REMARK  Name = BDB022067
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.906   0.921   1.801  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.051   0.856   0.703  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1        1.388   0.805   0.966  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        2.186   1.293  -0.237  0.00  0.00    +0.029 C 
ATOM      5  C   LIG    1        1.905   0.447  -1.492  0.00  0.00    +0.048 C 
ATOM      6  C   LIG    1        0.525  -0.234  -1.446  0.00  0.00    +0.029 C 
ATOM      7  C   LIG    1       -0.490   0.598  -0.672  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -0.526   0.868   2.968  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        2.980  -0.593  -1.691  0.00  0.00    +0.083 A 
ATOM     10  S   LIG    1        3.743  -0.773  -3.219  0.00  0.00    -0.072 S 
ATOM     11  C   LIG    1        4.712  -2.048  -2.587  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        4.380  -2.247  -1.246  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1        5.054  -3.252  -0.522  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1        6.035  -4.024  -1.152  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        6.351  -3.807  -2.490  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        5.696  -2.817  -3.230  0.00  0.00    +0.017 A 
ATOM     17  N   LIG    1        3.391  -1.413  -0.750  0.00  0.00    -0.244 NA
ENDBRANCH   5   9
BRANCH   1  23
ATOM     18  C   LIG    1       -4.222   2.285   0.620  0.00  0.00    +0.138 A 
ATOM     19  C   LIG    1       -5.095   1.324   1.172  0.00  0.00    +0.101 A 
ATOM     20 BR   LIG    1       -6.980   1.486   0.880  0.00  0.00    -0.043 Br
ATOM     21  C   LIG    1       -4.603   0.253   1.948  0.00  0.00    +0.138 A 
ATOM     22  C   LIG    1       -3.226   0.138   2.144  0.00  0.00    +0.060 A 
ATOM     23  C   LIG    1       -2.359   1.070   1.566  0.00  0.00    +0.044 A 
ATOM     24  C   LIG    1       -2.849   2.152   0.827  0.00  0.00    +0.060 A 
BRANCH  18  26
ATOM     25  C   LIG    1       -3.956   4.376  -0.514  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -4.790   3.299  -0.109  0.00  0.00    -0.494 OA
ENDBRANCH  18  26
BRANCH  21  27
ATOM     27  O   LIG    1       -5.525  -0.625   2.457  0.00  0.00    -0.494 OA
ATOM     28  C   LIG    1       -5.064  -1.618   3.365  0.00  0.00    +0.277 C 
ENDBRANCH  21  27
ENDBRANCH   1  23
TORSDOF 4