REMARK  Name = BDB045116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.370   2.518   0.598  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -1.839   1.516   0.160  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1       -0.646   1.421  -0.545  0.00  0.00    -0.261 N 
ATOM      4  C   LIG    1       -0.234   0.036  -0.721  0.00  0.00    +0.189 C 
ATOM      5  C   LIG    1        1.145  -0.217  -0.123  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        2.122   0.802  -0.269  0.00  0.00    -0.037 A 
ATOM      7  C   LIG    1        1.718   2.088  -0.952  0.00  0.00    +0.054 C 
ATOM      8  C   LIG    1        3.431   0.614   0.193  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        3.773  -0.579   0.822  0.00  0.00    +0.018 A 
ATOM     10 BR   LIG    1        5.535  -0.834   1.458  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1        2.826  -1.587   0.988  0.00  0.00    +0.016 A 
ATOM     12  C   LIG    1        1.522  -1.409   0.513  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -1.417  -0.732  -0.202  0.00  0.00    +0.019 A 
ATOM     14  C   LIG    1       -1.721  -2.085  -0.258  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1       -2.933  -2.525   0.288  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -3.840  -1.615   0.859  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -3.556  -0.250   0.876  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        0.329   2.499  -0.467  0.00  0.00    +0.116 C 
ATOM     19  C   LIG    1       -2.352   0.155   0.329  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   4  20
ATOM     20  O   LIG    1       -0.165  -0.172  -2.119  0.00  0.00    -0.364 OA
ATOM     21  H   LIG    1       -0.634   0.598  -2.478  0.00  0.00    +0.213 HD
ENDBRANCH   4  20
TORSDOF 1