# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J5H' 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 13.87300 2.18000 -0.90700 1.000 C1 C 15.06600 2.83700 -0.57200 1.000 C2 C 15.83300 3.49700 -1.54900 1.000 C3 C 16.98500 4.12500 -1.19000 1.000 C4 C 17.41900 4.12500 0.13400 1.000 C5 C 16.70400 3.49700 1.10700 1.000 C6 C 15.50800 2.83700 0.77600 1.000 C7 C 14.74700 2.17900 1.75900 1.000 C8 C 13.59500 1.54700 1.41600 1.000 C9 C 13.14500 1.54200 0.08300 1.000 C10 C 11.88700 0.84800 -0.26300 1.000 O11 O 11.49500 0.83900 -1.41400 1.000 S12 S 10.95600 0.03400 0.99200 1.000 C13 C 9.58200 -0.60300 0.00100 1.000 C14 C 8.61400 -1.36900 0.90400 1.000 N15 N 7.50100 -1.88400 0.10100 1.000 C16 C 6.52000 -2.59600 0.68900 1.000 O17 O 6.55700 -2.81100 1.88200 1.000 C18 C 5.37500 -3.12600 -0.13600 1.000 C19 C 4.40700 -3.89300 0.76700 1.000 N20 N 3.29500 -4.40800 -0.03500 1.000 C21 C 2.31300 -5.12000 0.55200 1.000 O22 O 2.39700 -5.41400 1.72600 1.000 C23 C 1.11200 -5.55100 -0.24900 1.000 O24 O 1.36300 -5.33300 -1.63900 1.000 C25 C -0.10800 -4.73500 0.18300 1.000 C26 C -0.46800 -5.08100 1.62900 1.000 C27 C 0.21300 -3.24300 0.08000 1.000 C28 C -1.29200 -5.06600 -0.72900 1.000 O29 O -2.43100 -4.30400 -0.32600 1.000 P30 P -3.85700 -4.40000 -1.06700 1.000 O31 O -3.68200 -4.12900 -2.51200 1.000 O32 O -4.46700 -5.87700 -0.86900 1.000 O33 O -4.86500 -3.31500 -0.43600 1.000 P34 P -6.27700 -2.69600 -0.90000 1.000 O35 O -6.25500 -2.45800 -2.36100 1.000 O36 O -7.45900 -3.73000 -0.54300 1.000 O37 O -6.53100 -1.30400 -0.13300 1.000 C38 C -7.65000 -0.45800 -0.40600 1.000 C39 C -7.58800 0.77700 0.49500 1.000 O40 O -6.45400 1.58600 0.13800 1.000 C41 C -8.85000 1.63800 0.29300 1.000 O42 O -9.57100 1.76300 1.52000 1.000 P43 P -11.09000 1.26000 1.70000 1.000 O44 O -11.62400 1.67600 3.16000 1.000 O45 O -11.94300 1.88600 0.66500 1.000 O46 O -11.14700 -0.34200 1.54400 1.000 C47 C -8.30300 3.01300 -0.16100 1.000 O48 O -9.02200 4.08000 0.46100 1.000 C49 C -6.83500 2.96200 0.34700 1.000 N50 N -5.98600 3.86000 -0.43900 1.000 C51 C -5.23300 3.51500 -1.52200 1.000 N52 N -4.60800 4.56100 -1.98000 1.000 C53 C -4.91900 5.64000 -1.22200 1.000 C54 C -5.80700 5.20300 -0.22400 1.000 N55 N -6.27100 6.08300 0.65700 1.000 C56 C -5.90200 7.34500 0.60300 1.000 N57 N -5.06700 7.80100 -0.31300 1.000 C58 C -4.55600 6.99700 -1.24000 1.000 N59 N -3.68500 7.48500 -2.19800 1.000 H60 H 13.52300 2.17600 -1.92900 1.000 H61 H 15.50800 3.50400 -2.57900 1.000 H62 H 17.57200 4.63000 -1.94300 1.000 H63 H 18.33800 4.63100 0.39300 1.000 H64 H 17.05400 3.50500 2.12900 1.000 H65 H 15.07800 2.17600 2.78700 1.000 H66 H 13.01600 1.04400 2.17600 1.000 H67 H 9.05800 0.22900 -0.47000 1.000 H68 H 9.96800 -1.27100 -0.76800 1.000 H69 H 9.13700 -2.20100 1.37500 1.000 H70 H 8.22700 -0.70000 1.67300 1.000 H71 H 7.47100 -1.71300 -0.85300 1.000 H72 H 4.85200 -2.29500 -0.60700 1.000 H73 H 5.76100 -3.79500 -0.90500 1.000 H74 H 4.93100 -4.72500 1.23800 1.000 H75 H 4.02100 -3.22400 1.53600 1.000 H76 H 3.26500 -4.23600 -0.99000 1.000 H77 H 0.92000 -6.61000 -0.07600 1.000 H78 H 1.54200 -4.41100 -1.86600 1.000 H79 H 0.34400 -4.77400 2.28900 1.000 H80 H -1.38200 -4.55900 1.91100 1.000 H81 H -0.62100 -6.15600 1.71900 1.000 H82 H 0.46900 -2.99700 -0.95100 1.000 H83 H -0.65600 -2.66200 0.38700 1.000 H84 H 1.05600 -3.00700 0.73000 1.000 H85 H -1.03600 -4.81900 -1.76000 1.000 H86 H -1.52100 -6.12900 -0.65600 1.000 H87 H -4.60800 -6.12300 0.05600 1.000 H88 H -7.53200 -3.93200 0.40000 1.000 H89 H -7.62500 -0.14700 -1.45100 1.000 H90 H -8.57400 -1.00300 -0.21100 1.000 H91 H -7.51100 0.47100 1.53800 1.000 H92 H -9.48600 1.20600 -0.48000 1.000 H93 H -12.53500 1.40400 3.33900 1.000 H94 H -10.60900 -0.81900 2.19100 1.000 H95 H -8.33600 3.10500 -1.24700 1.000 H96 H -8.65900 4.95700 0.27800 1.000 H97 H -6.78700 3.21600 1.40600 1.000 H98 H -5.16500 2.52100 -1.93800 1.000 H99 H -6.29800 8.03400 1.33400 1.000 H100 H -3.31700 6.88700 -2.86800 1.000 H101 H -3.44200 8.42400 -2.20000 1.000