REMARK  Name = BDB061229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.264   1.405   0.810  0.00  0.00    +0.142 A 
ATOM      2  N   LIG    1       -2.415   0.497   0.202  0.00  0.00    -0.230 N 
ATOM      3  C   LIG    1       -2.546  -0.657   0.929  0.00  0.00    +0.174 A 
ATOM      4  C   LIG    1       -1.787  -1.830   0.574  0.00  0.00    +0.043 A 
ATOM      5  C   LIG    1       -0.928  -1.736  -0.534  0.00  0.00    +0.058 A 
ATOM      6  N   LIG    1       -0.846  -0.490  -1.248  0.00  0.00    -0.284 N 
ATOM      7  C   LIG    1       -0.175  -2.865  -0.886  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1       -0.283  -4.052  -0.152  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.141  -4.129   0.941  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -1.895  -3.017   1.306  0.00  0.00    +0.013 A 
ATOM     11  N   LIG    1       -3.400  -0.475   1.911  0.00  0.00    -0.129 NA
ATOM     12  C   LIG    1       -1.572   0.661  -0.897  0.00  0.00    +0.337 A 
ATOM     13  O   LIG    1       -1.502   1.751  -1.447  0.00  0.00    -0.246 OA
ATOM     14  N   LIG    1       -3.850   0.818   1.837  0.00  0.00    -0.134 NA
ENDROOT
BRANCH   1  16
ATOM     15  C   LIG    1       -4.484   3.563   1.193  0.00  0.00    +0.012 C 
ATOM     16  C   LIG    1       -3.461   2.811   0.353  0.00  0.00    +0.073 C 
ENDBRANCH   1  16
BRANCH   6  17
ATOM     17  C   LIG    1        0.005  -0.387  -2.443  0.00  0.00    +0.222 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.513  -0.244  -2.180  0.00  0.00    +0.237 C 
ATOM     19  N   LIG    1        1.833   0.158  -0.897  0.00  0.00    -0.284 N 
ATOM     20  H   LIG    1        1.054   0.280  -0.263  0.00  0.00    +0.155 HD
ATOM     21  O   LIG    1        2.309  -0.433  -3.098  0.00  0.00    -0.274 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.112   0.390  -0.354  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1        3.172   0.768   0.995  0.00  0.00    +0.024 A 
ATOM     24  C   LIG    1        4.401   1.016   1.613  0.00  0.00    +0.017 A 
ATOM     25  C   LIG    1        5.579   0.885   0.883  0.00  0.00    +0.018 A 
ATOM     26 BR   LIG    1        7.242   1.218   1.714  0.00  0.00    -0.050 Br
ATOM     27  C   LIG    1        5.534   0.511  -0.456  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        4.302   0.264  -1.073  0.00  0.00    +0.024 A 
ENDBRANCH  19  22
ENDBRANCH  17  18
ENDBRANCH   6  17
TORSDOF 4