REMARK  Name = BDB047901
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.489   0.440   0.398  0.00  0.00    +0.146 A 
ATOM      2  C   LIG    1       -1.384  -0.269  -0.118  0.00  0.00    +0.120 A 
ATOM      3  C   LIG    1       -1.625  -1.428  -0.865  0.00  0.00    +0.068 A 
ATOM      4  C   LIG    1       -0.461  -2.150  -1.401  0.00  0.00    +0.260 A 
ATOM      5  N   LIG    1        0.765  -1.627  -1.085  0.00  0.00    -0.306 N 
ATOM      6  H   LIG    1        1.547  -2.106  -1.504  0.00  0.00    +0.170 HD
ATOM      7  C   LIG    1        0.930  -0.481  -0.344  0.00  0.00    +0.142 A 
ATOM      8  O   LIG    1       -0.576  -3.154  -2.096  0.00  0.00    -0.267 OA
ATOM      9  C   LIG    1       -2.921  -1.891  -1.108  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -4.004  -1.185  -0.595  0.00  0.00    +0.004 A 
ATOM     11  N   LIG    1       -0.071   0.192   0.122  0.00  0.00    -0.225 NA
ATOM     12  C   LIG    1       -3.790  -0.025   0.155  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   7  13
ATOM     13  C   LIG    1        2.326  -0.020  -0.107  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        2.551   1.346   0.116  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1        3.845   1.823   0.341  0.00  0.00    +0.016 A 
ATOM     16  C   LIG    1        4.915   0.931   0.353  0.00  0.00    +0.018 A 
ATOM     17 BR   LIG    1        6.667   1.572   0.660  0.00  0.00    -0.050 Br
ATOM     18  C   LIG    1        4.703  -0.432   0.148  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        3.408  -0.910  -0.078  0.00  0.00    +0.012 A 
ENDBRANCH   7  13
BRANCH   1  21
ATOM     20  C   LIG    1       -3.276   2.295   1.686  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1       -2.193   1.571   1.119  0.00  0.00    -0.493 OA
ENDBRANCH   1  21
TORSDOF 2