# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JE2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C0 C 8.11200 -0.47700 -0.73700 1.000 C1 C 7.24800 -0.70900 -1.79100 1.000 C2 C 5.88500 -0.60200 -1.60700 1.000 C3 C 5.37500 -0.26000 -0.35400 1.000 C4 C 6.24800 -0.03100 0.71000 1.000 C5 C 7.61500 -0.13600 0.51300 1.000 C6 C 5.70600 0.33400 2.06800 1.000 C7 C 3.91500 -0.14400 -0.15300 1.000 O8 O 8.46900 0.09100 1.54600 1.000 O9 O 3.47700 0.26300 0.90500 1.000 C10 C -0.57800 -1.32200 -1.58500 1.000 N11 N 3.06900 -0.48900 -1.14400 1.000 O12 O -1.35400 -0.92000 -2.42700 1.000 C13 C 0.90000 -1.35200 -1.87500 1.000 C14 C 1.79100 2.00500 -0.26700 1.000 C15 C 1.17600 1.05500 -1.26100 1.000 C16 C 2.92100 3.74800 1.55700 1.000 C17 C 1.62200 -0.37400 -0.94500 1.000 O18 O 1.12600 -0.97100 -3.23400 1.000 C19 C 3.02200 2.57800 -0.52900 1.000 C20 C 1.12300 2.30800 0.90500 1.000 C21 C 3.58600 3.44900 0.38300 1.000 C22 C 1.69000 3.17600 1.81900 1.000 C23 C -2.96100 -0.31500 -0.13300 1.000 N24 N -1.03900 -1.74300 -0.39000 1.000 O25 O -2.17900 0.61100 -0.10600 1.000 C26 C -2.45400 -1.73200 -0.05200 1.000 C27 C -2.74600 -2.28900 1.36000 1.000 C28 C -0.14400 -2.24100 0.67200 1.000 C29 C -4.01900 -3.13700 1.36900 1.000 C30 C -2.83700 -1.15600 2.38400 1.000 S31 S -1.25500 -3.33000 1.65700 1.000 N32 N -4.28400 -0.07800 -0.23500 1.000 C33 C -4.77700 1.30000 -0.31300 1.000 C34 C -6.28000 1.29000 -0.42000 1.000 C35 C -7.05200 1.11500 0.71200 1.000 C36 C -8.43100 1.10600 0.61400 1.000 C37 C -9.03800 1.27300 -0.61700 1.000 C38 C -8.26500 1.44900 -1.75000 1.000 C39 C -6.88600 1.46200 -1.65100 1.000 C40 C -6.39100 0.93300 2.05500 1.000 H41 H 9.17900 -0.56200 -0.88700 1.000 H42 H 7.64100 -0.97500 -2.76100 1.000 H43 H 5.21200 -0.78400 -2.43300 1.000 H44 H 5.50100 1.40400 2.10200 1.000 H45 H 4.78400 -0.21800 2.25100 1.000 H46 H 6.43900 0.07900 2.83200 1.000 H47 H 8.75400 1.01200 1.62500 1.000 H48 H 3.41800 -0.81400 -1.98900 1.000 H49 H 1.28300 -2.35900 -1.71100 1.000 H50 H 1.49900 1.32200 -2.26700 1.000 H51 H 0.08900 1.11800 -1.20000 1.000 H52 H 3.36200 4.42900 2.27000 1.000 H53 H 1.37700 -0.61100 0.09000 1.000 H54 H 0.81000 -0.08400 -3.45200 1.000 H55 H 3.54200 2.34400 -1.44600 1.000 H56 H 0.16000 1.86300 1.10700 1.000 H57 H 4.54800 3.89700 0.17900 1.000 H58 H 1.17000 3.40900 2.73600 1.000 H59 H -2.99300 -2.33600 -0.78200 1.000 H60 H 0.68000 -2.81400 0.24700 1.000 H61 H 0.23000 -1.41800 1.28100 1.000 H62 H -4.13600 -3.60700 2.34500 1.000 H63 H -4.88100 -2.50100 1.16600 1.000 H64 H -3.94700 -3.90800 0.60100 1.000 H65 H -1.93900 -0.54000 2.32700 1.000 H66 H -3.71200 -0.54200 2.17000 1.000 H67 H -2.92600 -1.57700 3.38600 1.000 H68 H -4.91000 -0.81900 -0.25600 1.000 H69 H -4.48000 1.84400 0.58300 1.000 H70 H -4.35300 1.78800 -1.19100 1.000 H71 H -9.03500 0.96900 1.49900 1.000 H72 H -10.11500 1.26500 -0.69300 1.000 H73 H -8.73900 1.57900 -2.71100 1.000 H74 H -6.28300 1.60300 -2.53500 1.000 H75 H -6.24800 1.90700 2.52400 1.000 H76 H -7.02300 0.31300 2.69000 1.000 H77 H -5.42400 0.44900 1.92000 1.000