REMARK  Name = BDB032939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.872  -0.182  -0.381  0.00  0.00    +0.028 A 
ATOM      2  C   LIG    1       -0.750  -0.307  -1.220  0.00  0.00    +0.032 A 
ATOM      3  C   LIG    1        0.564  -0.466  -0.727  0.00  0.00    -0.004 A 
ATOM      4  C   LIG    1        0.741  -0.460   0.669  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -0.362  -0.321   1.521  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -1.648  -0.165   0.996  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        1.667  -0.657  -1.685  0.00  0.00    -0.017 A 
ATOM      8  C   LIG    1        1.985   0.339  -2.623  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1        3.043   0.169  -3.518  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        3.796  -1.002  -3.493  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1        3.490  -2.005  -2.576  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        2.432  -1.835  -1.681  0.00  0.00    +0.008 A 
ENDBRANCH   3   7
BRANCH   4  13
ATOM     13  C   LIG    1        2.071  -0.585   1.327  0.00  0.00    +0.250 C 
ATOM     14  N   LIG    1        3.012   0.309   0.879  0.00  0.00    -0.261 N 
ATOM     15  H   LIG    1        2.768   0.978   0.162  0.00  0.00    +0.157 HD
ATOM     16  O   LIG    1        2.186  -1.418   2.217  0.00  0.00    -0.270 OA
BRANCH  14  17
ATOM     17  C   LIG    1        4.319   0.407   1.279  0.00  0.00    +0.166 A 
ATOM     18  S   LIG    1        5.023  -0.639   2.428  0.00  0.00    -0.045 S 
ATOM     19  C   LIG    1        6.493   0.186   2.249  0.00  0.00    +0.076 A 
ATOM     20 BR   LIG    1        8.090  -0.242   3.190  0.00  0.00    -0.041 Br
ATOM     21  C   LIG    1        6.371   1.202   1.335  0.00  0.00    +0.136 A 
ATOM     22  N   LIG    1        5.112   1.328   0.775  0.00  0.00    -0.232 NA
ENDBRANCH  14  17
ENDBRANCH   4  13
BRANCH   1  23
ATOM     23  N   LIG    1       -3.115   0.038  -0.973  0.00  0.00    -0.344 N 
ATOM     24  H   LIG    1       -3.177  -0.364  -1.905  0.00  0.00    +0.146 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -4.359  -0.088  -0.220  0.00  0.00    +0.101 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.780   1.272   0.341  0.00  0.00    +0.018 C 
BRANCH  26  28
ATOM     27  C   LIG    1       -6.127   0.413   2.328  0.00  0.00    +0.004 C 
ATOM     28  C   LIG    1       -6.135   1.239   1.051  0.00  0.00    -0.002 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 7