# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JJB' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O0 O -6.21000 0.32100 -1.13800 1.000 O1 O -6.72400 0.58500 1.26800 1.000 S2 S -5.86600 0.13400 0.22800 1.000 C3 C -5.35300 -1.58000 0.52600 1.000 C4 C -6.54100 -2.49400 0.37300 1.000 C5 C -6.83800 -3.04100 -0.86200 1.000 C6 C -7.92800 -3.88000 -1.00300 1.000 C7 C -8.72100 -4.17100 0.09100 1.000 C8 C -8.42500 -3.62400 1.32600 1.000 C9 C -7.33200 -2.79000 1.46800 1.000 N10 N -4.48200 1.02000 0.42700 1.000 C11 C -3.44800 0.85500 -0.42200 1.000 O12 O -3.53300 0.05500 -1.33400 1.000 C13 C -2.21400 1.64500 -0.24500 1.000 C14 C -1.14200 1.47500 -1.12400 1.000 C15 C 0.00800 2.21400 -0.95600 1.000 C16 C 0.10200 3.12800 0.08700 1.000 C17 C -0.96200 3.30000 0.96400 1.000 C18 C -2.11800 2.56900 0.79900 1.000 O19 O 1.23700 3.85400 0.25000 1.000 C20 C 1.26700 4.77500 1.34200 1.000 C21 C 2.61600 5.49700 1.36400 1.000 C22 C 2.64800 6.48300 2.53300 1.000 C23 C 1.16600 2.03100 -1.90300 1.000 N24 N 2.17200 1.16600 -1.28300 1.000 C25 C 3.30300 0.86100 -1.95000 1.000 O26 O 3.48700 1.30400 -3.06700 1.000 C27 C 4.31800 -0.01200 -1.32400 1.000 C28 C 4.10400 -0.52600 -0.04400 1.000 C29 C 5.05100 -1.34000 0.53800 1.000 C30 C 6.22300 -1.65000 -0.15000 1.000 C31 C 6.43800 -1.13700 -1.42900 1.000 C32 C 5.49000 -0.32800 -2.01600 1.000 C33 C 7.24300 -2.52500 0.47800 1.000 N34 N 8.35200 -2.81000 -0.19100 1.000 C35 C 9.28000 -3.58700 0.34000 1.000 C36 C 9.08300 -4.10500 1.61200 1.000 C37 C 7.91100 -3.78700 2.28300 1.000 N38 N 7.02500 -3.00000 1.69700 1.000 H39 H -4.58400 -1.86000 -0.19400 1.000 H40 H -4.95400 -1.67000 1.53700 1.000 H41 H -6.21800 -2.81300 -1.71600 1.000 H42 H -8.16000 -4.30700 -1.96700 1.000 H43 H -9.57300 -4.82600 -0.01900 1.000 H44 H -9.04500 -3.85200 2.18000 1.000 H45 H -7.09800 -2.36700 2.43300 1.000 H46 H -4.41500 1.65900 1.15400 1.000 H47 H -1.21400 0.76500 -1.93400 1.000 H48 H -0.88500 4.01000 1.77300 1.000 H49 H -2.94400 2.70400 1.48000 1.000 H50 H 0.46600 5.50600 1.22300 1.000 H51 H 1.12900 4.23400 2.27800 1.000 H52 H 3.41600 4.76700 1.48200 1.000 H53 H 2.75400 6.03800 0.42800 1.000 H54 H 1.84700 7.21400 2.41400 1.000 H55 H 2.51000 5.94200 3.46900 1.000 H56 H 3.60900 6.99700 2.54900 1.000 H57 H 0.81100 1.57200 -2.82600 1.000 H58 H 1.60900 3.00100 -2.12700 1.000 H59 H 2.02500 0.81200 -0.39200 1.000 H60 H 3.19700 -0.28600 0.49000 1.000 H61 H 4.88500 -1.73800 1.52900 1.000 H62 H 7.34600 -1.37700 -1.96200 1.000 H63 H 5.65400 0.06500 -3.00800 1.000 H64 H 10.18100 -3.81600 -0.20900 1.000 H65 H 9.82500 -4.74300 2.06900 1.000 H66 H 7.72600 -4.17400 3.27400 1.000