REMARK  Name = BDB052581
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.871   1.479   0.313  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1        0.392   1.135   0.582  0.00  0.00    -0.215 NA
ATOM      3  C   LIG    1        0.728  -0.161   0.423  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1       -0.188  -1.112   0.007  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1       -1.484  -0.672  -0.242  0.00  0.00    +0.142 A 
ATOM      6  N   LIG    1       -1.816   0.627  -0.095  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -3.086   3.107   0.445  0.00  0.00    +0.093 C 
ATOM      8  S   LIG    1       -1.279   3.193   0.521  0.00  0.00    -0.089 S 
ENDBRANCH   1   8
BRANCH   4   9
ATOM      9  C   LIG    1        0.186  -2.514  -0.202  0.00  0.00    +0.343 C 
ATOM     10  O   LIG    1        1.121  -2.937  -0.852  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -0.655  -3.348   0.446  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1       -0.266  -4.236   0.277  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   4   9
BRANCH   5  13
ATOM     13  N   LIG    1       -2.469  -1.591  -0.688  0.00  0.00    -0.299 N 
ATOM     14  H   LIG    1       -2.414  -2.444  -0.130  0.00  0.00    +0.154 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -3.774  -1.345  -1.163  0.00  0.00    +0.032 A 
ATOM     16  C   LIG    1       -4.122  -0.181  -1.858  0.00  0.00    +0.023 A 
ATOM     17  C   LIG    1       -5.417   0.004  -2.354  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1       -6.380  -0.985  -2.179  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -6.045  -2.163  -1.518  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -4.750  -2.344  -1.024  0.00  0.00    +0.023 A 
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   3  21
ATOM     21  S   LIG    1        2.404  -0.578   0.900  0.00  0.00    -0.100 S 
BRANCH  21  22
ATOM     22  C   LIG    1        3.205   1.056   0.777  0.00  0.00    +0.111 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.691   0.952   1.021  0.00  0.00    -0.037 A 
ATOM     24  C   LIG    1        5.568   0.656  -0.033  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        6.941   0.551   0.195  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        7.451   0.736   1.478  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.590   1.022   2.536  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        5.216   1.127   2.310  0.00  0.00    +0.004 A 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 8