REMARK  Name = BDB012339
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.860  -0.624   1.121  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        0.275  -1.240   0.587  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1        1.054  -1.599   1.670  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        0.334  -1.193   2.799  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1       -0.822  -0.612   2.490  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1       -4.084   1.083   0.461  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -3.012   0.514   1.151  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1       -1.966  -0.039   0.415  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1       -1.962  -0.034  -0.946  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1       -3.013   0.522  -1.584  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1       -4.088   1.089  -0.932  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1       -6.200   2.207   0.625  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1       -5.237   1.692   1.162  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1       -5.129   1.628   2.499  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1       -5.945   2.059   2.830  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1        0.434  -1.380  -0.736  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1        1.688  -1.881  -1.205  0.00  0.00    +0.269 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.744  -0.805  -1.247  0.00  0.00    +0.025 A 
ATOM     19  C   LIG    1        4.050  -1.084  -0.832  0.00  0.00    +0.132 A 
ATOM     20  F   LIG    1        4.356  -2.305  -0.369  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1        5.049  -0.119  -0.880  0.00  0.00    +0.077 A 
ATOM     22  C   LIG    1        4.737   1.145  -1.359  0.00  0.00    +0.126 A 
ATOM     23  F   LIG    1        5.691   2.084  -1.410  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        3.450   1.454  -1.788  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1        2.453   0.478  -1.737  0.00  0.00    +0.012 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 6