# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CBA' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N0 N 3.18300 0.51500 2.92000 1.000 C1 C 3.79900 0.28000 1.77800 1.000 C2 C 5.29300 0.45500 1.68700 1.000 C3 C 3.08500 -0.11900 0.65900 1.000 O4 O 3.72400 -0.35900 -0.51600 1.000 C5 C 1.70700 -0.28200 0.75800 1.000 C6 C 0.89300 -0.72100 -0.43100 1.000 C7 C 1.10000 -0.02500 1.97700 1.000 C8 C -0.39000 -0.18000 2.13400 1.000 C9 C 1.87800 0.37600 3.04700 1.000 P10 P -2.36000 -0.04400 3.57100 1.000 O11 O -2.71300 -1.44500 3.25000 1.000 O12 O -2.85200 0.30400 5.06400 1.000 O13 O -3.07900 0.94400 2.52400 1.000 O14 O -0.76300 0.14200 3.47500 1.000 N15 N 0.45200 0.45900 -1.18500 1.000 C16 C -0.43600 -0.02600 -2.24800 1.000 O17 O -1.59800 -0.62000 -1.66400 1.000 C18 C -0.85500 1.14400 -3.13900 1.000 O19 O 0.29900 1.70000 -3.77000 1.000 C20 C 0.28800 -1.05400 -3.07900 1.000 O21 O -0.21400 -2.13400 -3.27700 1.000 O22 O 1.49300 -0.76800 -3.59700 1.000 C23 C -1.81800 0.65700 -4.19100 1.000 O24 O -1.54200 0.77300 -5.36200 1.000 O25 O -2.98100 0.09400 -3.82800 1.000 H26 H 5.78500 -0.48400 1.93800 1.000 H27 H 5.56300 0.74700 0.67200 1.000 H28 H 5.61200 1.22900 2.38500 1.000 H29 H 3.73400 0.47500 -1.00400 1.000 H30 H 1.50300 -1.35500 -1.07400 1.000 H31 H 0.02200 -1.28000 -0.08900 1.000 H32 H -0.90000 0.49000 1.44300 1.000 H33 H -0.67300 -1.21000 1.91600 1.000 H34 H 1.41100 0.57700 4.00000 1.000 H35 H -3.81100 0.18000 5.07800 1.000 H36 H -2.82400 1.84400 2.76800 1.000 H37 H -0.11800 1.00700 -0.55800 1.000 H38 H -2.03200 0.06900 -1.14300 1.000 H39 H -1.33900 1.90900 -2.53000 1.000 H40 H 0.69600 0.99300 -4.29800 1.000 H41 H 1.95800 -1.42800 -4.13000 1.000 H42 H -3.59800 -0.21800 -4.50300 1.000