REMARK  Name = BDB046969
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.459   3.285  -0.467  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -0.660   2.106  -0.178  0.00  0.00    +0.246 C 
ATOM      3  C   LIG    1        0.479   1.156  -0.092  0.00  0.00    +0.061 A 
ATOM      4  C   LIG    1        0.379  -0.252  -0.124  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        1.521  -1.072  -0.060  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1        2.794  -0.470   0.043  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1        2.908   0.918   0.071  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        1.072  -2.415  -0.124  0.00  0.00    +0.039 A 
ATOM      9  I   LIG    1        2.233  -4.118  -0.080  0.00  0.00    -0.042 I 
ATOM     10  C   LIG    1       -0.293  -2.415  -0.227  0.00  0.00    +0.101 A 
ATOM     11  N   LIG    1       -0.703  -1.107  -0.222  0.00  0.00    -0.344 N 
ATOM     12  C   LIG    1       -2.098  -0.710  -0.288  0.00  0.00    +0.140 C 
ATOM     13  C   LIG    1       -2.405   0.463   0.625  0.00  0.00    +0.126 C 
ATOM     14  C   LIG    1        1.770   1.712   0.000  0.00  0.00    +0.015 A 
ATOM     15  N   LIG    1       -1.948   1.718   0.072  0.00  0.00    -0.310 N 
ATOM     16  H   LIG    1       -2.593   2.501   0.054  0.00  0.00    +0.149 HD
ENDROOT
TORSDOF 0