REMARK  Name = BDB054531
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.259  -0.600   0.417  0.00  0.00    +0.103 C 
ATOM      2  C   LIG    1       -1.015  -1.542   0.356  0.00  0.00    +0.108 C 
ATOM      3  C   LIG    1       -1.315  -2.854   1.100  0.00  0.00    +0.095 C 
ATOM      4  N   LIG    1       -2.439  -3.613   0.536  0.00  0.00    -0.315 NA
ATOM      5  H   LIG    1       -2.101  -4.413   0.000  0.00  0.00    +0.122 HD
ATOM      6  C   LIG    1       -3.359  -2.815  -0.267  0.00  0.00    +0.084 C 
ATOM      7  C   LIG    1       -3.574  -1.425   0.326  0.00  0.00    +0.055 C 
ENDROOT
BRANCH   1   8
ATOM      8  C   LIG    1       -2.147   0.492  -0.661  0.00  0.00    -0.012 A 
ATOM      9  C   LIG    1       -1.554   1.735  -0.354  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1       -1.416   2.722  -1.328  0.00  0.00    +0.159 A 
ATOM     11  F   LIG    1       -0.846   3.890  -1.003  0.00  0.00    -0.202 F 
ATOM     12  C   LIG    1       -1.856   2.495  -2.623  0.00  0.00    +0.158 A 
ATOM     13  F   LIG    1       -1.721   3.442  -3.561  0.00  0.00    -0.202 F 
ATOM     14  C   LIG    1       -2.433   1.277  -2.960  0.00  0.00    +0.041 A 
ATOM     15  C   LIG    1       -2.572   0.280  -1.987  0.00  0.00    +0.009 A 
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  C   LIG    1        0.251  -0.909   0.841  0.00  0.00    +0.145 A 
ATOM     17  O   LIG    1        0.448  -0.839   2.184  0.00  0.00    -0.359 OA
ATOM     18  N   LIG    1        1.659  -0.229   2.443  0.00  0.00    -0.078 NA
ATOM     19  C   LIG    1        2.200   0.058   1.249  0.00  0.00    +0.115 A 
ATOM     20  C   LIG    1        1.332  -0.348   0.204  0.00  0.00    +0.076 A 
BRANCH  19  21
ATOM     21  C   LIG    1        3.483   0.744   1.147  0.00  0.00    +0.018 A 
ATOM     22  C   LIG    1        4.561   0.260   0.384  0.00  0.00    +0.030 A 
ATOM     23 BR   LIG    1        4.513  -1.395  -0.554  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1        5.759   0.982   0.317  0.00  0.00    +0.054 A 
ATOM     25  C   LIG    1        5.882   2.178   1.012  0.00  0.00    +0.124 A 
ATOM     26  F   LIG    1        7.030   2.864   0.944  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        4.836   2.671   1.779  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1        3.640   1.954   1.849  0.00  0.00    +0.014 A 
ENDBRANCH  19  21
ENDBRANCH   2  16
BRANCH   1  29
ATOM     29  O   LIG    1       -2.328   0.051   1.699  0.00  0.00    -0.383 OA
ATOM     30  H   LIG    1       -3.098   0.646   1.688  0.00  0.00    +0.211 HD
ENDBRANCH   1  29
TORSDOF 4