REMARK  Name = BDB003000
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.380  -1.351  -2.760  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -1.152  -0.814  -1.987  0.00  0.00    +0.251 C 
ATOM      3  C   LIG    1       -0.830  -0.159  -0.663  0.00  0.00    +0.071 C 
ATOM      4  C   LIG    1        0.455  -0.131  -0.274  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        0.995   0.421   1.034  0.00  0.00    +0.210 C 
ATOM      6  O   LIG    1        0.421   0.999   1.933  0.00  0.00    -0.285 OA
ATOM      7  C   LIG    1        2.433   0.101   1.027  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1        2.694  -0.558  -0.178  0.00  0.00    +0.042 A 
ATOM      9  C   LIG    1        3.979  -0.955  -0.481  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1        4.986  -0.713   0.464  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1        4.700  -0.065   1.683  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        3.403   0.356   1.976  0.00  0.00    +0.013 A 
ATOM     13  N   LIG    1        1.555  -0.628  -0.964  0.00  0.00    -0.310 N 
ATOM     14  H   LIG    1        1.428  -1.224  -1.776  0.00  0.00    +0.152 HD
ATOM     15  C   LIG    1       -2.109   0.303  -0.100  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1       -3.089  -0.052  -1.040  0.00  0.00    +0.042 A 
ATOM     17  C   LIG    1       -4.435   0.215  -0.875  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1       -4.819   0.873   0.292  0.00  0.00    +0.017 A 
ATOM     19  C   LIG    1       -3.854   1.239   1.244  0.00  0.00    +0.019 A 
ATOM     20 BR   LIG    1       -4.409   2.133   2.819  0.00  0.00    -0.050 Br
ATOM     21  C   LIG    1       -2.494   0.958   1.057  0.00  0.00    +0.025 A 
ATOM     22  N   LIG    1       -2.520  -0.696  -2.132  0.00  0.00    -0.281 N 
ATOM     23  H   LIG    1       -3.018  -1.055  -2.933  0.00  0.00    +0.155 HD
ENDROOT
TORSDOF 0