REMARK  Name = BDB006847
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.859  -0.866  -0.112  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.167  -1.583   0.502  0.00  0.00    -0.270 N 
ATOM      3  C   LIG    1        1.546  -1.345   0.345  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        2.276  -2.237   1.127  0.00  0.00    -0.023 A 
ATOM      5  C   LIG    1        3.663  -2.208   1.153  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1        4.338  -1.264   0.368  0.00  0.00    +0.045 A 
ATOM      7  C   LIG    1        3.602  -0.367  -0.428  0.00  0.00    +0.121 A 
ATOM      8 BR   LIG    1        6.234  -1.294   0.495  0.00  0.00    -0.048 Br
ATOM      9  C   LIG    1        1.382  -3.152   1.899  0.00  0.00    +0.056 C 
ATOM     10  C   LIG    1        2.195  -0.408  -0.442  0.00  0.00    +0.053 A 
ATOM     11  C   LIG    1       -0.005  -2.748   1.389  0.00  0.00    +0.118 C 
ATOM     12  O   LIG    1       -0.658   0.112  -0.831  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  13
ATOM     13  S   LIG    1        4.399   0.833  -1.468  0.00  0.00    +0.061 S 
ATOM     14  O   LIG    1        5.372   0.135  -2.281  0.00  0.00    -0.153 OA
ATOM     15  O   LIG    1        3.384   1.655  -2.093  0.00  0.00    -0.153 OA
BRANCH  13  16
ATOM     16  N   LIG    1        5.219   1.845  -0.354  0.00  0.00    -0.183 NA
ATOM     17  C   LIG    1        6.245   2.695  -0.998  0.00  0.00    +0.131 C 
ATOM     18  C   LIG    1        4.340   2.634   0.537  0.00  0.00    +0.131 C 
ENDBRANCH  13  16
ENDBRANCH   7  13
BRANCH   1  19
ATOM     19  C   LIG    1       -2.281  -1.394   0.199  0.00  0.00    +0.181 C 
BRANCH  19  26
ATOM     20  C   LIG    1       -4.816   2.880  -0.362  0.00  0.00    +0.025 C 
ATOM     21  C   LIG    1       -4.898   1.363  -0.210  0.00  0.00    +0.065 C 
ATOM     22  N   LIG    1       -5.599   0.786  -1.373  0.00  0.00    -0.311 NA
ATOM     23  H   LIG    1       -4.955   0.875  -2.164  0.00  0.00    +0.122 HD
ATOM     24  C   LIG    1       -5.783  -0.662  -1.152  0.00  0.00    +0.096 C 
ATOM     25  C   LIG    1       -4.650  -1.356  -0.354  0.00  0.00    +0.100 C 
ATOM     26  N   LIG    1       -3.361  -0.659  -0.492  0.00  0.00    -0.291 NA
ATOM     27  C   LIG    1       -3.478   0.744  -0.025  0.00  0.00    +0.103 C 
ENDBRANCH  19  26
ENDBRANCH   1  19
TORSDOF 4