CELL   7.7840    8.2010   10.3800    90.000    90.000    96.500
C11      6    0.0140   -0.0420    0.0433
H11      1    0.1382   -0.0188    0.0598
C21      6   -0.0260   -0.1840    0.0598
H21      1   -0.1508   -0.2177   -0.0546
C31      6    0.0400   -0.1370   -0.1848
H31      1    0.1667   -0.1323   -0.1840
C41      6   -0.0070    0.0300   -0.2250
H41      1   -0.1316    0.0176   -0.2425
C51      6    0.0260    0.1590   -0.1232
H51      1    0.1507    0.1821   -0.1090
C61      6   -0.0470    0.3190   -0.1530
H61A     1   -0.1672    0.2959   -0.1778
H61B     1   -0.0407    0.3872   -0.0765
021      8    0.0610   -0.3140   -0.0003
O31      8   -0.0270   -0.2610   -0.2759
O11      8    0.0790    0.0860   -0.3424
O51      8   -0.0560    0.0990   -0.0053
O61      8    0.0480    0.4030   -0.2540
C12      6    0.5330    0.4550    0.3043
H12      1    0.6577    0.4616    0.3200
C22      6    0.4750    0.3178    0.2094
H22      1    0.3480    0.3058    0.2052
C32      6    0.5450    0.3630    0.0765
H32      1    0.6716    0.3753    0.0793
C42      6    0.4820    0.5260    0.0375
H42      1    0.3561    0.5139    0.0289
C52      6    0.5410    0.6574    0.1388
H52      1    0.6670    0.6830    0.1370
C62      6    0.4520    0.8150    0.1125
H62A     1    0.3341    0.7843    0.0847
H62B     1    0.4491    0.8778    0.1916
O22      8    0.5280    0.1660    0.2520
O32      8    0.4860    0.2330   -0.0081
O12      8    0.5630    0.5860   -0.0806
O52      8    0.4850    0.6070    0.2639
O62      8    0.5420    0.9140    0.0170
RGNR   4   3