# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '99S' 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 6.88200 -0.01200 -0.09100 1.000 C1 C 5.79500 0.53100 -0.03300 1.000 O2 O 5.71500 1.87600 0.03500 1.000 C3 C 6.94800 2.59900 0.04300 1.000 C4 C 4.57400 -0.27400 -0.04500 1.000 C5 C 4.53100 -1.64000 -0.11200 1.000 C6 C 3.27100 -2.17300 -0.11000 1.000 S7 S 2.93800 0.36500 0.03200 1.000 C8 C 2.26200 -1.25700 -0.04100 1.000 C9 C 0.82000 -1.57900 -0.02400 1.000 C10 C 0.40000 -2.90700 -0.08000 1.000 C11 C -0.96200 -3.20200 -0.06400 1.000 C12 C -1.40200 -4.56300 -0.12100 1.000 N13 N -1.75100 -5.64300 -0.16600 1.000 C14 C -1.89700 -2.16600 0.01000 1.000 C15 C -0.12600 -0.55400 0.05500 1.000 C16 C -1.47400 -0.85300 0.06500 1.000 C17 C -2.48800 0.25900 0.15000 1.000 C18 C -3.88800 -0.33200 0.32700 1.000 C19 C -3.97300 -1.04600 1.67700 1.000 C20 C -4.92600 0.79100 0.27700 1.000 C21 C -2.16300 1.15600 1.31700 1.000 C22 C -1.88500 0.55300 2.58600 1.000 N23 N -1.66400 0.07400 3.59200 1.000 C24 C -2.12200 2.50100 1.22200 1.000 N25 N -1.81900 3.21300 2.35600 1.000 C26 C -2.44100 1.08800 -1.10800 1.000 C27 C -2.44700 0.69700 -2.39200 1.000 C28 C -2.50300 -0.72500 -2.88900 1.000 N29 N -2.39400 1.81000 -3.15900 1.000 N30 N -2.35300 2.92500 -2.30800 1.000 C31 C -2.38100 2.49800 -1.07900 1.000 O32 O -2.35700 3.19500 0.09000 1.000 H33 H 6.74200 3.66800 0.10100 1.000 H34 H 7.54200 2.29600 0.90500 1.000 H35 H 7.50100 2.38500 -0.87200 1.000 H36 H 5.42100 -2.24900 -0.16300 1.000 H37 H 3.08900 -3.23600 -0.15900 1.000 H38 H 1.12700 -3.70300 -0.13700 1.000 H39 H -2.95300 -2.39300 0.02300 1.000 H40 H 0.19800 0.47500 0.10300 1.000 H41 H -4.08600 -1.04500 -0.47400 1.000 H42 H -3.92200 -0.31200 2.48100 1.000 H43 H -4.91600 -1.59000 1.74200 1.000 H44 H -3.14300 -1.74600 1.77100 1.000 H45 H -4.85400 1.31000 -0.67800 1.000 H46 H -5.92500 0.36800 0.38700 1.000 H47 H -4.73800 1.49500 1.08900 1.000 H48 H -1.64300 2.74700 3.18800 1.000 H49 H -1.78000 4.18200 2.32500 1.000 H50 H -3.53900 -1.06200 -2.90900 1.000 H51 H -2.08400 -0.77500 -3.89400 1.000 H52 H -1.92500 -1.36500 -2.22200 1.000 H53 H -2.38400 1.83300 -4.12900 1.000