# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '9EJ' 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 5.64100 0.66500 1.48400 1.000 N1 N 6.28800 -1.05600 -0.13300 1.000 C2 C 7.85500 -0.47900 1.65800 1.000 C3 C 6.77500 -2.42900 -0.32500 1.000 C4 C 6.60100 -0.34100 -2.45400 1.000 C5 C -1.63000 3.38300 1.88700 1.000 C6 C -3.02100 3.61200 1.26900 1.000 C7 C -2.46800 2.92100 0.01000 1.000 C8 C -4.47700 3.94300 -3.08200 1.000 C9 C 1.58400 0.25500 0.01100 1.000 C10 C 2.00600 1.41900 0.65500 1.000 C11 C 1.08600 2.45800 0.81800 1.000 C12 C -0.20900 2.29900 0.33700 1.000 N13 N -0.57500 1.18200 -0.27000 1.000 C14 C 0.26900 0.17100 -0.44500 1.000 C15 C 3.39500 1.54900 1.15500 1.000 N16 N 4.26800 0.53600 0.99000 1.000 O17 O 3.74600 2.56900 1.71500 1.000 C18 C 6.38400 -0.65600 1.27700 1.000 C19 C 7.01200 -0.11500 -0.99800 1.000 C20 C 5.77100 -3.41500 0.27400 1.000 C21 C -0.19000 -1.05300 -1.13500 1.000 N22 N -1.13000 3.32800 0.49500 1.000 C23 C -2.87800 3.58700 -1.27800 1.000 O24 O -2.09400 4.29800 -1.87000 1.000 N25 N -4.11600 3.39200 -1.77300 1.000 C26 C 0.48700 -1.73700 -2.15300 1.000 N27 N -0.22800 -2.77300 -2.51500 1.000 N28 N -1.40200 -2.81500 -1.75300 1.000 C29 C -1.38200 -1.75200 -0.88900 1.000 C30 C -2.46100 -3.68200 -1.74500 1.000 C31 C -3.48000 -3.47200 -0.88300 1.000 C32 C -3.43000 -2.36100 -0.00900 1.000 N33 N -2.38700 -1.54400 -0.03700 1.000 C34 C -4.53200 -2.11700 0.93800 1.000 C35 C -4.54900 -1.15300 1.88500 1.000 C36 C -5.69200 -1.12000 2.65100 1.000 C37 C -6.61000 -2.04400 2.34300 1.000 S38 S -6.03400 -3.03000 1.00500 1.000 H39 H 6.15200 1.45800 0.93700 1.000 H40 H 5.62400 0.91000 2.54600 1.000 H41 H 8.38400 -1.42100 1.51100 1.000 H42 H 8.30300 0.29100 1.03100 1.000 H43 H 7.92600 -0.18200 2.70500 1.000 H44 H 6.88900 -2.62800 -1.39000 1.000 H45 H 7.73900 -2.54500 0.17200 1.000 H46 H 6.77900 -1.38200 -2.72400 1.000 H47 H 5.54300 -0.11100 -2.57300 1.000 H48 H 7.19000 0.30800 -3.10200 1.000 H49 H -1.25600 4.23500 2.45400 1.000 H50 H -1.53900 2.44000 2.42500 1.000 H51 H -3.81700 3.05400 1.76200 1.000 H52 H -3.26800 4.66400 1.12200 1.000 H53 H -2.62100 1.84200 -0.00200 1.000 H54 H -5.51100 3.68500 -3.31200 1.000 H55 H -4.37000 5.02800 -3.06100 1.000 H56 H -3.82000 3.52700 -3.84500 1.000 H57 H 2.26800 -0.56800 -0.13800 1.000 H58 H 1.37600 3.37300 1.31300 1.000 H59 H 3.98800 -0.27800 0.54300 1.000 H60 H 5.93600 -1.42700 1.90500 1.000 H61 H 6.76900 0.90700 -0.70600 1.000 H62 H 8.08500 -0.27700 -0.89300 1.000 H63 H 5.61800 -3.18300 1.32800 1.000 H64 H 4.82200 -3.33500 -0.25700 1.000 H65 H 6.15600 -4.43000 0.17800 1.000 H66 H -4.76800 2.88600 -1.26300 1.000 H67 H 1.44300 -1.45700 -2.57100 1.000 H68 H -2.48100 -4.52400 -2.42000 1.000 H69 H -4.32400 -4.14600 -0.86200 1.000 H70 H -3.73000 -0.46400 2.03000 1.000 H71 H -5.83600 -0.40300 3.44700 1.000 H72 H -7.56200 -2.16300 2.83800 1.000