# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J04' 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 3.66800 3.61800 -0.44900 1.000 O1 O 4.34700 2.50800 -1.04000 1.000 C2 C 4.16300 1.29200 -0.46000 1.000 C3 C 3.34200 1.16900 0.65000 1.000 C4 C 4.79400 0.16900 -0.98300 1.000 O5 O 5.59700 0.28400 -2.07500 1.000 C6 C 6.98100 0.54800 -1.83800 1.000 C7 C 4.60300 -1.07200 -0.38600 1.000 O8 O 5.21800 -2.17300 -0.89300 1.000 C9 C 4.97600 -3.41500 -0.22900 1.000 C10 C 3.78400 -1.18500 0.72800 1.000 C11 C 3.15400 -0.06700 1.24100 1.000 C12 C 2.26100 -0.19500 2.44700 1.000 N13 N 0.88800 -0.46700 2.01200 1.000 C14 C 0.08900 0.54900 1.78300 1.000 C15 C 0.50800 -1.72800 1.86100 1.000 C16 C -0.75000 -2.05700 1.45800 1.000 C17 C -1.66800 -1.02200 1.19800 1.000 C18 C -2.98100 -1.27800 0.78000 1.000 C19 C -1.23100 0.31900 1.36400 1.000 C20 C -2.12400 1.37300 1.10700 1.000 C21 C -3.39600 1.09300 0.70200 1.000 O22 O -4.25900 2.11300 0.45300 1.000 C23 C -3.76500 3.44100 0.63600 1.000 C24 C -3.82700 -0.23300 0.54200 1.000 O25 O -5.10100 -0.48000 0.13800 1.000 S26 S -5.26400 -0.56900 -1.37300 1.000 O27 O -6.66100 -0.62600 -1.62300 1.000 O28 O -4.41600 0.42800 -1.92700 1.000 N29 N -4.64300 -2.02900 -1.84800 1.000 H30 H 3.90100 4.52500 -1.00800 1.000 H31 H 2.59300 3.44100 -0.47500 1.000 H32 H 3.99300 3.73400 0.58400 1.000 H33 H 2.84800 2.04100 1.05500 1.000 H34 H 7.08400 1.49000 -1.29900 1.000 H35 H 7.40900 -0.25900 -1.24400 1.000 H36 H 7.50600 0.61600 -2.79100 1.000 H37 H 5.30900 -3.34500 0.80600 1.000 H38 H 3.90900 -3.63800 -0.25300 1.000 H39 H 5.52500 -4.21000 -0.73400 1.000 H40 H 3.63500 -2.14800 1.19200 1.000 H41 H 2.61200 -1.01400 3.07400 1.000 H42 H 2.28400 0.73400 3.01700 1.000 H43 H 0.44500 1.55900 1.91700 1.000 H44 H 1.21800 -2.51800 2.06200 1.000 H45 H -1.03900 -3.09100 1.34100 1.000 H46 H -3.32100 -2.29400 0.64700 1.000 H47 H -1.80400 2.39700 1.22600 1.000 H48 H -3.44800 3.57200 1.67100 1.000 H49 H -2.91600 3.60800 -0.02700 1.000 H50 H -4.55300 4.15800 0.40400 1.000 H51 H -4.26900 -2.63400 -1.18900 1.000 H52 H -4.65300 -2.27800 -2.78600 1.000