REMARK  Name = BDB039844
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.795  -1.824  -0.783  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.248  -2.675  -0.766  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.232  -0.555  -0.607  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.919   0.447  -0.472  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.216  -0.572  -0.557  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.851   0.584  -0.180  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.190   0.347  -0.198  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.440  -0.956  -0.589  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.772  -1.376  -0.662  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.786  -0.452  -0.338  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.531   0.882   0.047  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.180   1.276   0.128  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.169  -1.544  -0.821  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.577   1.759   0.376  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.909   1.494  -0.168  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.274   3.167   0.632  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.417  -2.093  -1.029  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.786  -1.355  -2.214  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.559  -3.534  -0.970  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -5.262  -0.563   0.373  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -4.184  -1.446   0.428  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -3.668  -1.850   1.670  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -4.230  -1.354   2.845  0.00  0.00    +0.020 A 
ATOM     24 BR   LIG    1       -3.529  -1.890   4.516  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1       -5.309  -0.474   2.797  0.00  0.00    +0.019 A 
ATOM     26  C   LIG    1       -5.832  -0.090   1.561  0.00  0.00    +0.049 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -5.532   1.117  -1.181  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -5.858  -0.224  -0.808  0.00  0.00    -0.493 OA
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5