# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JRA' 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 2.30600 0.18800 -0.45600 1.000 N1 N 0.39100 -1.34600 -0.12800 1.000 C2 C 1.68700 -1.06800 -0.50200 1.000 C3 C 2.27600 -2.25700 -0.93700 1.000 C4 C 1.32900 -3.25900 -0.82500 1.000 C5 C 0.16200 -2.68500 -0.32200 1.000 C6 C 1.52400 -4.71000 -1.18200 1.000 C7 C 3.68800 -2.42000 -1.43800 1.000 C8 C 4.61200 -2.74600 -0.26300 1.000 C9 C 6.02300 -2.90900 -0.76500 1.000 O10 O 6.26600 -2.77700 -1.94100 1.000 O11 O 7.01200 -3.20000 0.09600 1.000 C12 C -1.04300 -3.36500 -0.05300 1.000 N13 N -1.86200 -1.60300 1.46000 1.000 C14 C -2.02600 -2.75600 0.70300 1.000 C15 C -3.35400 -3.20300 0.83000 1.000 C16 C -4.01100 -2.32100 1.66900 1.000 C17 C -3.02900 -1.30000 2.06100 1.000 C18 C -3.95200 -4.42000 0.17200 1.000 C19 C -5.42100 -2.39200 2.08900 1.000 C20 C -5.95200 -1.40400 2.80400 1.000 O21 O -3.23100 -0.35400 2.80000 1.000 N22 N -2.44600 0.92900 -0.79100 1.000 C23 C -3.59800 0.30300 -1.06300 1.000 C24 C -4.73200 1.30200 -1.05200 1.000 C25 C -4.04900 2.64400 -0.72400 1.000 C26 C -2.58900 2.28000 -0.57300 1.000 C27 C -5.40300 1.36400 -2.42600 1.000 C28 C -4.24100 3.62500 -1.85200 1.000 C29 C -4.85800 4.76000 -1.63600 1.000 O30 O -3.71300 -0.88400 -1.28400 1.000 C31 C -1.59500 3.13400 -0.28200 1.000 N32 N 0.18900 1.40600 -0.41300 1.000 C33 C -0.20400 2.66400 -0.26400 1.000 C34 C 0.94000 3.47800 -0.08600 1.000 C35 C 2.02300 2.65900 -0.13400 1.000 C36 C 1.53200 1.34500 -0.34300 1.000 C37 C 0.95300 4.97100 0.11800 1.000 C38 C 3.46700 3.06800 0.00600 1.000 C39 C 3.90700 2.89300 1.46100 1.000 C40 C 5.35100 3.30200 1.60100 1.000 O41 O 5.95500 3.23100 2.79700 1.000 O42 O 5.96400 3.69400 0.63600 1.000 H43 H 3.38300 0.26200 -0.50200 1.000 H44 H -0.25000 -0.70500 0.21700 1.000 H45 H 1.88900 -5.25300 -0.31000 1.000 H46 H 0.57300 -5.13500 -1.50300 1.000 H47 H 2.25000 -4.79000 -1.99100 1.000 H48 H 3.72400 -3.23100 -2.16500 1.000 H49 H 4.01400 -1.49300 -1.91100 1.000 H50 H 4.57500 -1.93500 0.46400 1.000 H51 H 4.28500 -3.67200 0.20900 1.000 H52 H 7.90100 -3.29500 -0.27300 1.000 H53 H -1.19900 -4.36200 -0.43800 1.000 H54 H -3.82600 -5.28500 0.82400 1.000 H55 H -5.01400 -4.25200 -0.00700 1.000 H56 H -3.44800 -4.60400 -0.77700 1.000 H57 H -6.02400 -3.24600 1.81600 1.000 H58 H -5.38000 -0.50900 2.99600 1.000 H59 H -6.95500 -1.49800 3.19300 1.000 H60 H -1.59100 0.47200 -0.74800 1.000 H61 H -5.46000 1.04400 -0.28400 1.000 H62 H -4.43700 3.05300 0.20900 1.000 H63 H -5.85600 0.39900 -2.65300 1.000 H64 H -6.17400 2.13500 -2.41900 1.000 H65 H -4.65700 1.60300 -3.18400 1.000 H66 H -3.86900 3.39200 -2.83900 1.000 H67 H -5.23000 4.99300 -0.64900 1.000 H68 H -4.99500 5.46300 -2.44500 1.000 H69 H -1.81900 4.16700 -0.06000 1.000 H70 H -0.06900 5.34800 0.11000 1.000 H71 H 1.41800 5.20200 1.07700 1.000 H72 H 1.52100 5.44200 -0.68400 1.000 H73 H 4.08500 2.44400 -0.63900 1.000 H74 H 3.57800 4.11300 -0.28400 1.000 H75 H 3.28900 3.51700 2.10600 1.000 H76 H 3.79600 1.84800 1.75100 1.000 H77 H 6.88200 3.50400 2.83800 1.000 H78 H -1.03800 -1.09900 1.54500 1.000