REMARK  Name = BDB039903
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.935  -1.117   1.810  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.318  -1.268   2.597  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.483  -0.667   0.566  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.246  -0.307  -0.318  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.963  -0.636   0.463  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.510   0.000  -0.623  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.862  -0.089  -0.519  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.212  -0.784   0.625  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        4.575  -0.981   0.895  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        5.534  -0.463  -0.002  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1        5.155   0.249  -1.164  0.00  0.00    +0.047 A 
ATOM     12 BR   LIG    1        7.346  -0.815   0.471  0.00  0.00    -0.048 Br
ATOM     13  C   LIG    1        3.781   0.433  -1.424  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        1.987  -1.135   1.254  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.019   0.808  -2.124  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1        6.860   1.904  -1.652  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        6.672  -0.170  -2.990  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.533  -1.385   2.183  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.009  -2.413   1.288  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.532  -1.600   3.618  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.362   0.359   1.013  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.303   0.186   1.905  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.801   1.281   2.631  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -3.351   2.550   2.458  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.411   2.727   1.575  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.922   1.636   0.867  0.00  0.00    +0.048 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -4.916  -0.716   0.380  0.00  0.00    -0.487 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -6.547  -0.641  -1.383  0.00  0.00    +0.051 C 
ATOM     29  C   LIG    1       -5.060  -0.583  -1.044  0.00  0.00    +0.167 C 
ATOM     30  C   LIG    1       -4.329  -1.750  -1.702  0.00  0.00    +0.051 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6