PC-Compounds ::= { { id { id cid 2295461 }, 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 { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 17, 18, 19, 19, 20, 21 }, aid2 { 13, 15, 18, 20, 17, 8, 8, 15, 17, 28, 16, 20, 10, 11, 22, 23, 12, 24, 25, 13, 26, 27, 13, 14, 15, 16, 18, 19, 21, 29, 21, 30 }, order { single, single, single, single, double, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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 { { 22684, 10, -4 }, { -26345, 10, -4 }, { -3412, 10, -4 }, { -59114, 10, -4 }, { -39725, 10, -4 }, { 23, 10, -3 }, { 13713, 10, -4 }, { -46459, 10, -4 }, { 58637, 10, -4 }, { 4893, 10, -3 }, { 51213, 10, -4 }, { 35735, 10, -4 }, { 3714, 10, -3 }, { 22216, 10, -4 }, { 13885, 10, -4 }, { 17534, 10, -4 }, { -7852, 10, -4 }, { -22399, 10, -4 }, { -325, 10, -2 }, { -39917, 10, -4 }, { -44196, 10, -4 }, { 68258, 10, -4 }, { 60647, 10, -4 }, { 51212, 10, -4 }, { 49594, 10, -4 }, { 53228, 10, -4 }, { 54175, 10, -4 }, { -4726, 10, -4 }, { -31909, 10, -4 }, { -54445, 10, -4 } }, y { { 16803, 10, -4 }, { -385, 10, -4 }, { 26103, 10, -4 }, { -12583, 10, -4 }, { -22868, 10, -4 }, { 296, 10, -3 }, { -3368, 10, -3 }, { -12143, 10, -4 }, { -225, 10, -4 }, { -11965, 10, -4 }, { 13013, 10, -4 }, { -5202, 10, -4 }, { 8402, 10, -4 }, { -9183, 10, -4 }, { 1895, 10, -4 }, { -22671, 10, -4 }, { 14663, 10, -4 }, { 12384, 10, -4 }, { 2123, 10, -3 }, { 19, 10, -3 }, { 13262, 10, -4 }, { -1142, 10, -4 }, { -332, 10, -4 }, { -16022, 10, -4 }, { -19949, 10, -4 }, { 20835, 10, -4 }, { 16466, 10, -4 }, { -5928, 10, -4 }, { 32018, 10, -4 }, { 1669, 10, -3 } }, z { { 619, 10, -4 }, { 59, 10, -4 }, { -36, 10, -4 }, { -471, 10, -4 }, { -7, 10, -4 }, { 559, 10, -4 }, { 27, 10, -3 }, { -231, 10, -4 }, { -3128, 10, -4 }, { 323, 10, -4 }, { 505, 10, -4 }, { 388, 10, -4 }, { 496, 10, -4 }, { 395, 10, -4 }, { 509, 10, -4 }, { 325, 10, -4 }, { 294, 10, -4 }, { 25, 10, -4 }, { -256, 10, -4 }, { -217, 10, -4 }, { -42, 10, -3 }, { 2007, 10, -4 }, { -13925, 10, -4 }, { 10235, 10, -4 }, { -7119, 10, -4 }, { -6863, 10, -4 }, { 10463, 10, -4 }, { 625, 10, -4 }, { -34, 10, -3 }, { -654, 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 "002306A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527157, 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 { 51019, 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 { "10616163 171 18412263922087184735", "108634 29 18336559286661425450", "11488393 25 17344647945633557838", "11578080 2 17025424492213794574", "11806522 49 18408605855412341780", "12107183 9 17476081224501417409", "12596602 18 17203612618338113467", "12788726 201 17058369163897565713", "12839892 36 18265879307773355978", "13167823 11 18410853248378324900", "13402501 40 18336267941770520219", "13631057 29 18343017826599830395", "13862211 1 18408321073600658346", "13911882 115 18131080324384482446", "14528608 73 18408045117588689196", "14617045 38 18411705391881931819", "15196674 1 18410855443206872400", "15352361 1 18410574007074719497", "17349148 13 17967256381816907736", "17492 89 18266739078125984762", "17844677 252 18413396436048802720", "18681886 176 18409165537391640072", "19591789 44 18340203085185119166", "200 152 18272087184224218177", "20028762 73 18272086106778693110", "20261772 1 17988638631438968886", "20645477 70 18263925449887998826", "21054139 6 18408882953796369862", "21267235 1 18411144648929465637", "21421861 104 17826794729130140824", "21618674 54 18337107848215247189", "21673915 165 18411136943700348214", "21709351 56 18187362125523595084", "221490 88 18336833107536435688", "22393880 68 18338238137773877950", "23402539 116 18259700082162718020", "23559900 14 18052249601317111930", "239999 70 18272937085939038918", "2871803 45 18408599271106008259", "33824 294 18337390444547713322", "3545911 37 18410293567169738189", "4073 2 18187372033817656226", "4214541 1 18410855434754458121", "4325135 7 18334297591068419604", "474229 33 18410292532129878218", "5104073 3 18342453708209629040", "5486654 2 18410859901583249500", "59755656 215 18408603647662105767", "7495541 125 17988638623334441360", "77779 3 18411700950331898720", "9709674 26 18335990774477124307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3976, 10, -1 }, { 1285, 10, -2 }, { 28, 10, -1 }, { 6, 10, -1 }, { 335, 10, -2 }, { 137, 10, -2 }, { 0, 10, 0 }, { 183, 10, -2 }, { -5, 10, -1 }, { 81, 10, -2 }, { 3, 10, -2 }, { -12, 10, -2 }, { -3, 10, -2 }, { 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 { 860791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 7, 3, 8, 5, 2 } } } } }, 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 0.18", "11 0.18", "12 -0.18", "13 -0.14", "14 0.02", "15 0.1", "16 0.54", "17 0.71", "18 0.05", "19 -0.15", "2 -0.28", "20 0.22", "21 -0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.56", "8 0.96" } }, { 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 { 46, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 12 13 14 15 rings", "5 2 18 19 20 21 rings", "5 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }