REMARK  Name = BDB031321
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.085   1.805   1.896  0.00  0.00    +0.059 S 
ATOM      2  O   LIG    1       -0.915   2.922   0.995  0.00  0.00    -0.153 OA
ATOM      3  O   LIG    1       -1.304   1.985   3.313  0.00  0.00    -0.153 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -2.387   0.765   1.281  0.00  0.00    +0.107 A 
ATOM      5  C   LIG    1       -2.943   1.033   0.023  0.00  0.00    +0.056 A 
ATOM      6  C   LIG    1       -3.947   0.188  -0.381  0.00  0.00    +0.069 A 
ATOM      7  C   LIG    1       -4.400  -0.870   0.408  0.00  0.00    +0.067 A 
ATOM      8  N   LIG    1       -5.412  -1.519  -0.288  0.00  0.00    -0.306 N 
ATOM      9  H   LIG    1       -5.950  -2.316   0.011  0.00  0.00    +0.170 HD
ATOM     10  C   LIG    1       -5.604  -0.871  -1.517  0.00  0.00    +0.325 A 
ATOM     11  O   LIG    1       -6.410  -1.169  -2.379  0.00  0.00    -0.247 OA
ATOM     12  C   LIG    1       -3.876  -1.141   1.650  0.00  0.00    +0.030 A 
ATOM     13  N   LIG    1       -4.683   0.187  -1.560  0.00  0.00    -0.306 N 
ATOM     14  H   LIG    1       -4.609   0.830  -2.332  0.00  0.00    +0.170 HD
ATOM     15  C   LIG    1       -2.849  -0.301   2.094  0.00  0.00    +0.030 A 
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  N   LIG    1        0.249   0.800   1.747  0.00  0.00    -0.187 NA
ATOM     17  H   LIG    1        0.783   0.693   2.609  0.00  0.00    +0.148 HD
BRANCH  16  23
ATOM     18  C   LIG    1        5.112  -1.447  -1.848  0.00  0.00    +0.109 C 
ATOM     19  C   LIG    1        4.938  -0.322  -0.859  0.00  0.00    +0.212 C 
ATOM     20  N   LIG    1        3.651  -0.092  -0.386  0.00  0.00    -0.302 N 
ATOM     21  C   LIG    1        2.502  -0.936  -0.709  0.00  0.00    +0.109 C 
ATOM     22  C   LIG    1        1.392  -0.805   0.324  0.00  0.00    +0.039 C 
ATOM     23  C   LIG    1        0.920   0.647   0.447  0.00  0.00    +0.079 C 
ATOM     24  C   LIG    1        2.061   1.664   0.315  0.00  0.00    +0.039 C 
ATOM     25  C   LIG    1        3.431   1.031   0.525  0.00  0.00    +0.109 C 
ATOM     26  O   LIG    1        5.908   0.343  -0.497  0.00  0.00    -0.276 OA
ENDBRANCH  16  23
ENDBRANCH   1  16
TORSDOF 3