PC-Compounds ::= { { id { id cid 946201 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 14, 8, 9, 16, 23, 7, 8, 24, 9, 11, 22, 12, 13, 11, 10, 14, 15, 22, 17, 25, 18, 26, 19, 20, 27, 17, 18, 28, 29, 21, 30, 21, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, triple, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 47248, 10, -4 }, { 5592, 10, -4 }, { -56903, 10, -4 }, { -12137, 10, -4 }, { 23602, 10, -4 }, { 1292, 10, -3 }, { -23823, 10, -4 }, { 1153, 10, -4 }, { 19079, 10, -4 }, { 26456, 10, -4 }, { 12112, 10, -4 }, { -35042, 10, -4 }, { -23165, 10, -4 }, { 39265, 10, -4 }, { 20408, 10, -4 }, { -45947, 10, -4 }, { -46271, 10, -4 }, { -34394, 10, -4 }, { 46027, 10, -4 }, { 2717, 10, -3 }, { 39979, 10, -4 }, { 12554, 10, -4 }, { -55884, 10, -4 }, { -15013, 10, -4 }, { -35353, 10, -4 }, { -14416, 10, -4 }, { 1048, 10, -3 }, { -55241, 10, -4 }, { -33481, 10, -4 }, { 56015, 10, -4 }, { 22475, 10, -4 }, { 45246, 10, -4 }, { -54316, 10, -4 }, { -65489, 10, -4 }, { -48252, 10, -4 } }, y { { 4152, 10, -4 }, { 2138, 10, -4 }, { -15573, 10, -4 }, { 17188, 10, -4 }, { 15726, 10, -4 }, { 49078, 10, -4 }, { 8635, 10, -4 }, { 15, 10, -1 }, { 3492, 10, -4 }, { -8942, 10, -4 }, { 23212, 10, -4 }, { 13575, 10, -4 }, { -4036, 10, -4 }, { -9701, 10, -4 }, { -20381, 10, -4 }, { -7556, 10, -4 }, { 5358, 10, -4 }, { -12253, 10, -4 }, { -21898, 10, -4 }, { -32578, 10, -4 }, { -33337, 10, -4 }, { 37358, 10, -4 }, { -28658, 10, -4 }, { 2695, 10, -3 }, { 2361, 10, -3 }, { -7838, 10, -4 }, { -20124, 10, -4 }, { 9071, 10, -4 }, { -22144, 10, -4 }, { -22669, 10, -4 }, { -41482, 10, -4 }, { -42834, 10, -4 }, { -28291, 10, -4 }, { -33644, 10, -4 }, { -34634, 10, -4 } }, z { { 11259, 10, -4 }, { -634, 10, -4 }, { 3077, 10, -4 }, { -836, 10, -4 }, { -2216, 10, -4 }, { -3838, 10, -4 }, { 181, 10, -4 }, { -1245, 10, -4 }, { -1274, 10, -4 }, { -811, 10, -4 }, { -2203, 10, -4 }, { 6399, 10, -4 }, { -5111, 10, -4 }, { 4657, 10, -4 }, { -6021, 10, -4 }, { 212, 10, -3 }, { 7383, 10, -4 }, { -4127, 10, -4 }, { 4914, 10, -4 }, { -5763, 10, -4 }, { -296, 10, -4 }, { -3098, 10, -4 }, { -2517, 10, -4 }, { -196, 10, -4 }, { 10531, 10, -4 }, { -10264, 10, -4 }, { -10449, 10, -4 }, { 12264, 10, -4 }, { -8483, 10, -4 }, { 9137, 10, -4 }, { -9841, 10, -4 }, { -103, 10, -4 }, { -13351, 10, -4 }, { -846, 10, -4 }, { 2583, 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 "000E701900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713691, 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 { 35522, 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 { "11963148 33 18265046947581314738", "12107183 9 18269005189635539401", "12363563 72 18262529078241341482", "12553582 1 18411420570719256220", "12596602 18 17275108353175995387", "12788726 201 17901110720288910250", "12892183 10 17989200417530047504", "13140716 1 17981318212023086136", "13533116 47 18336832013200665195", "138480 1 18410294717904378052", "13955234 65 18195531617272156353", "1454969 45 18337389439804960396", "14790565 3 18194684998162712676", "14863182 85 18409735075766676510", "15042514 8 18050008783444996420", "15196674 1 18339923723153320827", "15250474 111 18127971013371303391", "15352361 1 18338235968636363363", "15664445 248 18270137776727366716", "15927050 60 17619630620052139100", "16126227 98 17911787279476232104", "17492 89 18411139173500719699", "17857418 61 18342173393322642783", "17859628 70 18265901426585391351", "1813 80 17749677298397689412", "19141452 34 18196094339739828313", "19319366 153 17694220371861730173", "20645477 70 18189329237962174637", "20739085 24 18341614802570765686", "21197605 99 18196090164663053098", "2255824 54 18266182910047152364", "22950370 63 18337961077944465030", "229767 44 17838630959283030545", "23559900 14 18410846690522790537", "314194 84 18334868224465021843", "3421961 26 18411418422977229488", "4409770 3 17684366153290120965", "463206 1 18188498973386861003", "5104073 3 18200872872692019411", "56633871 153 18197508324831277395", "67856867 119 18268708492851671553", "6823239 73 17702686361976305302", "7097593 13 18343582958185524781", "7808743 9 9941507598882888758", "7970288 3 18336543794245195875", "9709674 26 18335145336309114059", "9981440 41 17689432006933171833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44852, 10, -2 }, { 1166, 10, -2 }, { 48, 10, -1 }, { 8, 10, -1 }, { 1047, 10, -2 }, { 325, 10, -2 }, { -8, 10, -2 }, { -1084, 10, -2 }, { -256, 10, -2 }, { -303, 10, -2 }, { 102, 10, -2 }, { -2, 10, -1 }, { -1, 10, -2 }, { -29, 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 { 974086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2458, 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, 22, 42, 72, 49, 11, 56, 12, 46, 70, 58, 55, 9, 21, 41, 63, 47, 10, 37, 48, 53, 14, 17, 13, 62, 5, 44, 50, 18, 15, 52, 39, 23, 34, 20, 3, 68, 36, 6, 67, 19, 59, 54, 24, 4, 45, 65, 35, 26, 31, 16, 64, 38, 1, 43, 27, 66, 61, 29, 57, 60, 7, 51, 28, 69, 71, 8, 25, 40, 30, 32, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.05", "11 0.25", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.54", "23 0.28", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.58", "5 -0.57", "6 -0.56", "7 0.1", "8 0.22", "9 0.43" } }, { 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 { 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 { "7", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 acceptor", "5 2 5 8 9 11 rings", "6 10 14 15 19 20 21 rings", "6 7 12 13 16 17 18 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 1 } } }