# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JJA' 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 6.68500 -0.53200 1.29900 1.000 O1 O 7.26200 -0.42000 -1.13000 1.000 S2 S 6.34200 -0.65600 -0.07400 1.000 C3 C 5.74800 -2.30100 -0.29100 1.000 C4 C 5.79100 -2.89300 -1.54000 1.000 C5 C 5.32400 -4.18300 -1.71000 1.000 C6 C 4.81400 -4.88100 -0.63200 1.000 C7 C 4.77100 -4.29000 0.61700 1.000 C8 C 5.24300 -3.00200 0.78900 1.000 N9 N 5.06300 0.36400 -0.33100 1.000 C10 C 4.00700 0.34500 0.50600 1.000 O11 O 3.99200 -0.42300 1.44900 1.000 C12 C 2.86700 1.25500 0.27700 1.000 C13 C 1.77400 1.24000 1.14600 1.000 C14 C 0.71300 2.09100 0.93000 1.000 C15 C 0.72900 2.96300 -0.15200 1.000 C16 C 1.81500 2.98100 -1.01900 1.000 C17 C 2.88200 2.13700 -0.80600 1.000 O18 O -0.31900 3.80000 -0.36200 1.000 C19 C -0.23700 4.67100 -1.49200 1.000 C20 C -1.50000 5.53200 -1.56500 1.000 C21 C -1.41200 6.46400 -2.77500 1.000 C22 C -0.46800 2.07500 1.86600 1.000 N23 N -1.55600 1.29700 1.26800 1.000 C24 C -2.71900 1.14600 1.93100 1.000 O25 O -2.86600 1.65500 3.02500 1.000 C26 C -3.81700 0.36100 1.32700 1.000 C27 C -3.64700 -0.22800 0.07300 1.000 C28 C -4.66800 -0.96400 -0.48600 1.000 C29 C -5.87200 -1.12000 0.20000 1.000 C30 C -6.04400 -0.53200 1.45300 1.000 C31 C -5.02300 0.20400 2.01400 1.000 C32 C -6.97200 -1.91200 -0.40400 1.000 N33 N -6.79100 -2.46900 -1.59300 1.000 C34 C -7.74900 -3.18500 -2.15700 1.000 C35 C -8.95300 -3.35000 -1.48800 1.000 C36 C -9.10800 -2.75400 -0.24500 1.000 N37 N -8.11100 -2.05000 0.26200 1.000 H38 H 6.18900 -2.34700 -2.38200 1.000 H39 H 5.35800 -4.64500 -2.68600 1.000 H40 H 4.45000 -5.88900 -0.76500 1.000 H41 H 4.37200 -4.83500 1.45900 1.000 H42 H 5.20900 -2.54000 1.76400 1.000 H43 H 5.07500 0.97600 -1.08300 1.000 H44 H 1.76000 0.56200 1.98700 1.000 H45 H 1.82400 3.66100 -1.85900 1.000 H46 H 3.72800 2.15500 -1.47800 1.000 H47 H 0.63700 5.31500 -1.39200 1.000 H48 H -0.14900 4.07700 -2.40200 1.000 H49 H -2.37300 4.88800 -1.66500 1.000 H50 H -1.58800 6.12500 -0.65500 1.000 H51 H -2.31200 7.07700 -2.82700 1.000 H52 H -0.53800 7.10800 -2.67500 1.000 H53 H -1.32400 5.87100 -3.68500 1.000 H54 H -0.17500 1.62100 2.81300 1.000 H55 H -0.80500 3.09600 2.04200 1.000 H56 H -1.43900 0.89100 0.39500 1.000 H57 H -2.71500 -0.10700 -0.45900 1.000 H58 H -4.53700 -1.42000 -1.45700 1.000 H59 H -6.97600 -0.65300 1.98300 1.000 H60 H -5.15400 0.65500 2.98600 1.000 H61 H -7.59600 -3.63600 -3.12600 1.000 H62 H -9.75200 -3.93000 -1.92500 1.000 H63 H -10.03300 -2.86300 0.30200 1.000