# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JA4' 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 5.33000 1.44500 -2.48300 1.000 C1 C 3.01700 -0.71200 1.40200 1.000 C2 C -0.37400 0.58800 0.81300 1.000 C3 C -0.41200 1.67800 -0.04400 1.000 C4 C -0.00400 2.92600 0.40600 1.000 C5 C 0.47500 1.99200 2.55800 1.000 O6 O -2.73300 -1.11800 1.64900 1.000 C7 C -2.29400 -0.92500 0.53500 1.000 C8 C -0.81000 -0.77000 0.32700 1.000 N9 N -0.10000 -1.80900 1.07700 1.000 S10 S 1.23600 -2.53600 0.42200 1.000 C11 C 2.47900 -1.29800 0.26300 1.000 C12 C 2.90600 -0.92300 -0.97900 1.000 C13 C 3.89200 0.06100 -1.10500 1.000 C14 C 4.37200 0.48700 -2.42100 1.000 C15 C 4.44000 0.65800 0.04600 1.000 C16 C 3.99100 0.26000 1.30100 1.000 Cl17 Cl 2.45800 -1.20800 2.96900 1.000 N18 N 5.41200 1.62700 -0.08500 1.000 C19 C 5.84600 2.01200 -1.29800 1.000 O20 O 6.70700 2.87100 -1.37600 1.000 O21 O 1.70900 -3.45700 1.39500 1.000 O22 O 0.87800 -2.91700 -0.89900 1.000 O23 O -0.84700 1.52400 -1.32200 1.000 C24 C -0.75500 2.66200 -2.18100 1.000 C25 C 0.43800 3.08000 1.70500 1.000 C26 C 0.06900 0.74800 2.11200 1.000 N27 N -3.13400 -0.85100 -0.51600 1.000 C28 C -2.59800 -0.73700 -1.87500 1.000 C29 C -2.41900 -2.11400 -2.46100 1.000 O30 O -1.84200 -2.26200 -3.66400 1.000 O31 O -2.79400 -3.08500 -1.84800 1.000 C32 C -4.58300 -0.88300 -0.30100 1.000 C33 C -5.09400 0.52200 -0.11400 1.000 C34 C -5.51700 1.32300 -1.09400 1.000 C35 C -5.94300 2.57400 -0.68200 1.000 C36 C -5.86600 2.78900 0.63200 1.000 S37 S -5.23200 1.35500 1.42900 1.000 H38 H 5.70200 1.77300 -3.44200 1.000 H39 H -0.03200 3.77600 -0.26000 1.000 H40 H 0.82100 2.11500 3.57300 1.000 H41 H -0.58000 -0.86700 -0.73400 1.000 H42 H -0.41200 -2.07000 1.95700 1.000 H43 H 2.48400 -1.38400 -1.86000 1.000 H44 H 3.97100 0.04900 -3.32300 1.000 H45 H 4.40300 0.71000 2.19200 1.000 H46 H 5.78800 2.03700 0.71000 1.000 H47 H 0.29300 2.93000 -2.31800 1.000 H48 H -1.19900 2.42500 -3.14700 1.000 H49 H -1.28800 3.50000 -1.73100 1.000 H50 H 0.75600 4.05100 2.05500 1.000 H51 H 0.09900 -0.10100 2.78000 1.000 H52 H -3.29200 -0.16700 -2.49300 1.000 H53 H -1.63500 -0.22700 -1.84400 1.000 H54 H -1.74900 -3.16400 -3.99900 1.000 H55 H -5.06900 -1.33500 -1.16500 1.000 H56 H -4.80400 -1.47200 0.59000 1.000 H57 H -5.52600 1.01800 -2.13000 1.000 H58 H -6.31000 3.31900 -1.37200 1.000 H59 H -6.15300 3.70300 1.13200 1.000