4 }, { -38651, 10, -4 }, { -39735, 10, -4 }, { -5093, 10, -3 }, { -51473, 10, -4 }, { 29862, 10, -4 }, { 2721, 10, -3 }, { 53235, 10, -4 }, { 18731, 10, -4 }, { -3133, 10, -4 }, { 59701, 10, -4 }, { 42533, 10, -4 }, { -18531, 10, -4 }, { -38423, 10, -4 }, { -40166, 10, -4 }, { -6007, 10, -3 }, { -61035, 10, -4 } }, y { { 17174, 10, -4 }, { 20399, 10, -4 }, { 5923, 10, -4 }, { -2895, 10, -4 }, { 18859, 10, -4 }, { 4245, 10, -4 }, { 2273, 10, -4 }, { -15707, 10, -4 }, { -438, 10, -4 }, { -10602, 10, -4 }, { -19541, 10, -4 }, { 8205, 10, -4 }, { 1583, 10, -4 }, { -10456, 10, -4 }, { 739, 10, -3 }, { -16689, 10, -4 }, { 1158, 10, -4 }, { -10881, 10, -4 }, { 27097, 10, -4 }, { 21108, 10, -4 }, { 9194, 10, -4 }, { -22686, 10, -4 }, { -106, 10, -2 }, { -13741, 10, -4 }, { -29531, 10, -4 }, { -15151, 10, -4 }, { 16742, 10, -4 }, { -2604, 10, -3 }, { 5673, 10, -4 }, { -15728, 10, -4 } }, z { { -3946, 10, -4 }, { 4533, 10, -4 }, { -3163, 10, -4 }, { 1519, 10, -4 }, { -6783, 10, -4 }, { 963, 10, -4 }, { -3979, 10, -4 }, { 5557, 10, -4 }, { 4544, 10, -4 }, { 52, 10, -4 }, { 4793, 10, -4 }, { 336, 10, -3 }, { 981, 10, -4 }, { -6043, 10, -4 }, { 5782, 10, -4 }, { -8265, 10, -4 }, { 3561, 10, -4 }, { -3464, 10, -4 }, { -668, 10, -4 }, { -17428, 10, -4 }, { -7647, 10, -4 }, { 9233, 10, -4 }, { 8098, 10, -4 }, { -479, 10, -4 }, { 7895, 10, -4 }, { -10089, 10, -4 }, { 11314, 10, -4 }, { -13773, 10, -4 }, { 7306, 10, -4 }, { -5201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E937A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 576659, 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 { 25461, 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 { "10062212 137 18272647965751846527", "10616163 171 18270964651920246199", "11045515 52 18186800275266885437", "11046707 91 18201999932672203587", "11471102 20 18186524319480690652", "11796584 16 18060703879177280895", "11806522 49 18409166606526838056", "12107183 9 17763748689253894377", "12236239 1 18342741814309661409", "13167823 11 18412263943324488423", "13288520 33 18272371957888403111", "13675066 3 13614527363485359849", "13760787 5 18408325510270245965", "13862211 1 18260827047991843402", "14251764 18 18201725059629945731", "14252887 29 14476969982013840180", "14576447 43 18409166619374998574", "15183329 4 18335688418223599445", "15188451 53 15482094090613198839", "15196674 1 18411418410097426851", "15242433 33 18410576193044398071", "15477762 27 18334858307928802084", "15788980 27 18261111868051283873", "17357779 13 16950276304197464940", "17492 89 18339925913555370087", "17834072 33 18410294718125586300", "17857418 61 18411975858255972187", "1798214 20 18409727369835626959", "1813 80 18115036220404039510", "18186145 218 17240479238901388985", "18681886 176 18201435913519968834", "18915474 69 18411979204125179575", "19422 9 18412826910774056155", "19489759 90 16128377048073706931", "200 152 18410293614150231697", "20281475 54 18341609352193846427", "20612939 158 18187086186611938180", "20645477 70 18259987071924922530", "21250096 35 18343580741729114361", "21267235 1 18411146826472856763", "221357 26 18040425590937835629", "221490 88 18189623915230639995", "22646028 1 18413107255683848539", "22646028 28 18413387639860367191", "23402539 116 18411979144090544053", "23402655 69 18261392208850991764", "23557571 272 16988574441771872912", "23559900 14 18340199795045277736", "23596394 208 16153699882576176370", "2871803 45 18040714745099643794", "29717793 49 18272088297000237981", "3004659 81 18408319986346347311", "3411729 13 16629104667384375216", "351380 3 18412544305762491511", "4214541 1 18411700950664143161", "46194498 28 17168144584722825734", "465052 167 18271812353836312191", "4921388 177 16588312743307936795", "5104073 3 18343304790249158723", "5281201 14 17385721391640318989", "559249 180 18341047420274528167", "573450 72 18059858355151882145", "602551 16 16343413016067376294", "633830 44 17312821585034330353", "67856867 119 18340764961497482552", "7495541 125 17632854256913885968", "76465 3 18261385590907664962", "77779 3 18409450306164732717", "9709674 26 18409456859963644794", "9971528 1 18261108599692402836", "9981440 41 17400638723614428177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 1171, 10, -2 }, { 192, 10, -2 }, { 81, 10, -2 }, { 423, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { -429, 10, -2 }, { 65, 10, -2 }, { -78, 10, -2 }, { 9, 10, -2 }, { 15, 10, -2 }, { -5, 10, -2 }, { -133, 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 { 79375, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 9, 8, 5, 2, 6, 4, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.47", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.14", "30 0.15", "4 0.03", "5 0.42", "6 0.05", "7 -0.15", "8 -0.15", "9 -0.14" } }, { 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 { 24, 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 1 acceptor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 13 14 15 16 17 18 rings", "6 3 4 7 8 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }