PC-Compound ::= { id { id cid 4126080 }, 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 }, element { s, s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 11, 18, 21, 17, 6, 9, 11, 11, 17, 7, 8, 10, 12, 14, 15, 22, 23, 13, 16, 13, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 18, 19, 20, 35, 21, 36, 37 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 656, 10, -4 }, { 44453, 10, -4 }, { 263, 10, -2 }, { -10155, 10, -4 }, { 13397, 10, -4 }, { -20424, 10, -4 }, { -16459, 10, -4 }, { -33546, 10, -4 }, { -1222, 10, -3 }, { -25162, 10, -4 }, { 1949, 10, -4 }, { -42437, 10, -4 }, { -38272, 10, -4 }, { -39095, 10, -4 }, { 598, 10, -4 }, { -20895, 10, -4 }, { 23691, 10, -4 }, { 31437, 10, -4 }, { 29385, 10, -4 }, { 39001, 10, -4 }, { 47799, 10, -4 }, { -14911, 10, -4 }, { -19767, 10, -4 }, { -52748, 10, -4 }, { -45437, 10, -4 }, { -34113, 10, -4 }, { -49664, 10, -4 }, { -38992, 10, -4 }, { 3803, 10, -4 }, { 8679, 10, -4 }, { -132, 10, -3 }, { -2909, 10, -3 }, { -1277, 10, -3 }, { -17569, 10, -4 }, { 21637, 10, -4 }, { 39448, 10, -4 }, { 56032, 10, -4 } }, y { { 10429, 10, -4 }, { 10994, 10, -4 }, { -1686, 10, -4 }, { -12622, 10, -4 }, { -12679, 10, -4 }, { -3125, 10, -4 }, { 10014, 10, -4 }, { -5401, 10, -4 }, { -2674, 10, -3 }, { 20783, 10, -4 }, { -7275, 10, -4 }, { 5368, 10, -4 }, { 18367, 10, -4 }, { -18781, 10, -4 }, { -34462, 10, -4 }, { 3468, 10, -3 }, { -4468, 10, -4 }, { 734, 10, -4 }, { -173, 10, -3 }, { 5151, 10, -4 }, { 1245, 10, -3 }, { -28353, 10, -4 }, { -3095, 10, -3 }, { 3889, 10, -4 }, { 26505, 10, -4 }, { -23005, 10, -4 }, { -18035, 10, -4 }, { -25619, 10, -4 }, { -34171, 10, -4 }, { -31577, 10, -4 }, { -45058, 10, -4 }, { 41843, 10, -4 }, { 3787, 10, -3 }, { 35328, 10, -4 }, { -8036, 10, -4 }, { 4759, 10, -4 }, { 18566, 10, -4 } }, z { { -7411, 10, -4 }, { -3637, 10, -4 }, { -23348, 10, -4 }, { -909, 10, -4 }, { -7539, 10, -4 }, { 562, 10, -4 }, { -2527, 10, -4 }, { 4604, 10, -4 }, { 1814, 10, -4 }, { -1685, 10, -4 }, { -5122, 10, -4 }, { 5496, 10, -4 }, { 2372, 10, -4 }, { 8198, 10, -4 }, { -647, 10, -4 }, { -4964, 10, -4 }, { -11671, 10, -4 }, { -284, 10, -4 }, { 12827, 10, -4 }, { 20778, 10, -4 }, { 13093, 10, -4 }, { 12281, 10, -4 }, { -4872, 10, -4 }, { 8628, 10, -4 }, { 3174, 10, -4 }, { 16949, 10, -4 }, { 11072, 10, -4 }, { -315, 10, -4 }, { -11111, 10, -4 }, { 6152, 10, -4 }, { 1487, 10, -4 }, { -3723, 10, -4 }, { 1648, 10, -4 }, { -15375, 10, -4 }, { 16991, 10, -4 }, { 31584, 10, -4 }, { 16502, 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 "003EF58000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 723852, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25435, 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 { "10319926 262 18411691072619060658", "10498660 4 18410299073127816837", "10646746 165 18339927017535362892", "11132069 177 18334019358997628525", "11595378 159 18040714766474480744", "11725454 13 17846486037528012350", "12173636 292 18338230475293901941", "12236239 1 17530968020832351436", "12403259 415 18272942600144108214", "12553582 1 18191323747913337583", "12596602 18 17386006221414060720", "12633257 1 18340756144024290488", "12788726 201 17463152457991675634", "12892183 10 18260254257793119330", "13140716 1 17976265951914857619", "13402501 40 18130784585758110824", "13965767 371 17680142971966599860", "14081887 123 18410855439038616265", "14178342 30 18261959531397378053", "14341114 328 17967531294284232360", "14420673 8 17973996255474123658", "14787075 74 17988352767374855593", "16945 1 18263375707080319157", "1813 80 16515961455396202890", "18186145 218 18059306343942132397", "18915476 22 17060350604040901422", "19862831 5 12751238120977247960", "200 152 15140672605108921200", "20510252 161 18341901783315897585", "21033648 29 18131064939795537712", "22149856 69 18120115901029976129", "23402539 116 18269264824276255671", "23419403 2 16979512512065188663", "23557571 272 18271820067417792390", "23559900 14 18340217271546500958", "2748010 2 18119825607646155719", "341906 21 18335138683003930156", "350125 39 18193004707322495471", "394222 165 17097805549155928628", "4072396 5 17968091998117060795", "474 4 15913035573743480720", "495365 180 17914605069034840647", "5104073 3 18193004725293188497", "5265222 85 18339378443782247334", "58807428 26 18335706005413225355", "633830 44 17702667631602704133", "6442390 28 18343304786091730470", "7097593 13 17678442083465486202", "7364860 26 17907861699871599103", "7808743 9 18339362002220020112", "84936 182 17838616656429543321", "90316 7 17458622263915927549", "9981440 41 18334852767426428075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42404, 10, -2 }, { 892, 10, -2 }, { 312, 10, -2 }, { 139, 10, -2 }, { 442, 10, -2 }, { 59, 10, -2 }, { -1, 10, -2 }, { -347, 10, -2 }, { -332, 10, -2 }, { -296, 10, -2 }, { 21, 10, -2 }, { 187, 10, -2 }, { -6, 10, -2 }, { 88, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 897615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2406, 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 { 1, 14, 3, 17, 5, 13, 4, 7, 2, 11, 9, 12, 20, 16, 19, 18, 10, 8, 6, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.24", "10 -0.14", "11 0.64", "12 -0.15", "13 -0.15", "14 0.14", "16 0.14", "17 0.87", "18 -0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "24 0.15", "25 0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "4 -0.52", "5 -0.66", "6 0.1", "7 0.1", "8 -0.14", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 3 acceptor", "1 5 donor", "5 1 4 6 7 11 rings", "5 2 18 19 20 21 rings", "6 6 7 8 10 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 1 } }