PC-Compounds ::= { { id { id cid 51198494 }, 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, 40, 41, 42 }, element { s, o, o, o, o, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 4, 7, 16, 17, 22, 15, 8, 15, 27, 10, 11, 9, 10, 12, 13, 24, 12, 25, 26, 28, 29, 30, 15, 17, 18, 31, 32, 33, 19, 20, 34, 21, 35, 21, 36, 37, 23, 38, 39, 40, 41, 42 }, order { double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 44328, 10, -4 }, { -27097, 10, -4 }, { 57144, 10, -4 }, { 38449, 10, -4 }, { -3952, 10, -4 }, { -4175, 10, -4 }, { 32566, 10, -4 }, { 9582, 10, -4 }, { 13783, 10, -4 }, { 18974, 10, -4 }, { 36768, 10, -4 }, { 27376, 10, -4 }, { 3947, 10, -4 }, { -24616, 10, -4 }, { -10099, 10, -4 }, { 46185, 10, -4 }, { -32638, 10, -4 }, { -3048, 10, -3 }, { -46525, 10, -4 }, { -44367, 10, -4 }, { -5239, 10, -3 }, { -29943, 10, -4 }, { -22822, 10, -4 }, { 16316, 10, -4 }, { 47298, 10, -4 }, { 30822, 10, -4 }, { -1052, 10, -3 }, { 8933, 10, -4 }, { -2014, 10, -4 }, { -2673, 10, -4 }, { 49821, 10, -4 }, { 53445, 10, -4 }, { 36534, 10, -4 }, { -24349, 10, -4 }, { -52959, 10, -4 }, { -48935, 10, -4 }, { -63204, 10, -4 }, { -2657, 10, -3 }, { -40699, 10, -4 }, { -24751, 10, -4 }, { -26104, 10, -4 }, { -12015, 10, -4 } }, y { { -11762, 10, -4 }, { 9024, 10, -4 }, { -9094, 10, -4 }, { -25054, 10, -4 }, { -19267, 10, -4 }, { 2433, 10, -4 }, { -29, 10, -3 }, { 5771, 10, -4 }, { 18044, 10, -4 }, { -3397, 10, -4 }, { 11983, 10, -4 }, { 2115, 10, -3 }, { 28057, 10, -4 }, { -10051, 10, -4 }, { -944, 10, -3 }, { -7717, 10, -4 }, { -816, 10, -4 }, { -20033, 10, -4 }, { -1562, 10, -4 }, { -20779, 10, -4 }, { -11544, 10, -4 }, { 22489, 10, -4 }, { 3186, 10, -3 }, { -12953, 10, -4 }, { 14632, 10, -4 }, { 30673, 10, -4 }, { 9512, 10, -4 }, { 36961, 10, -4 }, { 23813, 10, -4 }, { 31398, 10, -4 }, { 2539, 10, -4 }, { -14626, 10, -4 }, { -8855, 10, -4 }, { -27282, 10, -4 }, { 5416, 10, -4 }, { -28554, 10, -4 }, { -12153, 10, -4 }, { 24305, 10, -4 }, { 24479, 10, -4 }, { 42302, 10, -4 }, { 30123, 10, -4 }, { 301, 10, -2 } }, z { { -4673, 10, -4 }, { -12789, 10, -4 }, { 1713, 10, -4 }, { -3808, 10, -4 }, { -3862, 10, -4 }, { 5064, 10, -4 }, { 1236, 10, -4 }, { 5559, 10, -4 }, { 10684, 10, -4 }, { 834, 10, -4 }, { 6363, 10, -4 }, { 11087, 10, -4 }, { 15812, 10, -4 }, { 1543, 10, -4 }, { 565, 10, -4 }, { -21894, 10, -4 }, { -5158, 10, -4 }, { 9324, 10, -4 }, { -408, 10, -3 }, { 10402, 10, -4 }, { 37, 10, -2 }, { -9051, 10, -4 }, { -18571, 10, -4 }, { -3404, 10, -4 }, { 671, 10, -3 }, { 15031, 10, -4 }, { 865, 10, -3 }, { 19799, 10, -4 }, { 23958, 10, -4 }, { 7762, 10, -4 }, { -22765, 10, -4 }, { -26234, 10, -4 }, { -26867, 10, -4 }, { 14619, 10, -4 }, { -9362, 10, -4 }, { 16456, 10, -4 }, { 4508, 10, -4 }, { 1214, 10, -4 }, { -9607, 10, -4 }, { -15959, 10, -4 }, { -28872, 10, -4 }, { -18335, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D3A1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691413, 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 { 3554, 10, -2 } }, { 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 18186798106461056923", "10369192 42 17979630462276863228", "11370993 144 18343868844473554185", "11578080 2 15145144469988047807", "12236239 1 15068615011709524203", "12403259 226 18411414055385684667", "12422481 6 16055775147807571093", "12553582 1 17988650675192099830", "12596602 18 15575007203235874527", "12623949 98 17840324533359516711", "13134695 92 17489862778190693816", "13402501 40 18411978053363925717", "14251757 17 18339636755118751440", "14866123 147 17696202404420714706", "15081414 286 18059015102790618056", "15961568 22 17751076027840020220", "17349148 13 16774085080531802639", "17844677 252 18409736178845271057", "20645477 70 17989490744882676406", "20693207 138 18410854360627564412", "21033650 10 17679323892065255974", "221357 26 18413100654614598213", "221490 88 18412823590696265000", "22182313 1 18341878706594039160", "2297311 6 18113343033180940679", "23175994 123 18202569483837508089", "23557571 272 18113892810116321765", "23559900 14 18260824934160558085", "2838139 119 16773804646113519865", "3004659 81 18187368680387915442", "3298306 158 18411134693233093455", "350125 39 18409451341426047801", "46194498 28 18262238932116323468", "5281201 14 18411417336551139084", "5283173 99 18335694989218080848", "59755656 215 18334289830426609799", "6049 1 18410004472672988241", "621550 5 18337400438799811985", "8863177 126 18193568980226668851", "9709674 26 18195525028555038227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 1125, 10, -2 }, { 311, 10, -2 }, { 147, 10, -2 }, { 221, 10, -2 }, { 177, 10, -2 }, { -5, 10, -1 }, { -599, 10, -2 }, { -162, 10, -2 }, { -85, 10, -2 }, { -7, 10, -2 }, { 41, 10, -2 }, { 8, 10, -1 }, { 301, 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 { 936173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 28, 49, 42, 10, 40, 31, 30, 18, 2, 17, 21, 36, 39, 46, 9, 26, 41, 11, 3, 47, 24, 29, 5, 51, 43, 19, 16, 20, 8, 48, 14, 25, 38, 4, 23, 33, 15, 37, 7, 6, 50, 35, 12, 44, 34, 27, 32, 22, 13 } } } } }, 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 1.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.09", "15 0.54", "16 0.11", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "5 -0.57", "6 -0.55", "7 -0.01", "8 0.12", "9 -0.14" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 14 17 18 19 20 21 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 } } }