# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JRG' 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 -4.52100 3.59300 0.18600 1.000 N1 N -4.38000 1.17400 0.05900 1.000 O2 O -5.45200 3.48000 -0.57600 1.000 C3 C -3.78200 2.36800 0.66000 1.000 C4 C -2.31200 2.46600 0.24500 1.000 C5 C -10.06400 -0.53500 -3.72800 1.000 O6 O -7.60200 -2.78200 2.49900 1.000 O7 O -5.92000 1.06000 1.65600 1.000 O8 O 2.61900 -1.56600 1.70500 1.000 O9 O -5.52200 -2.22200 2.00500 1.000 I10 I 9.08700 -0.23000 -0.70500 1.000 C11 C 6.64900 -1.42300 0.64900 1.000 C12 C 6.17200 0.59400 -0.56400 1.000 C13 C 5.32600 -1.51700 1.02600 1.000 C14 C 4.84700 0.51400 -0.18800 1.000 C15 C -0.06700 1.38400 0.41700 1.000 C16 C -1.53600 1.28600 0.83200 1.000 C17 C 0.70900 0.20300 1.00400 1.000 C18 C -8.53200 -0.92900 -1.37000 1.000 C19 C -7.95700 -1.91000 -0.34600 1.000 N20 N 2.11600 0.29700 0.60600 1.000 N21 N -6.00100 -0.50600 0.08300 1.000 S22 S -9.47200 -1.84600 -2.62300 1.000 C23 C -6.70200 -2.08600 1.78600 1.000 C24 C -5.45100 0.59300 0.63600 1.000 C25 C 2.99400 -0.64100 1.01000 1.000 C26 C 7.07300 -0.36900 -0.14300 1.000 C27 C 4.41400 -0.54700 0.60900 1.000 C28 C -7.16500 -1.13700 0.71000 1.000 O29 O -4.14100 4.81000 0.60600 1.000 H30 H -4.00600 0.80100 -0.75500 1.000 H31 H -3.84900 2.30100 1.74600 1.000 H32 H -2.24000 2.44400 -0.84300 1.000 H33 H -1.89100 3.40000 0.61800 1.000 H34 H -10.68400 0.16200 -3.16600 1.000 H35 H -9.21100 -0.00300 -4.15000 1.000 H36 H -10.65100 -0.97700 -4.53400 1.000 H37 H -7.25800 -3.37800 3.17800 1.000 H38 H 7.35800 -2.17100 0.97500 1.000 H39 H 6.50900 1.41400 -1.18100 1.000 H40 H 4.99700 -2.34000 1.64300 1.000 H41 H 4.14500 1.26600 -0.51700 1.000 H42 H 0.00500 1.36200 -0.67100 1.000 H43 H 0.35400 2.31700 0.79000 1.000 H44 H -1.60900 1.30800 1.91900 1.000 H45 H -1.95800 0.35200 0.45800 1.000 H46 H 0.63600 0.22500 2.09100 1.000 H47 H 0.28700 -0.73000 0.63100 1.000 H48 H -9.19100 -0.22200 -0.86700 1.000 H49 H -7.71800 -0.38800 -1.85200 1.000 H50 H -8.77200 -2.45100 0.13500 1.000 H51 H -7.29800 -2.61700 -0.85000 1.000 H52 H 2.41500 1.03500 0.05200 1.000 H53 H -5.62700 -0.87900 -0.73100 1.000 H54 H -7.80000 -0.37000 1.15200 1.000 H55 H -4.64300 5.56600 0.27100 1.000