PC-Compounds ::= { { id { id cid 56074566 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 23, 19, 24, 15, 19, 8, 8, 9, 15, 25, 20, 10, 11, 12, 19, 16, 26, 14, 27, 15, 17, 18, 16, 28, 21, 29, 22, 30, 21, 22, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -59168, 10, -4 }, { -28347, 10, -4 }, { 3174, 10, -4 }, { -909, 10, -3 }, { 68673, 10, -4 }, { 62966, 10, -4 }, { -3717, 10, -4 }, { 60002, 10, -4 }, { -17842, 10, -4 }, { -25881, 10, -4 }, { -2369, 10, -3 }, { -39769, 10, -4 }, { 19717, 10, -4 }, { -45616, 10, -4 }, { 5799, 10, -4 }, { -37577, 10, -4 }, { 29531, 10, -4 }, { 2325, 10, -3 }, { -20085, 10, -4 }, { 46412, 10, -4 }, { 42879, 10, -4 }, { 36598, 10, -4 }, { -64475, 10, -4 }, { -23743, 10, -4 }, { -299, 10, -4 }, { -18214, 10, -4 }, { -46275, 10, -4 }, { -41471, 10, -4 }, { 26989, 10, -4 }, { 16042, 10, -4 }, { 50254, 10, -4 }, { 39, 10, -1 }, { -61511, 10, -4 }, { -61921, 10, -4 }, { -75385, 10, -4 }, { -31349, 10, -4 }, { -22359, 10, -4 }, { -14412, 10, -4 } }, y { { -7804, 10, -4 }, { 30256, 10, -4 }, { -25229, 10, -4 }, { 22969, 10, -4 }, { -4804, 10, -4 }, { 14799, 10, -4 }, { -2887, 10, -4 }, { 3241, 10, -4 }, { -3959, 10, -4 }, { 7348, 10, -4 }, { -16557, 10, -4 }, { 6057, 10, -4 }, { -8927, 10, -4 }, { -6542, 10, -4 }, { -1313, 10, -3 }, { -1785, 10, -3 }, { -17699, 10, -4 }, { 3877, 10, -4 }, { 20653, 10, -4 }, { -864, 10, -4 }, { -13668, 10, -4 }, { 7908, 10, -4 }, { -2098, 10, -3 }, { 43791, 10, -4 }, { 6572, 10, -4 }, { -25786, 10, -4 }, { 14679, 10, -4 }, { -27919, 10, -4 }, { -277, 10, -2 }, { 10916, 10, -4 }, { -20761, 10, -4 }, { 17923, 10, -4 }, { -27392, 10, -4 }, { -25371, 10, -4 }, { -20119, 10, -4 }, { 50232, 10, -4 }, { 4672, 10, -3 }, { 44919, 10, -4 } }, z { { -41, 10, -3 }, { 2405, 10, -4 }, { 2264, 10, -4 }, { -7888, 10, -4 }, { -4325, 10, -4 }, { 3739, 10, -4 }, { 257, 10, -4 }, { -138, 10, -4 }, { 76, 10, -4 }, { -1364, 10, -4 }, { 1357, 10, -4 }, { -1527, 10, -4 }, { 931, 10, -4 }, { -248, 10, -4 }, { 1299, 10, -4 }, { 1194, 10, -4 }, { -3686, 10, -4 }, { 5191, 10, -4 }, { -2732, 10, -4 }, { 222, 10, -4 }, { -404, 10, -3 }, { 4837, 10, -4 }, { 942, 10, -4 }, { 1646, 10, -4 }, { -1062, 10, -4 }, { 2574, 10, -4 }, { -2785, 10, -4 }, { 2248, 10, -4 }, { -7101, 10, -4 }, { 9243, 10, -4 }, { -7708, 10, -4 }, { 8316, 10, -4 }, { -7429, 10, -4 }, { 10646, 10, -4 }, { 598, 10, -4 }, { 6134, 10, -4 }, { -8804, 10, -4 }, { 7245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357A14600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923809, 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 { 45755, 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 { "10 15 18337382864421053328", "10050765 1 18194402186659609306", "10411042 1 18194120948708050635", "10498660 4 18261668164831565949", "10595046 47 18335139770126320306", "10670039 82 18261969461894686076", "11578080 2 14906803094180619441", "11646440 116 18262529186259173979", "12107183 9 17613991894563891986", "12166972 35 17603585265666514012", "12236239 1 17385718088937354186", "12390115 104 18199198295008176880", "12403259 415 18060127748475448688", "12516196 113 18410292553884399979", "12596602 18 17240478130820841610", "12788726 201 18334287652777652731", "12916748 109 18410856560225540442", "13073987 5 18336823096780058586", "13383665 225 18266202576617927412", "13402501 40 18412824720040119994", "15196674 1 18338797797840281516", "15537594 2 12895356573133329804", "15961568 22 18335143124543667604", "16087824 20 18338234870385615885", "17492 89 18266456503574615683", "17844677 252 18339931415972355070", "18336668 15 18040435533950532861", "18608769 82 18342173414306771570", "19611394 137 17971203761879216563", "20238998 120 18341328977235945473", "20286276 3 18051698741749915535", "21236236 1 18411700950300146321", "21267235 1 18336551607459918539", "21279426 13 18127132975304947174", "21304253 13 18343587369855838473", "21315763 129 18411699860159031956", "21315764 268 18335413578750178340", "22122407 14 15285651970812033318", "221357 26 18343863320881646200", "2297311 6 18411705391443796143", "23352939 185 18201723981044762585", "23402539 116 18338793519657761758", "23557571 272 18411985749560172413", "23558518 356 18117568323264559315", "23559900 14 18411129264636537089", "2747138 104 18334868258940746587", "283562 15 18335137554007494435", "335352 9 18409163334553225063", "34797466 226 17774730844048361476", "350125 39 18412545418269706624", "3545911 37 18412544331669432290", "4214541 1 18339360760536231896", "4325135 7 18343584065986712142", "46194498 28 17988934366397971620", "469060 322 16950283970988414213", "5104073 3 18268143172060076466", "54039377 194 17843674699099940559", "59755656 215 18408887339021581422", "7808743 9 18265894644653404248", "9996256 80 18412545384226498682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44873, 10, -2 }, { 1479, 10, -2 }, { 337, 10, -2 }, { 67, 10, -2 }, { 1139, 10, -2 }, { 403, 10, -2 }, { -1, 10, -2 }, { -351, 10, -2 }, { -18, 10, -2 }, { -41, 10, -1 }, { 6, 10, -2 }, { 11, 10, -2 }, { 4, 10, -2 }, { 54, 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 { 96378, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 12, 14, 9, 19, 16, 3, 7, 17, 13, 5, 6, 15, 11, 8, 4, 2, 18, 10 } } } } }, 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 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 0.09", "14 0.08", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.43", "20 0.13", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 13 17 18 20 21 22 rings", "6 9 10 11 12 14 16 rings" } } }, count { heavy-atom 24, 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 5 } } }