REMARK  Name = BDB047661
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.995   2.655   1.836  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -1.865   2.410   1.465  0.00  0.00    +0.245 C 
ATOM      3  C   LIG    1       -1.402   1.170   0.829  0.00  0.00    +0.045 A 
ATOM      4  C   LIG    1       -2.095   0.033   0.504  0.00  0.00    -0.030 A 
ATOM      5  C   LIG    1       -3.536  -0.293   0.726  0.00  0.00    +0.036 C 
ATOM      6  C   LIG    1       -3.717  -1.492  -0.219  0.00  0.00    +0.009 C 
ATOM      7  C   LIG    1       -2.356  -2.195  -0.307  0.00  0.00    +0.038 C 
ATOM      8  C   LIG    1       -1.417  -1.042  -0.086  0.00  0.00    -0.020 A 
ATOM      9  C   LIG    1       -0.045  -0.924  -0.341  0.00  0.00    +0.051 A 
ATOM     10  C   LIG    1        0.675   0.237  -0.026  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1        2.033   0.016  -0.420  0.00  0.00    +0.009 A 
ATOM     12  C   LIG    1        2.107  -1.270  -0.958  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        3.297  -1.822  -1.448  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        4.451  -1.035  -1.386  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1        4.405   0.250  -0.853  0.00  0.00    +0.019 A 
ATOM     16 BR   LIG    1        5.987   1.287  -0.783  0.00  0.00    -0.050 Br
ATOM     17  C   LIG    1        3.211   0.792  -0.366  0.00  0.00    +0.026 A 
ATOM     18  N   LIG    1        0.844  -1.812  -0.895  0.00  0.00    -0.354 N 
ATOM     19  H   LIG    1        0.601  -2.737  -1.217  0.00  0.00    +0.166 HD
ATOM     20  C   LIG    1       -0.028   1.300   0.572  0.00  0.00    -0.008 A 
ATOM     21  C   LIG    1        0.436   2.650   1.035  0.00  0.00    +0.141 C 
ATOM     22  N   LIG    1       -0.769   3.239   1.562  0.00  0.00    -0.307 N 
ATOM     23  H   LIG    1       -0.845   4.158   1.975  0.00  0.00    +0.149 HD
ENDROOT
TORSDOF 0