REMARK  Name = BDB035254
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        1.498   0.178  -2.652  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        0.912   0.894  -3.766  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        2.351  -0.972  -2.871  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1  12
ATOM      4  C   LIG    1       -6.013   1.201   0.620  0.00  0.00    +0.109 C 
ATOM      5  C   LIG    1       -5.207   0.026   1.108  0.00  0.00    +0.213 C 
ATOM      6  N   LIG    1       -3.961  -0.131   0.555  0.00  0.00    -0.293 N 
ATOM      7  C   LIG    1       -3.345   0.719  -0.461  0.00  0.00    +0.143 C 
ATOM      8  C   LIG    1       -2.007   0.089  -0.679  0.00  0.00    -0.024 A 
ATOM      9  C   LIG    1       -1.871  -1.047   0.131  0.00  0.00    -0.025 A 
ATOM     10  C   LIG    1       -0.724  -1.823   0.100  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        0.308  -1.443  -0.761  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1        0.177  -0.289  -1.557  0.00  0.00    +0.109 A 
ATOM     13  C   LIG    1       -0.992   0.483  -1.535  0.00  0.00    +0.034 A 
ATOM     14  C   LIG    1       -3.106  -1.246   0.953  0.00  0.00    +0.143 C 
ATOM     15  O   LIG    1       -5.653  -0.743   1.958  0.00  0.00    -0.276 OA
ENDBRANCH   1  12
BRANCH   1  16
ATOM     16  N   LIG    1        2.354   1.328  -1.764  0.00  0.00    -0.214 N 
ATOM     17  H   LIG    1        2.037   2.273  -1.978  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  C   LIG    1        2.771   1.058  -0.429  0.00  0.00    +0.072 A 
ATOM     19  C   LIG    1        3.613  -0.012  -0.077  0.00  0.00    +0.072 A 
ATOM     20  C   LIG    1        4.021  -0.260   1.247  0.00  0.00    +0.038 A 
ATOM     21  C   LIG    1        4.858  -1.421   1.195  0.00  0.00    +0.067 A 
ATOM     22  C   LIG    1        4.939  -1.835  -0.113  0.00  0.00    +0.103 A 
ATOM     23 CL   LIG    1        5.637  -2.200   2.492  0.00  0.00    -0.081 Cl
ATOM     24  C   LIG    1        3.539   0.628   2.235  0.00  0.00    +0.052 A 
ATOM     25 CL   LIG    1        3.999   0.364   3.860  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1        2.709   1.702   1.911  0.00  0.00    +0.022 A 
ATOM     27  N   LIG    1        4.197  -0.977  -0.871  0.00  0.00    -0.358 N 
ATOM     28  H   LIG    1        4.032  -1.060  -1.871  0.00  0.00    +0.165 HD
ATOM     29  C   LIG    1        2.335   1.914   0.589  0.00  0.00    +0.028 A 
ENDBRANCH  16  18
ENDBRANCH   1  16
TORSDOF 3