# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JA7' 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 2.65100 1.92900 0.95700 1.000 N1 N 0.06800 1.00600 0.74300 1.000 C2 C 0.31800 -0.30600 0.14100 1.000 C3 C -1.32300 0.24400 -1.67300 1.000 C4 C -3.35800 1.37000 -1.18000 1.000 C5 C -6.19600 3.13100 0.73600 1.000 C6 C -7.51600 3.69100 0.27200 1.000 C7 C -1.69600 0.26700 -3.01000 1.000 C8 C 0.38700 -0.75100 -3.60700 1.000 C9 C -0.48300 -1.35400 0.87000 1.000 O10 O 8.16100 1.91300 -1.79500 1.000 C11 C 7.13200 1.68300 -1.18500 1.000 N12 N 6.18900 2.63800 -1.10500 1.000 C13 C 6.95900 0.42000 -0.57900 1.000 C14 C 5.82200 0.14000 0.10500 1.000 C15 C 4.79000 1.17400 0.19800 1.000 C16 C 5.01100 2.41700 -0.42400 1.000 C17 C 4.03300 3.40300 -0.34700 1.000 C18 C 2.86400 3.15500 0.34000 1.000 S19 S 1.14800 1.63900 1.82700 1.000 C20 C -0.09100 -0.27900 -1.30900 1.000 O21 O -2.16100 0.73700 -0.72400 1.000 C22 C -4.10700 1.96600 0.01300 1.000 C23 C -5.44700 2.53500 -0.45800 1.000 O24 O -7.82500 3.62100 -0.89300 1.000 O25 O -8.34700 4.26800 1.15400 1.000 C26 C -0.84100 -0.23000 -3.97300 1.000 C27 C 0.76100 -0.77500 -2.27700 1.000 N28 N -0.07200 -2.63800 0.86900 1.000 C29 C 1.20800 -2.99600 0.25400 1.000 C30 C 2.28300 -3.02200 1.30900 1.000 O31 O 3.54600 -3.32800 0.97300 1.000 O32 O 2.00900 -2.76700 2.45800 1.000 C33 C -0.90500 -3.67400 1.48400 1.000 C34 C -1.84700 -4.23900 0.45200 1.000 C35 C -1.58600 -5.28000 -0.33900 1.000 C36 C -2.60600 -5.62000 -1.21100 1.000 C37 C -3.69500 -4.85500 -1.12800 1.000 S38 S -3.46200 -3.63000 0.11200 1.000 O39 O -1.49800 -1.04300 1.45700 1.000 O40 O 1.42100 0.61000 2.76900 1.000 O41 O 0.64500 2.91600 2.19600 1.000 C42 C 3.59500 0.94400 0.88900 1.000 H43 H -0.73100 1.50400 0.50700 1.000 H44 H 1.37900 -0.54300 0.21500 1.000 H45 H -3.10400 2.16400 -1.88300 1.000 H46 H -3.99100 0.63500 -1.67600 1.000 H47 H -5.59800 3.92800 1.17900 1.000 H48 H -6.37200 2.35300 1.47900 1.000 H49 H -2.65500 0.67400 -3.29600 1.000 H50 H 1.05400 -1.13900 -4.36300 1.000 H51 H 6.34000 3.49500 -1.53300 1.000 H52 H 7.73500 -0.32700 -0.66000 1.000 H53 H 5.68200 -0.82400 0.57200 1.000 H54 H 4.18900 4.36000 -0.82300 1.000 H55 H 2.10600 3.92100 0.39900 1.000 H56 H -4.28300 1.18900 0.75700 1.000 H57 H -3.50900 2.76300 0.45600 1.000 H58 H -6.04400 1.73800 -0.90000 1.000 H59 H -5.27000 3.31300 -1.20100 1.000 H60 H -9.18200 4.61300 0.80900 1.000 H61 H -1.13100 -0.21200 -5.01300 1.000 H62 H 1.72000 -1.18200 -1.99400 1.000 H63 H 1.12700 -3.98100 -0.20600 1.000 H64 H 1.46400 -2.26000 -0.50800 1.000 H65 H 4.20100 -3.33200 1.68500 1.000 H66 H -0.26900 -4.47000 1.87000 1.000 H67 H -1.48000 -3.24000 2.30200 1.000 H68 H -0.65000 -5.81800 -0.30200 1.000 H69 H -2.52500 -6.44300 -1.90600 1.000 H70 H -4.58500 -4.97200 -1.72900 1.000 H71 H 3.42100 -0.00800 1.36800 1.000