REMARK  Name = BDB003980
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.846   1.851  -1.541  0.00  0.00    +0.154 C 
ATOM      2  N   LIG    1        2.063   0.814  -0.936  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        2.528  -0.328  -0.247  0.00  0.00    +0.083 A 
ATOM      4  C   LIG    1        1.383  -1.009   0.210  0.00  0.00    +0.072 A 
ATOM      5  C   LIG    1        1.459  -2.166   0.966  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        2.724  -2.668   1.258  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1        3.876  -2.011   0.797  0.00  0.00    +0.016 A 
ATOM      8  N   LIG    1        0.238  -0.309  -0.220  0.00  0.00    -0.280 N 
ATOM      9  C   LIG    1        3.792  -0.829   0.040  0.00  0.00    +0.039 A 
ATOM     10  I   LIG    1        5.608   0.005  -0.550  0.00  0.00    -0.042 I 
ATOM     11  C   LIG    1        0.655   0.850  -0.893  0.00  0.00    +0.331 A 
ATOM     12  O   LIG    1       -0.060   1.728  -1.345  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   8  13
ATOM     13  C   LIG    1       -1.138  -0.652   0.124  0.00  0.00    +0.178 C 
ATOM     14  C   LIG    1       -1.493   0.086   1.422  0.00  0.00    +0.242 C 
ATOM     15  O   LIG    1       -1.221  -0.389   2.527  0.00  0.00    -0.273 OA
ATOM     16  N   LIG    1       -1.950   1.369   1.331  0.00  0.00    -0.255 N 
ATOM     17  H   LIG    1       -1.782   1.831   2.220  0.00  0.00    +0.158 HD
ATOM     18  C   LIG    1       -3.276   1.581   1.091  0.00  0.00    +0.219 C 
ATOM     19  O   LIG    1       -3.930   2.285   1.859  0.00  0.00    -0.275 OA
ATOM     20  C   LIG    1       -3.929   0.849  -0.053  0.00  0.00    +0.096 C 
ATOM     21  C   LIG    1       -3.002   0.625  -1.235  0.00  0.00    +0.012 C 
ATOM     22  C   LIG    1       -2.117  -0.605  -1.060  0.00  0.00    +0.035 C 
ENDBRANCH   8  13
TORSDOF 1