# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JBA' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O0 O 4.00200 2.51500 -1.31600 1.000 S1 S 4.71200 1.64000 -0.44900 1.000 O2 O 6.03100 1.24300 -0.79400 1.000 C3 C 4.74400 2.37200 1.21100 1.000 C4 C 3.71000 0.15200 -0.18300 1.000 C5 C 3.54400 -0.59500 -1.50800 1.000 C6 C 4.39700 -0.74400 0.81500 1.000 N7 N 5.67700 -1.11700 0.61700 1.000 O8 O 6.32300 -1.95800 1.55500 1.000 O9 O 3.79800 -1.13000 1.79700 1.000 C10 C 2.33400 0.55100 0.35300 1.000 C11 C 1.44400 -0.69000 0.44900 1.000 O12 O 1.16200 -1.22000 -0.87800 1.000 C13 C -0.15700 -1.18300 -1.10200 1.000 O14 O -0.66500 -1.56700 -2.13600 1.000 N15 N -0.86600 -0.68200 -0.08100 1.000 C16 C 0.05600 -0.31700 1.00500 1.000 C17 C -2.25600 -0.53200 -0.05300 1.000 C18 C -3.02900 -1.03700 -1.09100 1.000 C19 C -4.39900 -0.89100 -1.06600 1.000 C20 C -5.01000 -0.23400 0.00300 1.000 C21 C -4.23100 0.27300 1.04400 1.000 C22 C -2.86100 0.11900 1.01600 1.000 C23 C -6.43400 -0.08000 0.03200 1.000 C24 C -7.60100 0.04700 0.05600 1.000 C25 C -9.06400 0.20500 0.08500 1.000 C26 C -9.67100 0.93500 1.28500 1.000 C27 C -9.62500 1.61900 -0.08300 1.000 H28 H 3.72500 2.59300 1.53000 1.000 H29 H 5.19900 1.66900 1.90800 1.000 H30 H 5.32600 3.29300 1.19100 1.000 H31 H 4.52200 -0.74300 -1.96700 1.000 H32 H 3.07900 -1.56300 -1.32400 1.000 H33 H 2.91400 -0.01000 -2.17800 1.000 H34 H 6.15600 -0.80800 -0.16800 1.000 H35 H 7.23900 -2.17100 1.32800 1.000 H36 H 2.44500 0.99700 1.34100 1.000 H37 H 1.87700 1.27400 -0.32300 1.000 H38 H 1.91600 -1.44900 1.07200 1.000 H39 H -0.16300 -0.89300 1.90400 1.000 H40 H 0.00100 0.75200 1.21100 1.000 H41 H -2.55600 -1.54500 -1.91800 1.000 H42 H -5.00000 -1.28400 -1.87300 1.000 H43 H -4.70000 0.78200 1.87300 1.000 H44 H -2.25800 0.50700 1.82300 1.000 H45 H -9.63400 -0.61800 -0.34500 1.000 H46 H -10.64200 0.59200 1.64400 1.000 H47 H -8.98700 1.29700 2.05300 1.000 H48 H -8.91000 2.43100 -0.21500 1.000 H49 H -10.56500 1.72600 -0.62400 1.000