PC-Compounds ::= { { id { id cid 440833 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21 }, aid2 { 9, 12, 8, 27, 10, 30, 14, 33, 19, 34, 20, 35, 22, 36, 9, 10, 23, 13, 24, 11, 25, 12, 14, 15, 16, 17, 18, 19, 26, 20, 28, 21, 29, 19, 31, 22, 22, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 8, below 25, 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 }, conformers { { x { { 4258, 10, -4 }, { 13017, 10, -4 }, { 20278, 10, -4 }, { 30779, 10, -4 }, { 35596, 10, -4 }, { -35875, 10, -4 }, { -50459, 10, -4 }, { 3526, 10, -4 }, { -4489, 10, -4 }, { 1083, 10, -3 }, { 17474, 10, -4 }, { 13732, 10, -4 }, { -16838, 10, -4 }, { 27166, 10, -4 }, { 19928, 10, -4 }, { -20794, 10, -4 }, { -24128, 10, -4 }, { 33255, 10, -4 }, { 29672, 10, -4 }, { -32093, 10, -4 }, { -35426, 10, -4 }, { -39409, 10, -4 }, { -2695, 10, -4 }, { -8175, 10, -4 }, { 3638, 10, -4 }, { 17082, 10, -4 }, { 18379, 10, -4 }, { -153, 10, -2 }, { -21426, 10, -4 }, { 15384, 10, -4 }, { 4075, 10, -3 }, { -41055, 10, -4 }, { 25535, 10, -4 }, { 42069, 10, -4 }, { -29643, 10, -4 }, { -54225, 10, -4 } }, y { { 292, 10, -4 }, { -26726, 10, -4 }, { -27322, 10, -4 }, { -6391, 10, -4 }, { 32867, 10, -4 }, { 25292, 10, -4 }, { 8017, 10, -4 }, { -22163, 10, -4 }, { -10692, 10, -4 }, { -17459, 10, -4 }, { -4159, 10, -4 }, { 3862, 10, -4 }, { -5637, 10, -4 }, { 645, 10, -4 }, { 16213, 10, -4 }, { 765, 10, -3 }, { -14314, 10, -4 }, { 13026, 10, -4 }, { 20786, 10, -4 }, { 1228, 10, -3 }, { -9682, 10, -4 }, { 3614, 10, -4 }, { -30877, 10, -4 }, { -14317, 10, -4 }, { -16177, 10, -4 }, { 22327, 10, -4 }, { -33659, 10, -4 }, { 14494, 10, -4 }, { -24748, 10, -4 }, { -35571, 10, -4 }, { 1659, 10, -3 }, { -16546, 10, -4 }, { -14532, 10, -4 }, { 34443, 10, -4 }, { 29788, 10, -4 }, { 653, 10, -4 } }, z { { -17056, 10, -4 }, { -17001, 10, -4 }, { 9355, 10, -4 }, { 2308, 10, -3 }, { -315, 10, -3 }, { -2318, 10, -4 }, { 13846, 10, -4 }, { -7266, 10, -4 }, { -13624, 10, -4 }, { 5328, 10, -4 }, { 3028, 10, -4 }, { -7821, 10, -4 }, { -6258, 10, -4 }, { 11962, 10, -4 }, { -9957, 10, -4 }, { -7651, 10, -4 }, { 1846, 10, -4 }, { 9878, 10, -4 }, { -111, 10, -3 }, { -909, 10, -4 }, { 8589, 10, -4 }, { 7211, 10, -4 }, { -5017, 10, -4 }, { -2332, 10, -3 }, { 13511, 10, -4 }, { -18489, 10, -4 }, { -1279, 10, -3 }, { -14057, 10, -4 }, { 3041, 10, -4 }, { 10959, 10, -4 }, { 16903, 10, -4 }, { 14859, 10, -4 }, { 23734, 10, -4 }, { 3937, 10, -4 }, { -8278, 10, -4 }, { 18964, 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 "0006BA0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687855, 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 { 60951, 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 { "10165383 225 16842789263126612543", "10498660 4 15841832240216313601", "11578080 2 16588577587564492798", "11640471 11 17559935697831693935", "12202030 40 14419785443315770136", "12251169 10 18259981561465901487", "12363563 72 12685080519066030041", "12422481 6 17981011195562013650", "12633257 1 17969207958910528625", "12788726 201 17548685735622976102", "12892183 10 17894629309385662889", "13583140 156 17604412059866704101", "14223421 5 18333735714962161165", "14251757 17 17700729248674913708", "14251764 38 18193550074455812813", "14341114 328 18115590490450400201", "14787075 74 17033600860194498519", "14955137 171 18334850585904606416", "15534591 1 18057323001265148702", "1601671 61 18340205168687668174", "16945 1 18188754094464965270", "18186145 218 15195014906533871268", "18981168 100 16774080695681423311", "19862831 5 11383840380519063909", "20600515 1 17322674072370538918", "20626108 58 8718560362812234296", "20715895 44 17976812091931265369", "20739085 24 17822004333462960868", "20775530 9 13120492492195703305", "21524375 3 18270678813045226958", "21731228 192 18339921635819956766", "21731516 1 12829490307580805831", "21756936 100 18122344855226700764", "21864079 5 18339637940282331396", "23557571 272 14547587293329266365", "23559900 14 18197794206460297055", "238 59 11239415168792533032", "2637199 183 18337121175889254460", "2748010 2 17617336665039062814", "2838139 119 15194415668950438930", "3797600 57 18266749162771785121", "38570 142 17534923063132660020", "392239 28 17467923312069036609", "49207404 50 18336840727393650025", "5104073 3 18263945258789027721", "5161694 15 12031795747074344705", "633830 44 18342462594412529116", "6442390 28 17701551820669336511", "7097593 13 18042111090227846851", "7364860 26 18270973335990229695", "7808743 9 18054794154655132632", "81228 2 17266083767809295934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41166, 10, -2 }, { 742, 10, -2 }, { 293, 10, -2 }, { 154, 10, -2 }, { 546, 10, -2 }, { 9, 10, -2 }, { -16, 10, -2 }, { 484, 10, -2 }, { -345, 10, -2 }, { -172, 10, -2 }, { 48, 10, -2 }, { -62, 10, -2 }, { -47, 10, -2 }, { -44, 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 { 910314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 5, 8, 10, 7, 2, 3, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.42", "11 -0.14", "12 0.08", "13 -0.14", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 -0.15", "22 0.08", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.45", "36 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.28", "9 0.42" } }, { 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 { 18, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 10 11 12 rings", "6 11 12 14 15 18 19 rings", "6 13 16 17 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 90 } } }