REMARK  Name = BDB048272
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.334   2.313  -3.070  0.00  0.00    +0.140 C 
ATOM      2  N   LIG    1        0.540   1.620  -2.078  0.00  0.00    -0.249 N 
ATOM      3  C   LIG    1        1.117   0.799  -1.142  0.00  0.00    +0.168 C 
ATOM      4  N   LIG    1        2.395   0.607  -1.097  0.00  0.00    -0.226 NA
ATOM      5  S   LIG    1       -0.111   0.116  -0.100  0.00  0.00    -0.049 S 
ATOM      6  C   LIG    1       -1.382   0.933  -0.919  0.00  0.00    +0.078 C 
ATOM      7  C   LIG    1       -2.699   0.876  -0.675  0.00  0.00    +0.028 C 
ATOM      8  C   LIG    1       -0.829   1.752  -2.034  0.00  0.00    +0.259 C 
ATOM      9  O   LIG    1       -1.520   2.430  -2.782  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1        2.944  -0.238  -0.126  0.00  0.00    +0.067 A 
ATOM     11  C   LIG    1        3.116  -1.600  -0.390  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1        3.686  -2.441   0.570  0.00  0.00    +0.017 A 
ATOM     13  C   LIG    1        4.097  -1.912   1.792  0.00  0.00    +0.018 A 
ATOM     14 BR   LIG    1        4.869  -3.045   3.093  0.00  0.00    -0.050 Br
ATOM     15  C   LIG    1        3.951  -0.552   2.059  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1        3.381   0.284   1.095  0.00  0.00    +0.029 A 
ENDBRANCH   4  10
BRANCH   7  17
ATOM     17  C   LIG    1       -3.357   0.095   0.378  0.00  0.00    -0.021 A 
ATOM     18  C   LIG    1       -3.108   0.330   1.730  0.00  0.00    +0.027 A 
ATOM     19  C   LIG    1       -3.785  -0.434   2.667  0.00  0.00    +0.111 A 
ATOM     20  N   LIG    1       -4.682  -1.391   2.349  0.00  0.00    -0.263 NA
ATOM     21  C   LIG    1       -4.914  -1.592   1.035  0.00  0.00    +0.111 A 
ATOM     22  C   LIG    1       -4.288  -0.881   0.024  0.00  0.00    +0.027 A 
ENDBRANCH   7  17
TORSDOF 2