PC-Compounds ::= { { id { id cid 68758 }, 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 }, element { s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 16, 16, 17 }, aid2 { 15, 16, 11, 15, 14, 26, 14, 15, 17, 7, 8, 14, 18, 9, 10, 19, 20, 21, 12, 22, 13, 23, 12, 13, 24, 25, 17, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 14, below 18, parity any, 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 }, conformers { { x { { 47868, 10, -4 }, { 22585, 10, -4 }, { -49767, 10, -4 }, { -28618, 10, -4 }, { 26557, 10, -4 }, { -3262, 10, -3 }, { -1803, 10, -3 }, { -41623, 10, -4 }, { -10316, 10, -4 }, { -12096, 10, -4 }, { 9268, 10, -4 }, { 3332, 10, -4 }, { 1553, 10, -4 }, { -36495, 10, -4 }, { 3125, 10, -3 }, { 4976, 10, -3 }, { 37392, 10, -4 }, { -35261, 10, -4 }, { -38917, 10, -4 }, { -40745, 10, -4 }, { -52171, 10, -4 }, { -14777, 10, -4 }, { -17933, 10, -4 }, { 9278, 10, -4 }, { 6108, 10, -4 }, { -52046, 10, -4 }, { 59493, 10, -4 }, { 35709, 10, -4 } }, y { { 4564, 10, -4 }, { 12962, 10, -4 }, { -138, 10, -2 }, { -19883, 10, -4 }, { -9359, 10, -4 }, { 3121, 10, -4 }, { 5719, 10, -4 }, { 12552, 10, -4 }, { 9395, 10, -4 }, { 4476, 10, -4 }, { 10585, 10, -4 }, { 11829, 10, -4 }, { 6908, 10, -4 }, { -11326, 10, -4 }, { 2276, 10, -4 }, { -12149, 10, -4 }, { -17871, 10, -4 }, { 4451, 10, -4 }, { 23019, 10, -4 }, { 1061, 10, -3 }, { 11344, 10, -4 }, { 10414, 10, -4 }, { 1636, 10, -4 }, { 147, 10, -2 }, { 5933, 10, -4 }, { -23074, 10, -4 }, { -16836, 10, -4 }, { -28305, 10, -4 } }, z { { -2671, 10, -4 }, { -2535, 10, -4 }, { 1924, 10, -4 }, { -3492, 10, -4 }, { 1827, 10, -4 }, { 3679, 10, -4 }, { 2035, 10, -4 }, { -4562, 10, -4 }, { 1306, 10, -3 }, { -10528, 10, -4 }, { -104, 10, -3 }, { 11522, 10, -4 }, { -12066, 10, -4 }, { 327, 10, -4 }, { -954, 10, -4 }, { 679, 10, -4 }, { 2796, 10, -4 }, { 14261, 10, -4 }, { -2784, 10, -4 }, { -1531, 10, -3 }, { -1862, 10, -4 }, { 22917, 10, -4 }, { -19243, 10, -4 }, { 20153, 10, -4 }, { -21884, 10, -4 }, { -316, 10, -4 }, { 933, 10, -4 }, { 5101, 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 "00010C9600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 411537, 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 { 30505, 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 { "10366900 7 16988839458454718210", "10465860 250 17989487415998282945", "106641 1 15840981290745704659", "11046707 91 18411418414524373403", "11769659 78 18411135857157816905", "11796584 16 18413108342611540719", "11806522 49 18408887343468905856", "12236239 1 18201725037907527068", "124424 183 17989201538933392213", "12633257 1 17345489252591115555", "12670546 177 14707218763394378643", "13167823 11 18408886243450862798", "13288520 33 18409451388396245103", "13583140 156 18130774694327069377", "13675066 3 17703785899415822388", "13760787 19 18411423916250996132", "14252887 29 17346888836292698052", "14911166 2 15285357348993214845", "15196674 1 18409166597641861594", "15209294 21 12895081708153459179", "15375462 189 18131343133659586454", "15848702 151 18040715891581800373", "16945 1 16128382601044816973", "17834072 33 18408890663426060116", "18186145 218 14779555607494547692", "19141452 34 18334013865634217261", "193927 3 18338812168421487578", "19784866 240 18409737227086206262", "200 152 18410012135010429024", "20281475 54 18335985289967138116", "20374829 77 17967809410374490418", "20645477 70 18261393317495730006", "21250096 35 18343863311980481888", "221490 88 18191311674242894874", "22485316 2 18335420149506477860", "22646028 28 18341613690074035058", "22854114 59 13470683733196120608", "23402539 116 16515399643144657860", "23559900 14 18341324565523641968", "26918003 58 18272083860267346296", "2871803 45 17894908521093976026", "3004659 81 18261110738818042802", "3268164 11 16153700999135570830", "33382 64 18336272331226908531", "4072396 5 17203613649251693677", "4214541 1 18408885109811884661", "465052 167 18059299871801275791", "4921388 177 16660655093360974523", "4990 188 17022620887965974041", "5104073 3 18413389834467272056", "559249 180 18336261241615984139", "633830 44 16515407369463983525", "76465 3 17916295207981678287", "83771 10 18334575741661276108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33111, 10, -2 }, { 1031, 10, -2 }, { 173, 10, -2 }, { 1, 10, 0 }, { 275, 10, -2 }, { 72, 10, -2 }, { -5, 10, -2 }, { 426, 10, -2 }, { 27, 10, -2 }, { -35, 10, -2 }, { -7, 10, -2 }, { -21, 10, -2 }, { -29, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 695771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1883, 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 { 2, 77, 44, 4, 78, 58, 9, 46, 60, 32, 59, 80, 79, 21, 55, 39, 69, 14, 74, 65, 11, 30, 53, 26, 41, 70, 40, 24, 43, 47, 51, 56, 33, 62, 34, 13, 63, 38, 54, 12, 81, 71, 25, 61, 76, 23, 67, 17, 1, 27, 18, 28, 37, 48, 75, 73, 49, 3, 19, 36, 35, 68, 20, 57, 5, 72, 42, 66, 45, 52, 8, 64, 29, 50, 15, 22, 7, 6, 10, 31, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.66", "15 0.44", "16 -0.11", "17 0.08", "2 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.5", "27 0.15", "28 0.15", "3 -0.65", "4 -0.57", "5 -0.57", "6 0.2", "7 -0.14", "9 -0.15" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 3 4 14 anion", "5 1 5 15 16 17 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }