REMARK  Name = BDB039912
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.839   0.397  -1.954  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.010   1.107  -1.666  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -2.094   1.659  -0.820  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.803  -0.499  -2.784  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1        4.381   0.737   0.919  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        3.887   1.933   1.489  0.00  0.00    +0.040 A 
ATOM      7 BR   LIG    1        4.883   3.003   2.711  0.00  0.00    -0.048 Br
ATOM      8  C   LIG    1        2.604   2.429   1.173  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1        1.800   1.718   0.269  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1        2.304   0.553  -0.283  0.00  0.00    +0.138 A 
ATOM     11  O   LIG    1        1.398   0.002  -1.132  0.00  0.00    -0.450 OA
ATOM     12  C   LIG    1        0.285   0.804  -1.134  0.00  0.00    +0.192 A 
ATOM     13  C   LIG    1        0.503   1.879  -0.285  0.00  0.00    +0.063 A 
ATOM     14  C   LIG    1        3.563   0.037   0.006  0.00  0.00    +0.071 A 
BRANCH   5  16
ATOM     15  C   LIG    1        6.754   0.839   0.523  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        5.636   0.147   1.159  0.00  0.00    -0.335 N 
ATOM     17  C   LIG    1        5.867  -0.316   2.525  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  S   LIG    1       -3.476   0.799  -2.370  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -4.451   1.575  -1.632  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.326   0.998  -3.796  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.825  -0.919  -2.056  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -3.688  -1.501  -0.778  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -4.005  -2.869  -0.649  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.436  -3.628  -1.740  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -4.557  -3.038  -2.993  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.254  -1.688  -3.153  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -3.212  -0.792   0.420  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -4.007   0.161   1.072  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -3.530   0.844   2.194  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -2.257   0.571   2.690  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -1.463  -0.391   2.072  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -1.940  -1.071   0.949  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5