# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'CAJ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N0 N -7.61600 -7.08900 1.09300 1.000 C1 C -7.81300 -6.52000 -0.08200 1.000 N2 N -7.54100 -5.25300 -0.30800 1.000 C3 C -7.04900 -4.48300 0.65700 1.000 C4 C -6.82100 -5.04000 1.92600 1.000 C5 C -7.12700 -6.39800 2.11800 1.000 N6 N -6.92400 -7.00300 3.34600 1.000 N7 N -6.32400 -4.05500 2.71100 1.000 C8 C -6.23400 -2.95500 2.02200 1.000 N9 N -6.66900 -3.16700 0.74800 1.000 C10 C -6.72200 -2.17300 -0.32700 1.000 C11 C -8.11300 -1.49200 -0.37300 1.000 O12 O -9.02700 -2.25200 -1.16600 1.000 C13 C -7.78900 -0.13800 -1.05000 1.000 O14 O -8.08500 -0.19400 -2.44700 1.000 C15 C -6.27500 0.04300 -0.82600 1.000 O16 O -5.81700 -1.08200 -0.05500 1.000 C17 C -6.01400 1.34400 -0.06400 1.000 O18 O -4.60500 1.56200 0.03800 1.000 P19 P -9.12600 0.80300 -3.16300 1.000 O20 O -9.11300 0.54200 -4.75200 1.000 O21 O -10.60600 0.53700 -2.58800 1.000 O22 O -8.73600 2.20400 -2.89000 1.000 P23 P -3.96700 2.84100 0.78000 1.000 O24 O -2.36400 2.69500 0.81600 1.000 P25 P -1.20200 3.35600 1.71200 1.000 O26 O 0.20800 3.22000 0.94700 1.000 C27 C 1.41900 3.80200 1.43600 1.000 C28 C 2.56400 3.48300 0.47200 1.000 C29 C 3.85900 4.10600 0.99600 1.000 C30 C 5.01100 3.67500 0.12500 1.000 N31 N 5.96600 2.86500 0.62300 1.000 C32 C 7.02600 2.35700 -0.25100 1.000 C33 C 7.97200 1.46800 0.55700 1.000 C34 C 9.06300 0.94600 -0.34300 1.000 N35 N 10.01800 0.13600 0.15600 1.000 C36 C 11.07800 -0.37100 -0.71900 1.000 C37 C 12.02400 -1.26100 0.09000 1.000 O38 O -1.11800 2.59700 3.12900 1.000 O39 O -4.48700 2.91800 2.16400 1.000 O40 O -1.50500 4.78700 1.93600 1.000 O41 O -4.36700 4.18000 -0.01900 1.000 C42 C 2.73300 1.96600 0.36700 1.000 C43 C 2.24300 4.05700 -0.90900 1.000 O44 O 5.07900 4.05700 -1.02400 1.000 O45 O 9.08200 1.25500 -1.51500 1.000 C46 C 13.13200 -1.79100 -0.82400 1.000 C47 C 14.07800 -2.68100 -0.01500 1.000 C48 C 15.16800 -3.20200 -0.91500 1.000 O49 O 16.11900 -4.00900 -0.41900 1.000 C50 C 17.13800 -4.47300 -1.34400 1.000 O51 O 15.18700 -2.89400 -2.08300 1.000 C52 C 18.12700 -5.37500 -0.60200 1.000 O53 O 4.08800 3.67200 2.33800 1.000 H54 H -8.21200 -7.11800 -0.88800 1.000 H55 H -6.56600 -6.48800 4.08700 1.000 H56 H -7.13900 -7.94100 3.46700 1.000 H57 H -5.86900 -2.01300 2.40300 1.000 H58 H -6.48900 -2.63500 -1.28700 1.000 H59 H -8.50500 -1.34000 0.63200 1.000 H60 H -9.19200 -3.14400 -0.82900 1.000 H61 H -8.34600 0.66900 -0.57500 1.000 H62 H -5.75800 0.06700 -1.78600 1.000 H63 H -6.47300 2.17600 -0.59700 1.000 H64 H -6.44300 1.27100 0.93600 1.000 H65 H -9.71900 1.11000 -5.24900 1.000 H66 H -10.92800 -0.36400 -2.73200 1.000 H67 H 1.29800 4.88300 1.51100 1.000 H68 H 1.64700 3.39300 2.42000 1.000 H69 H 3.77400 5.19300 0.97400 1.000 H70 H 5.95100 2.61700 1.56100 1.000 H71 H 6.58300 1.77600 -1.06000 1.000 H72 H 7.58400 3.19500 -0.67000 1.000 H73 H 8.41600 2.04900 1.36600 1.000 H74 H 7.41500 0.63000 0.97500 1.000 H75 H 10.00300 -0.11200 1.09300 1.000 H76 H 10.63500 -0.95300 -1.52800 1.000 H77 H 11.63600 0.46700 -1.13700 1.000 H78 H 12.46700 -0.68000 0.89800 1.000 H79 H 11.46700 -2.09900 0.50800 1.000 H80 H -0.92200 1.65300 3.05900 1.000 H81 H -4.05800 4.19800 -0.93500 1.000 H82 H 1.81000 1.52200 -0.00600 1.000 H83 H 3.54900 1.73800 -0.31900 1.000 H84 H 2.96200 1.55700 1.35100 1.000 H85 H 2.22600 5.14600 -0.85500 1.000 H86 H 3.00600 3.74100 -1.62000 1.000 H87 H 1.26800 3.69500 -1.23600 1.000 H88 H 12.68800 -2.37200 -1.63300 1.000 H89 H 13.68900 -0.95300 -1.24200 1.000 H90 H 14.52100 -2.09900 0.79300 1.000 H91 H 13.52000 -3.51800 0.40300 1.000 H92 H 16.66800 -5.03600 -2.15000 1.000 H93 H 17.66900 -3.61700 -1.76000 1.000 H94 H 18.59700 -4.81200 0.20500 1.000 H95 H 17.59600 -6.23200 -0.18600 1.000 H96 H 18.89200 -5.72400 -1.29600 1.000 H97 H 4.17400 2.71400 2.43200 1.000