REMARK  Name = BDB058842
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.312   0.189  -1.720  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1        0.222  -0.531  -0.729  0.00  0.00    +0.259 C 
ATOM      3  N   LIG    1        1.337  -0.971  -0.034  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        1.246  -1.163   0.966  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -1.102  -0.942  -0.190  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1       -2.220  -0.156  -0.509  0.00  0.00    +0.021 A 
ATOM      7  C   LIG    1       -3.503  -0.485  -0.038  0.00  0.00    -0.014 A 
ATOM      8  C   LIG    1       -3.630  -1.633   0.761  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -2.524  -2.429   1.073  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -1.260  -2.088   0.596  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  C   LIG    1       -4.674   0.345  -0.378  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1       -5.590   0.774   0.597  0.00  0.00    +0.131 A 
ATOM     13  F   LIG    1       -5.413   0.441   1.885  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1       -6.696   1.560   0.273  0.00  0.00    +0.039 A 
ATOM     15  C   LIG    1       -6.915   1.938  -1.048  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1       -6.026   1.527  -2.039  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -4.918   0.739  -1.707  0.00  0.00    +0.011 A 
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  N   LIG    1        2.657  -0.257  -0.408  0.00  0.00    -0.108 NA
ATOM     19  H   LIG    1        2.499   0.343  -1.235  0.00  0.00    +0.172 HD
BRANCH  18  20
ATOM     20  S   LIG    1        3.275   0.726   0.853  0.00  0.00    +0.074 S 
ATOM     21  O   LIG    1        3.067   2.102   0.461  0.00  0.00    -0.152 OA
ATOM     22  O   LIG    1        2.754   0.196   2.098  0.00  0.00    -0.152 OA
BRANCH  20  23
ATOM     23  C   LIG    1        5.005   0.356   0.761  0.00  0.00    +0.107 A 
ATOM     24  C   LIG    1        5.494  -0.793   1.388  0.00  0.00    +0.028 A 
ATOM     25  C   LIG    1        6.859  -1.075   1.335  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        7.726  -0.207   0.668  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        7.233   0.946   0.054  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.870   1.235   0.102  0.00  0.00    +0.028 A 
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 5