# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J1D' 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 -5.18300 1.84100 -0.94700 1.000 O1 O -5.53900 0.48600 -0.62400 1.000 C2 C -6.34000 2.74300 -0.47500 1.000 O3 O -6.88500 3.47400 -1.57500 1.000 C4 C -7.38800 1.75200 0.08900 1.000 O5 O -8.71000 2.13800 -0.29000 1.000 C6 C -6.98100 0.42400 -0.59800 1.000 N7 N -7.43300 -0.72500 0.19200 1.000 C8 C -6.72900 -1.35700 1.17200 1.000 N9 N -7.43100 -2.33600 1.66400 1.000 C10 C -8.62800 -2.39400 1.03200 1.000 C11 C -9.76200 -3.21700 1.13500 1.000 N12 N -9.80500 -4.25100 2.05500 1.000 N13 N -10.79200 -2.98100 0.33000 1.000 C14 C -10.76100 -1.99700 -0.55000 1.000 N15 N -9.72100 -1.20100 -0.68300 1.000 C16 C -8.64600 -1.35700 0.08400 1.000 C17 C -3.89100 2.22600 -0.22300 1.000 S18 S -2.51400 1.24500 -0.88100 1.000 C19 C -1.11700 1.85500 0.10100 1.000 N20 N 1.28900 1.62000 0.47100 1.000 C21 C 0.16100 1.12700 -0.32200 1.000 C22 C 2.52400 1.11800 0.27000 1.000 C23 C 3.68500 1.62500 1.08600 1.000 N24 N 4.90800 0.92800 0.68000 1.000 C25 C 6.08000 1.22000 1.27800 1.000 O26 O 6.12300 2.06300 2.15500 1.000 N27 N 10.53300 -1.77500 -0.06500 1.000 C28 C 10.55400 -2.39900 -1.22800 1.000 N29 N 11.67300 -3.09600 -1.58600 1.000 N30 N 9.49400 -2.37000 -2.08200 1.000 C31 C 8.37500 -1.68300 -1.76300 1.000 O32 O 7.42100 -1.65600 -2.52000 1.000 N33 N 7.26700 -0.29100 -0.14400 1.000 C34 C 7.30300 0.52300 0.87300 1.000 C35 C 8.57800 0.76000 1.64100 1.000 C36 C 8.24900 1.03000 3.11100 1.000 C37 C 9.31400 1.96500 1.05100 1.000 N38 N 9.42700 -0.43800 1.53800 1.000 C39 C 9.46800 -1.08100 0.32100 1.000 C40 C 8.34000 -0.99500 -0.52400 1.000 O41 O 2.70100 0.25900 -0.56700 1.000 O42 O -2.73500 -0.12100 -0.55400 1.000 O43 O -2.30700 1.60900 -2.23800 1.000 H44 H -5.04900 1.94300 -2.02300 1.000 H45 H -5.99900 3.42500 0.30400 1.000 H46 H -7.61700 4.05800 -1.33500 1.000 H47 H -7.30400 1.67200 1.17300 1.000 H48 H -8.97700 3.00600 0.04200 1.000 H49 H -7.38200 0.37700 -1.61000 1.000 H50 H -5.73400 -1.08700 1.49300 1.000 H51 H -10.59300 -4.81200 2.11700 1.000 H52 H -9.04600 -4.41400 2.63700 1.000 H53 H -11.62000 -1.83900 -1.18500 1.000 H54 H -3.68900 3.28600 -0.37900 1.000 H55 H -4.00000 2.03000 0.84400 1.000 H56 H -0.99600 2.92600 -0.06400 1.000 H57 H -1.30700 1.67000 1.15900 1.000 H58 H 1.14800 2.30700 1.14100 1.000 H59 H 0.04000 0.05600 -0.15600 1.000 H60 H 0.35100 1.31100 -1.37900 1.000 H61 H 3.80600 2.69600 0.92000 1.000 H62 H 3.49500 1.44000 2.14300 1.000 H63 H 4.87500 0.25600 -0.01800 1.000 H64 H 11.70400 -3.56000 -2.43700 1.000 H65 H 12.43700 -3.12600 -0.98900 1.000 H66 H 9.54200 -2.84600 -2.92500 1.000 H67 H 7.57900 0.25400 3.48100 1.000 H68 H 9.16900 1.02700 3.69600 1.000 H69 H 7.76400 2.00200 3.20200 1.000 H70 H 8.68000 2.84800 1.12100 1.000 H71 H 10.23600 2.13500 1.60700 1.000 H72 H 9.55200 1.76900 0.00500 1.000 H73 H 9.93700 -0.76100 2.29700 1.000