REMARK  Name = BDB045611
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.929   2.557   0.262  0.00  0.00    +0.129 C 
ATOM      2  N   LIG    1       -2.255   1.131   0.214  0.00  0.00    -0.333 N 
ATOM      3  C   LIG    1       -1.309   0.127  -0.060  0.00  0.00    +0.040 A 
ATOM      4  C   LIG    1        0.112   0.444  -0.116  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1        1.028  -0.498  -0.392  0.00  0.00    +0.051 A 
ATOM      6  N   LIG    1        0.628  -1.787  -0.621  0.00  0.00    -0.322 N 
ATOM      7  H   LIG    1        1.311  -2.499  -0.847  0.00  0.00    +0.169 HD
ATOM      8  C   LIG    1       -0.677  -2.200  -0.590  0.00  0.00    +0.254 A 
ATOM      9  O   LIG    1       -0.988  -3.366  -0.814  0.00  0.00    -0.268 OA
ATOM     10  C   LIG    1       -1.691  -1.153  -0.275  0.00  0.00    +0.038 A 
ATOM     11  C   LIG    1       -3.123  -1.595  -0.205  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -4.003  -0.571   0.508  0.00  0.00    +0.024 C 
ATOM     13  C   LIG    1       -3.689   0.841   0.029  0.00  0.00    +0.105 C 
ENDROOT
BRANCH   5  14
ATOM     14  C   LIG    1        2.467  -0.196  -0.443  0.00  0.00    -0.002 A 
ATOM     15  C   LIG    1        3.359  -0.871   0.403  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1        4.728  -0.595   0.356  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1        5.211   0.355  -0.542  0.00  0.00    +0.018 A 
ATOM     18 BR   LIG    1        7.062   0.729  -0.607  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1        4.338   1.032  -1.392  0.00  0.00    +0.016 A 
ATOM     20  C   LIG    1        2.969   0.756  -1.343  0.00  0.00    +0.011 A 
ENDBRANCH   5  14
TORSDOF 1