REMARK  Name = BDB047874
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.677  -1.661   2.700  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.296  -1.075   1.693  0.00  0.00    +0.260 A 
ATOM      3  C   LIG    1        2.225  -0.642   0.640  0.00  0.00    +0.068 A 
ATOM      4  C   LIG    1        1.681   0.018  -0.464  0.00  0.00    +0.120 A 
ATOM      5  C   LIG    1        2.562   0.434  -1.474  0.00  0.00    +0.143 A 
ATOM      6  C   LIG    1        3.937   0.198  -1.380  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1        4.455  -0.464  -0.266  0.00  0.00    +0.004 A 
ATOM      8  N   LIG    1        0.299   0.265  -0.575  0.00  0.00    -0.225 NA
ATOM      9  C   LIG    1       -0.497  -0.128   0.368  0.00  0.00    +0.142 A 
ATOM     10  C   LIG    1        3.599  -0.887   0.750  0.00  0.00    +0.015 A 
ATOM     11  N   LIG    1       -0.027  -0.784   1.484  0.00  0.00    -0.306 N 
ATOM     12  H   LIG    1       -0.632  -1.095   2.225  0.00  0.00    +0.170 HD
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1       -1.970   0.128   0.262  0.00  0.00    +0.018 A 
ATOM     14  C   LIG    1       -2.895  -0.266   1.242  0.00  0.00    +0.014 A 
ATOM     15  C   LIG    1       -4.258   0.007   1.077  0.00  0.00    +0.039 A 
ATOM     16  C   LIG    1       -4.698   0.671  -0.062  0.00  0.00    +0.123 A 
ATOM     17  F   LIG    1       -6.004   0.928  -0.212  0.00  0.00    -0.205 F 
ATOM     18  C   LIG    1       -3.803   1.070  -1.043  0.00  0.00    +0.039 A 
ATOM     19  C   LIG    1       -2.442   0.799  -0.881  0.00  0.00    +0.014 A 
ENDBRANCH   9  13
BRANCH   5  20
ATOM     20  O   LIG    1        2.061   1.085  -2.572  0.00  0.00    -0.505 OA
ATOM     21  H   LIG    1        2.788   1.306  -3.173  0.00  0.00    +0.292 HD
ENDBRANCH   5  20
TORSDOF 2