# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JB3' 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 -6.80800 4.17900 0.95600 1.000 C1 C -5.76800 4.36300 0.35900 1.000 C2 C -5.08300 5.70300 0.43400 1.000 N3 N -5.22100 3.36700 -0.36600 1.000 C4 C -5.88400 2.06200 -0.43400 1.000 C5 C -5.46900 1.21400 0.77100 1.000 C6 C -5.93300 1.89600 2.05900 1.000 O7 O -6.07000 -0.07900 0.67200 1.000 C8 C -5.46900 1.34400 -1.72200 1.000 O9 O -5.91800 2.09300 -2.85300 1.000 C10 C -6.10500 -0.04900 -1.74400 1.000 O11 O -7.52900 0.07600 -1.76900 1.000 C12 C -5.68100 -0.81600 -0.48800 1.000 O13 O -4.26300 -0.98700 -0.49100 1.000 P14 P -3.53000 -2.24700 0.19300 1.000 O15 O -3.94200 -3.59500 -0.58600 1.000 O16 O -3.94600 -2.35000 1.61000 1.000 O17 O -1.93500 -2.04900 0.11400 1.000 P18 P -0.68300 -2.74700 0.84800 1.000 O19 O -0.87000 -4.21500 0.85200 1.000 O20 O -0.58400 -2.21400 2.36400 1.000 O21 O 0.67300 -2.38100 0.06100 1.000 C22 C 1.94500 -2.93400 0.40300 1.000 C23 C 3.01400 -2.37800 -0.54000 1.000 O24 O 3.17700 -0.96700 -0.31600 1.000 C25 C 4.37000 -3.04900 -0.24900 1.000 O26 O 4.84700 -3.73700 -1.40700 1.000 C27 C 5.30800 -1.86900 0.10500 1.000 O28 O 6.59800 -2.04900 -0.48300 1.000 C29 C 4.57200 -0.66500 -0.53500 1.000 N30 N 4.94100 0.58300 0.13800 1.000 C31 C 4.26000 1.18300 1.15700 1.000 N32 N 4.87100 2.27400 1.51300 1.000 C33 C 6.03600 1.35700 -0.13700 1.000 C34 C 5.97600 2.44100 0.74700 1.000 N35 N 7.04500 1.27000 -1.01200 1.000 C36 C 7.98700 2.18500 -1.05500 1.000 N37 N 9.00200 2.05300 -1.96900 1.000 N38 N 7.98600 3.26100 -0.21800 1.000 C39 C 6.99700 3.41900 0.68900 1.000 O40 O 6.98500 4.37900 1.44000 1.000 H41 H -5.66600 6.37400 1.06500 1.000 H42 H -4.08700 5.57900 0.85900 1.000 H43 H -5.00100 6.12600 -0.56700 1.000 H44 H -4.39000 3.51400 -0.84300 1.000 H45 H -6.96500 2.20100 -0.42600 1.000 H46 H -4.38400 1.11000 0.78500 1.000 H47 H -7.01800 1.99900 2.04500 1.000 H48 H -5.63700 1.29200 2.91700 1.000 H49 H -5.47500 2.88200 2.13400 1.000 H50 H -4.38300 1.24900 -1.75300 1.000 H51 H -5.69400 1.69100 -3.70400 1.000 H52 H -5.77100 -0.58900 -2.63000 1.000 H53 H -7.99800 -0.76900 -1.78400 1.000 H54 H -6.16600 -1.79200 -0.47800 1.000 H55 H -3.70000 -3.59800 -1.52200 1.000 H56 H -0.46000 -1.25800 2.43700 1.000 H57 H 2.19300 -2.66700 1.43100 1.000 H58 H 1.90700 -4.01900 0.30900 1.000 H59 H 2.72400 -2.55700 -1.57500 1.000 H60 H 4.28400 -3.73400 0.59400 1.000 H61 H 5.72400 -4.12900 -1.29800 1.000 H62 H 5.38800 -1.74600 1.18500 1.000 H63 H 7.06100 -2.84200 -0.17900 1.000 H64 H 4.78900 -0.60600 -1.60200 1.000 H65 H 3.35000 0.80700 1.60100 1.000 H66 H 9.01600 1.29300 -2.57200 1.000 H67 H 9.70500 2.72100 -2.01300 1.000 H68 H 8.69700 3.91800 -0.27600 1.000