# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CDK' 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 4.56000 -1.81700 -1.30700 1.000 C1 C 5.46400 -0.96600 -0.45400 1.000 N2 N 6.79300 -1.21000 -0.35700 1.000 C3 C 7.41500 -2.32000 -1.08300 1.000 C4 C 7.51900 -0.39800 0.42600 1.000 O5 O 8.71700 -0.46100 0.63500 1.000 S6 S 6.41300 0.75000 1.07700 1.000 C7 C 4.99700 0.08000 0.24800 1.000 C8 C 3.60500 0.56500 0.31500 1.000 N9 N 2.63900 -0.05000 -0.36900 1.000 C10 C 3.27500 1.67500 1.10400 1.000 C11 C 1.95800 2.09100 1.13600 1.000 N12 N 1.05300 1.43500 0.42600 1.000 C13 C 1.39000 0.38500 -0.30800 1.000 N14 N 0.41100 -0.27600 -1.03100 1.000 C15 C -0.93000 0.09400 -0.89200 1.000 C16 C -1.79200 0.01100 -1.97800 1.000 C17 C -3.11600 0.37700 -1.83600 1.000 C18 C -1.40500 0.53900 0.33500 1.000 C19 C -2.73000 0.90400 0.47000 1.000 C20 C -3.58400 0.82500 -0.61500 1.000 S21 S -5.27400 1.29200 -0.43900 1.000 O22 O -5.33100 2.18600 0.66400 1.000 O23 O -5.73400 1.63200 -1.73900 1.000 N24 N -6.11200 -0.06300 0.01400 1.000 C25 C -5.84300 -0.69100 1.31000 1.000 C26 C -6.97200 -1.66700 1.64800 1.000 O27 O -6.97700 -2.73700 0.70200 1.000 C28 C -7.99900 -3.71000 0.92900 1.000 H29 H 5.14600 -2.60100 -1.78700 1.000 H30 H 3.79100 -2.27000 -0.68100 1.000 H31 H 4.09000 -1.19600 -2.06900 1.000 H32 H 7.74100 -1.97600 -2.06400 1.000 H33 H 8.27500 -2.68500 -0.52100 1.000 H34 H 6.69100 -3.12700 -1.20300 1.000 H35 H 4.03200 2.19300 1.67400 1.000 H36 H 1.67000 2.94300 1.73400 1.000 H37 H 0.65500 -0.99500 -1.63500 1.000 H38 H -1.42700 -0.33900 -2.93200 1.000 H39 H -0.73900 0.60000 1.18300 1.000 H40 H -3.78700 0.31300 -2.68100 1.000 H41 H -3.10000 1.25000 1.42400 1.000 H42 H -6.78100 -0.44000 -0.57800 1.000 H43 H -4.89800 -1.23200 1.26200 1.000 H44 H -5.78300 0.07700 2.08100 1.000 H45 H -6.81800 -2.06800 2.65000 1.000 H46 H -7.92800 -1.14300 1.60900 1.000 H47 H -7.86600 -4.15300 1.91600 1.000 H48 H -8.97600 -3.22900 0.87500 1.000 H49 H -7.93500 -4.48800 0.16900 1.000