REMARK  Name = BDB039902
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.680  -0.941   0.445  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        1.195  -1.885   1.339  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.609  -2.475   1.914  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.389  -0.129  -0.130  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1       -5.027   0.121  -0.908  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -5.318  -1.076  -0.208  0.00  0.00    +0.040 A 
ATOM      7 BR   LIG    1       -7.111  -1.698  -0.011  0.00  0.00    -0.048 Br
ATOM      8  C   LIG    1       -4.314  -1.855   0.398  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1       -2.982  -1.425   0.299  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1       -2.715  -0.256  -0.393  0.00  0.00    +0.138 A 
ATOM     11  O   LIG    1       -1.380  -0.003  -0.392  0.00  0.00    -0.450 OA
ATOM     12  C   LIG    1       -0.762  -1.007   0.310  0.00  0.00    +0.192 A 
ATOM     13  C   LIG    1       -1.723  -1.905   0.750  0.00  0.00    +0.063 A 
ATOM     14  C   LIG    1       -3.685   0.537  -1.004  0.00  0.00    +0.071 A 
BRANCH   5  16
ATOM     15  C   LIG    1       -6.011   2.309  -1.308  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1       -6.067   0.862  -1.521  0.00  0.00    -0.335 N 
ATOM     17  C   LIG    1       -6.249   0.466  -2.921  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  S   LIG    1        2.818  -2.146   1.588  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1        2.865  -3.065   2.709  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        3.392  -2.510   0.314  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.409  -0.589   2.181  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1        4.427   0.117   1.544  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1        4.860   1.339   2.072  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1        4.265   1.861   3.221  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        3.248   1.156   3.861  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        2.823  -0.070   3.348  0.00  0.00    +0.032 A 
BRANCH  22  27
ATOM     27  O   LIG    1        5.076  -0.390   0.451  0.00  0.00    -0.487 OA
BRANCH  27  28
ATOM     28  C   LIG    1        4.795   0.362  -0.750  0.00  0.00    +0.174 C 
ATOM     29  C   LIG    1        5.462  -0.169  -1.990  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1        5.958   1.098  -1.359  0.00  0.00    +0.048 C 
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 6