# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common '9TJ' 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 -1.56600 -1.00300 0.47900 1.000 C1 C -0.58800 -0.76000 1.63000 1.000 C2 C 1.67900 0.25300 1.27800 1.000 B3 B -1.24700 -2.38400 -0.19600 1.000 O4 O -1.31300 -3.57900 0.56700 1.000 O5 O -0.89300 -2.43700 -1.57100 1.000 N6 N -2.93600 -1.01700 0.99700 1.000 N7 N 0.78200 -0.74500 1.11200 1.000 C8 C 2.81500 -0.15000 0.63700 1.000 N9 N 2.54400 -1.36300 0.12200 1.000 N10 N 1.33500 -1.68000 0.42300 1.000 C11 C 4.09200 0.60000 0.53000 1.000 C12 C 5.12800 0.10200 -0.25200 1.000 C13 C 6.32400 0.81100 -0.34900 1.000 C14 C 6.47400 2.01700 0.34100 1.000 C15 C 5.44100 2.50400 1.11500 1.000 C16 C 4.25200 1.80600 1.20900 1.000 C17 C 7.43100 0.29000 -1.17700 1.000 O18 O 7.29900 -0.75900 -1.77600 1.000 O19 O 8.58500 0.97700 -1.26900 1.000 C20 C -3.90900 -0.34500 0.34900 1.000 O21 O -3.65000 0.27100 -0.66300 1.000 C22 C -5.31800 -0.36000 0.88200 1.000 C23 C -6.20500 0.46000 -0.02000 1.000 C24 C -6.87700 -0.00900 -1.07200 1.000 C25 C -7.62900 0.93300 -1.75200 1.000 C26 C -7.56700 2.16800 -1.25200 1.000 S27 S -6.51700 2.18200 0.15900 1.000 H28 H -1.46500 -0.20600 -0.25800 1.000 H29 H -0.80900 0.19900 2.09900 1.000 H30 H -0.68900 -1.55600 2.36700 1.000 H31 H 1.52600 1.18200 1.80600 1.000 H32 H -1.10000 -4.37800 0.06600 1.000 H33 H -0.71500 -3.33000 -1.89600 1.000 H34 H -3.14400 -1.51000 1.80600 1.000 H35 H 5.00700 -0.83100 -0.78300 1.000 H36 H 7.40000 2.56900 0.26800 1.000 H37 H 5.56000 3.43700 1.64700 1.000 H38 H 3.44500 2.19500 1.81400 1.000 H39 H 9.28000 0.59600 -1.82300 1.000 H40 H -5.68400 -1.38700 0.91400 1.000 H41 H -5.33100 0.06200 1.88600 1.000 H42 H -6.83800 -1.04700 -1.37000 1.000 H43 H -8.22000 0.68700 -2.62100 1.000 H44 H -8.08500 3.02800 -1.65100 1.000