REMARK  Name = BDB031669
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.191   2.386   0.581  0.00  0.00    -0.214 N 
ATOM      2  H   LIG    1       -0.561   2.991  -0.148  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.959   1.282   1.034  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -1.643   0.455   0.131  0.00  0.00    +0.070 A 
ATOM      5  C   LIG    1       -2.351  -0.679   0.547  0.00  0.00    +0.017 A 
ATOM      6  C   LIG    1       -2.891  -1.265  -0.624  0.00  0.00    +0.043 A 
ATOM      7  C   LIG    1       -2.520  -0.516  -1.710  0.00  0.00    +0.099 A 
ATOM      8 BR   LIG    1       -3.936  -2.823  -0.665  0.00  0.00    -0.048 Br
ATOM      9  C   LIG    1       -2.378  -0.993   1.922  0.00  0.00    +0.031 A 
ATOM     10  C   LIG    1       -1.693  -0.172   2.823  0.00  0.00    +0.043 A 
ATOM     11 CL   LIG    1       -1.718  -0.561   4.500  0.00  0.00    -0.083 Cl
ATOM     12  N   LIG    1       -1.763   0.524  -1.243  0.00  0.00    -0.358 N 
ATOM     13  H   LIG    1       -1.344   1.238  -1.822  0.00  0.00    +0.165 HD
ATOM     14  C   LIG    1       -0.987   0.945   2.389  0.00  0.00    +0.046 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1        1.493   2.294   0.600  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.962   3.428  -0.167  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        1.949   2.050   1.950  0.00  0.00    -0.150 OA
BRANCH  15  20
ATOM     18  C   LIG    1        2.162  -1.558  -0.474  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        1.925  -0.408   0.284  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1        1.819   0.830  -0.359  0.00  0.00    +0.110 A 
ATOM     21  C   LIG    1        1.989   0.937  -1.744  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        2.232  -0.212  -2.495  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1        2.312  -1.456  -1.863  0.00  0.00    +0.019 A 
BRANCH  18  25
ATOM     24  N   LIG    1        2.318  -3.878   0.675  0.00  0.00    -0.191 NA
ATOM     25  C   LIG    1        2.249  -2.838   0.165  0.00  0.00    +0.099 C 
ENDBRANCH  18  25
ENDBRANCH  15  20
ENDBRANCH   1  15
TORSDOF 4