# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J1A' 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 -4.52200 1.98400 -0.45400 1.000 N1 N -4.22200 -1.58300 -0.10000 1.000 O2 O -3.90100 0.71100 -0.69700 1.000 S3 S -2.28000 3.32500 -1.26500 1.000 C4 C -5.60800 1.76800 0.61800 1.000 N5 N -2.68600 -3.02600 0.46700 1.000 O6 O -6.89100 2.14300 0.11300 1.000 C7 C -5.56200 0.24600 0.90200 1.000 N8 N -3.16600 -6.06200 0.49500 1.000 O9 O -6.88000 -0.28600 1.04400 1.000 C10 C -4.87800 -0.30300 -0.37600 1.000 N11 N -5.33600 -5.47400 -0.22100 1.000 O12 O 4.14500 -3.11400 0.67200 1.000 C13 C -2.93600 -1.75800 0.31400 1.000 N14 N -5.99100 -3.28300 -0.55500 1.000 C15 C -3.79300 -3.74400 0.16100 1.000 N16 N 1.54900 5.24600 0.24600 1.000 C17 C -4.11000 -5.11300 0.14300 1.000 C18 C -6.24200 -4.57500 -0.55800 1.000 N19 N 7.80400 -2.34500 -0.69700 1.000 C20 C -4.79300 -2.82700 -0.20600 1.000 N21 N 8.05100 -4.56700 -1.25100 1.000 C22 C -3.47900 2.98300 0.05300 1.000 N23 N 6.04400 -3.84300 -0.26700 1.000 C24 C -1.14500 4.50800 -0.48700 1.000 N25 N 5.12100 -0.48900 0.79800 1.000 C26 C -0.40100 3.82200 0.66300 1.000 N27 N 7.64400 -0.07300 -0.17000 1.000 C28 C 0.59800 4.80600 1.27600 1.000 C29 C 0.86200 5.94900 -0.84500 1.000 C30 C -0.12900 4.99800 -1.52200 1.000 C31 C 2.33000 4.11300 -0.26700 1.000 C32 C 4.87300 1.87300 1.38000 1.000 C33 C 7.29300 -3.55100 -0.72900 1.000 C34 C 5.26200 -2.87100 0.25600 1.000 C35 C 5.65700 0.71500 0.81800 1.000 C36 C 6.94100 0.92600 0.32600 1.000 C37 C 7.11900 -1.29900 -0.19900 1.000 C38 C 5.81400 -1.50600 0.30300 1.000 C39 C 3.22200 3.56200 0.84800 1.000 N40 N 4.00300 2.42900 0.33500 1.000 H41 H -4.97600 2.35600 -1.37200 1.000 H42 H -5.37200 2.33200 1.52000 1.000 H43 H -7.61200 2.02700 0.74600 1.000 H44 H -4.96100 0.03400 1.78700 1.000 H45 H -3.39700 -7.00400 0.47800 1.000 H46 H -2.27500 -5.78600 0.75800 1.000 H47 H -7.38100 0.09500 1.77900 1.000 H48 H -5.60300 -0.40700 -1.18400 1.000 H49 H -2.22800 -0.96100 0.48900 1.000 H50 H -7.22700 -4.91300 -0.84800 1.000 H51 H 8.94300 -4.38500 -1.58600 1.000 H52 H 7.69500 -5.46900 -1.28600 1.000 H53 H -3.97400 3.90900 0.34300 1.000 H54 H -2.96100 2.56200 0.91500 1.000 H55 H 5.71400 -4.75400 -0.31400 1.000 H56 H -1.71100 5.35600 -0.10100 1.000 H57 H -1.11600 3.50800 1.42300 1.000 H58 H 0.13300 2.95100 0.28200 1.000 H59 H 1.14000 4.31700 2.08500 1.000 H60 H 0.06200 5.67100 1.66800 1.000 H61 H 0.32500 6.80700 -0.44300 1.000 H62 H 1.59500 6.28800 -1.57700 1.000 H63 H 0.40900 4.14600 -1.93600 1.000 H64 H -0.65000 5.52500 -2.32200 1.000 H65 H 1.65300 3.33100 -0.61100 1.000 H66 H 2.95200 4.44700 -1.09800 1.000 H67 H 4.26300 1.52700 2.21500 1.000 H68 H 5.56100 2.64300 1.72800 1.000 H69 H 7.36600 1.91800 0.34900 1.000 H70 H 3.89800 4.34400 1.19200 1.000 H71 H 2.60000 3.22800 1.67900 1.000 H72 H 4.54000 2.69700 -0.47700 1.000