# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JWA' 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 0.21200 1.33900 -0.04200 1.000 C1 C -1.06800 1.03500 0.41700 1.000 C2 C -1.23000 0.41100 1.65100 1.000 C3 C -0.12300 0.09700 2.41400 1.000 C4 C 1.14500 0.40100 1.95400 1.000 C5 C 1.31200 1.02100 0.72800 1.000 C6 C -2.25500 1.37600 -0.40700 1.000 S7 S 2.93200 1.39800 0.14600 1.000 O8 O 2.77400 1.93900 -1.15800 1.000 O9 O 3.58600 2.09000 1.20100 1.000 C10 C 2.35000 0.05600 2.79100 1.000 N11 N 3.73300 -0.04000 -0.03700 1.000 C12 C 3.29700 -0.99700 -1.05700 1.000 C13 C 4.51200 -1.74500 -1.63200 1.000 C14 C 4.29300 -3.24100 -1.32700 1.000 C15 C 2.75900 -3.37400 -1.15900 1.000 C16 C 2.38100 -2.06400 -0.42400 1.000 C17 C -3.15400 0.52500 -0.98600 1.000 O18 O -4.04700 1.29600 -1.62000 1.000 N19 N -3.79600 2.47200 -1.49200 1.000 C20 C -2.72900 2.66600 -0.77600 1.000 C21 C -2.11900 3.99300 -0.40400 1.000 C22 C -3.14200 -0.98100 -0.92300 1.000 N23 N -3.91300 -1.42800 0.24000 1.000 C24 C -4.04100 -2.74400 0.49800 1.000 O25 O -3.51800 -3.55900 -0.23200 1.000 C26 C -4.83400 -3.20400 1.69400 1.000 H27 H 0.34300 1.81900 -1.00000 1.000 H28 H -2.22000 0.17300 2.01200 1.000 H29 H -0.24800 -0.38700 3.37100 1.000 H30 H 2.76200 -0.89700 2.45900 1.000 H31 H 3.10400 0.83600 2.68100 1.000 H32 H 2.05600 -0.02000 3.83700 1.000 H33 H 4.49100 -0.24800 0.53000 1.000 H34 H 2.76800 -0.47600 -1.85500 1.000 H35 H 4.57200 -1.58800 -2.70900 1.000 H36 H 5.42700 -1.39700 -1.15200 1.000 H37 H 4.64000 -3.85500 -2.15900 1.000 H38 H 4.80500 -3.52300 -0.40700 1.000 H39 H 2.26700 -3.42700 -2.13100 1.000 H40 H 2.51000 -4.24600 -0.55400 1.000 H41 H 2.58300 -2.15500 0.64400 1.000 H42 H 1.33300 -1.81900 -0.59500 1.000 H43 H -1.39200 4.28400 -1.16200 1.000 H44 H -2.90200 4.74900 -0.34300 1.000 H45 H -1.62200 3.90700 0.56200 1.000 H46 H -3.58800 -1.38600 -1.83200 1.000 H47 H -2.11400 -1.33300 -0.83500 1.000 H48 H -4.33200 -0.77600 0.82300 1.000 H49 H -5.22500 -2.33600 2.22600 1.000 H50 H -5.66300 -3.83000 1.36200 1.000 H51 H -4.18900 -3.77700 2.36000 1.000