REMARK  Name = BDB003979
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.258   2.018  -1.871  0.00  0.00    +0.154 C 
ATOM      2  N   LIG    1        2.324   1.181  -1.179  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        2.595   0.013  -0.430  0.00  0.00    +0.083 A 
ATOM      4  C   LIG    1        1.361  -0.427   0.088  0.00  0.00    +0.072 A 
ATOM      5  C   LIG    1        1.250  -1.542   0.899  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        2.413  -2.251   1.189  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1        3.650  -1.834   0.672  0.00  0.00    +0.016 A 
ATOM      8  N   LIG    1        0.353   0.449  -0.353  0.00  0.00    -0.280 N 
ATOM      9  C   LIG    1        3.757  -0.694  -0.144  0.00  0.00    +0.039 A 
ATOM     10  I   LIG    1        5.675  -0.231  -0.815  0.00  0.00    -0.042 I 
ATOM     11  C   LIG    1        0.946   1.467  -1.119  0.00  0.00    +0.331 A 
ATOM     12  O   LIG    1        0.365   2.406  -1.642  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   8  13
ATOM     13  C   LIG    1       -1.064   0.423  -0.032  0.00  0.00    +0.178 C 
ATOM     14  C   LIG    1       -1.306   0.622   1.476  0.00  0.00    +0.242 C 
ATOM     15  O   LIG    1       -0.447   1.035   2.256  0.00  0.00    -0.273 OA
ATOM     16  N   LIG    1       -2.567   0.359   1.982  0.00  0.00    -0.255 N 
ATOM     17  H   LIG    1       -2.604   0.423   2.992  0.00  0.00    +0.158 HD
ATOM     18  C   LIG    1       -3.816   0.229   1.417  0.00  0.00    +0.219 C 
ATOM     19  O   LIG    1       -4.791   0.041   2.142  0.00  0.00    -0.275 OA
ATOM     20  C   LIG    1       -3.962   0.383  -0.075  0.00  0.00    +0.096 C 
ATOM     21  C   LIG    1       -3.220  -0.663  -0.893  0.00  0.00    +0.012 C 
ATOM     22  C   LIG    1       -1.741  -0.851  -0.552  0.00  0.00    +0.035 C 
ENDBRANCH   8  13
TORSDOF 1