# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CJQ' 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 1.21200 1.35300 -0.12600 1.000 C1 C 2.62200 1.24300 -0.04500 1.000 C2 C 3.45000 0.06400 0.22400 1.000 C3 C 4.50800 -1.93500 1.12300 1.000 C4 C 3.19400 -1.41600 0.50700 1.000 C5 C 2.88600 -2.16100 -0.79300 1.000 C6 C 2.51700 -3.58900 -0.47900 1.000 C7 C -0.98800 0.46400 -0.04500 1.000 C8 C -1.55200 0.81200 1.33400 1.000 C9 C -3.06300 1.02400 1.22700 1.000 C10 C -3.72400 -0.25700 0.71500 1.000 C11 C -3.15900 -0.60600 -0.66400 1.000 C12 C -1.64800 -0.81800 -0.55800 1.000 C13 C -7.37800 -1.07600 0.31500 1.000 C14 C -5.86800 -1.32400 0.35400 1.000 O15 O 2.50300 -3.97200 0.67200 1.000 N16 N 2.20400 -4.43900 -1.47600 1.000 C17 C 5.53900 -0.96300 0.51500 1.000 C18 C 4.75200 0.31300 0.22900 1.000 C19 C 3.37600 2.39600 -0.24000 1.000 S20 S 5.08200 2.01400 -0.09500 1.000 N21 N 2.74700 3.55200 -0.49300 1.000 C22 C 1.43700 3.60400 -0.55900 1.000 N23 N 0.67900 2.53500 -0.38700 1.000 O24 O 0.42400 0.26600 0.05400 1.000 N25 N -5.17500 -0.05400 0.61300 1.000 O26 O -7.67000 -0.08800 -0.67700 1.000 C27 C -7.01100 1.16200 -0.45500 1.000 C28 C -5.49600 0.93700 -0.42500 1.000 H29 H 4.48900 -1.85300 2.21000 1.000 H30 H 4.70700 -2.96100 0.81400 1.000 H31 H 2.37300 -1.53100 1.21500 1.000 H32 H 2.05400 -1.67500 -1.30200 1.000 H33 H 3.76500 -2.14700 -1.43700 1.000 H34 H -1.19200 1.28000 -0.73800 1.000 H35 H -1.34700 -0.00400 2.02700 1.000 H36 H -1.08100 1.72500 1.69900 1.000 H37 H -3.46500 1.27300 2.21000 1.000 H38 H -3.26800 1.84000 0.53500 1.000 H39 H -3.51900 -1.07300 1.40800 1.000 H40 H -3.63000 -1.51900 -1.02800 1.000 H41 H -3.36400 0.21100 -1.35700 1.000 H42 H -1.24600 -1.06600 -1.54000 1.000 H43 H -1.44300 -1.63400 0.13500 1.000 H44 H -7.89300 -2.00400 0.06700 1.000 H45 H -7.71500 -0.72200 1.29000 1.000 H46 H -5.63600 -2.03300 1.14900 1.000 H47 H -5.54100 -1.72900 -0.60300 1.000 H48 H 2.21500 -4.13200 -2.39700 1.000 H49 H 1.96700 -5.35700 -1.27400 1.000 H50 H 6.33900 -0.76300 1.22700 1.000 H51 H 5.94800 -1.37300 -0.40900 1.000 H52 H 0.96200 4.55200 -0.76500 1.000 H53 H -7.26000 1.85300 -1.26100 1.000 H54 H -7.33700 1.58100 0.49700 1.000 H55 H -4.99300 1.87700 -0.19900 1.000 H56 H -5.16300 0.56800 -1.39500 1.000