PC-Compounds ::= { { id { id cid 5384303 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 9, 20, 5, 8, 9, 14, 23, 7, 8, 10, 9, 11, 12, 21, 13, 22, 13, 24, 25, 15, 26, 16, 17, 18, 27, 19, 28, 20, 29, 20, 30 }, order { double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 13484, 10, -4 }, { 13522, 10, -4 }, { -66651, 10, -4 }, { 9715, 10, -4 }, { -3642, 10, -4 }, { 30617, 10, -4 }, { 30626, 10, -4 }, { 16908, 10, -4 }, { 16925, 10, -4 }, { 42132, 10, -4 }, { 42152, 10, -4 }, { 53922, 10, -4 }, { 53932, 10, -4 }, { -12784, 10, -4 }, { -26101, 10, -4 }, { -34359, 10, -4 }, { -32453, 10, -4 }, { -47727, 10, -4 }, { -45795, 10, -4 }, { -54423, 10, -4 }, { 42141, 10, -4 }, { 42175, 10, -4 }, { -6505, 10, -4 }, { 63241, 10, -4 }, { 63259, 10, -4 }, { -8084, 10, -4 }, { -29585, 10, -4 }, { -26536, 10, -4 }, { -53973, 10, -4 }, { -50634, 10, -4 } }, y { { -23213, 10, -4 }, { 2324, 10, -3 }, { -4, 10, -4 }, { 17, 10, -4 }, { 31, 10, -4 }, { -6972, 10, -4 }, { 6967, 10, -4 }, { -11568, 10, -4 }, { 11588, 10, -4 }, { -14272, 10, -4 }, { 14248, 10, -4 }, { -7075, 10, -4 }, { 703, 10, -3 }, { 6, 10, -4 }, { 1, 10, -4 }, { -27, 10, -4 }, { 17, 10, -4 }, { -29, 10, -4 }, { 17, 10, -4 }, { -2, 10, -4 }, { -25107, 10, -4 }, { 25084, 10, -4 }, { 46, 10, -4 }, { -1241, 10, -3 }, { 12349, 10, -4 }, { -1, 10, -3 }, { -47, 10, -4 }, { 31, 10, -4 }, { -5, 10, -3 }, { 3, 10, -3 } }, z { { -3416, 10, -4 }, { -3376, 10, -4 }, { -55, 10, -3 }, { -4073, 10, -4 }, { -652, 10, -3 }, { -267, 10, -4 }, { -251, 10, -4 }, { -2771, 10, -4 }, { -275, 10, -3 }, { 1818, 10, -4 }, { 1848, 10, -4 }, { 397, 10, -3 }, { 3983, 10, -4 }, { 3549, 10, -4 }, { 2536, 10, -4 }, { 14509, 10, -4 }, { -10549, 10, -4 }, { 13669, 10, -4 }, { -1174, 10, -3 }, { 381, 10, -4 }, { 1807, 10, -4 }, { 1859, 10, -4 }, { -16222, 10, -4 }, { 566, 10, -3 }, { 5682, 10, -4 }, { 13359, 10, -4 }, { 2426, 10, -3 }, { -19631, 10, -4 }, { 22525, 10, -4 }, { -21437, 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 "0052286F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564192, 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 { 35617, 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 17895186758203571656", "10688039 33 18040714740594368964", "11545043 162 16805612499086152769", "11796584 16 16225769614217836098", "12107183 9 17125097351712916387", "12236239 1 17775845718046187311", "12596602 18 17703504484494794443", "12916748 109 14692574312184044042", "13167372 99 18272375218106691441", "13533116 47 18130787824295255418", "13631057 29 17916011555578355359", "14341114 176 18333456447218968881", "14386348 63 17748828505675701427", "15475509 35 16660904605950613616", "15788980 27 17821447975714327535", "16988056 13 14100695890319921577", "17844677 252 16660648453141185157", "19489759 90 16515683338846105633", "200 152 18271803515020093197", "20279233 1 17894355466824183019", "20511986 3 17774709888570686201", "20645477 70 18336262353817503910", "21033648 29 18041825286193341365", "21033650 10 16342048470513231056", "21065198 48 17774728554345586899", "21267235 1 18410575038436745222", "21641784 216 18042141894319344068", "22224240 67 18342731945218782866", "2297311 6 16225768497932442525", "23402539 116 17775281664645022853", "23557571 272 16950842501193602239", "23559900 14 16515972561690857925", "239999 70 17603307051271542058", "26918003 58 18261115183892617793", "300161 21 17560797719538054701", "33824 294 18335136462838277450", "3411729 13 15720534220677673044", "34797466 226 14548738455980763784", "3545911 37 18412263956304244935", "42630746 31 18272373057817126246", "465052 167 18114180813991935746", "474 4 18342741861554353705", "5104073 3 18263916645136847680", "542803 24 17489871539976165849", "59755656 215 16371002984360795691", "602551 16 16153715365737839922", "67856867 119 17774432918920106961", "7495541 125 16805611394862650780" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38402, 10, -2 }, { 1439, 10, -2 }, { 147, 10, -2 }, { 101, 10, -2 }, { 95, 10, -1 }, { 0, 10, 0 }, { -14, 10, -2 }, { -1, 10, -2 }, { -184, 10, -2 }, { -214, 10, -2 }, { 14, 10, -2 }, { 129, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 852362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 205, 10, 0 } } } } }, 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, 7, 3, 10, 11, 8, 2, 9, 4, 5, 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 { "29", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.05", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.57", "20 0.54", "21 0.15", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.1", "5 -0.52", "6 0.09", "7 0.09", "8 0.54", "9 0.54" } }, { 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 { 22, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 8 9 rings", "6 15 16 17 18 19 20 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 20, 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 3 } } }