REMARK  Name = BDB019040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.281   0.437  -0.597  0.00  0.00    +0.029 A 
ATOM      2  C   LIG    1       -1.687   0.813   0.647  0.00  0.00    +0.103 A 
ATOM      3  N   LIG    1       -0.298   0.815   0.664  0.00  0.00    -0.269 N 
ATOM      4  C   LIG    1        0.103   1.175   1.920  0.00  0.00    +0.209 A 
ATOM      5  N   LIG    1       -0.917   1.389   2.715  0.00  0.00    -0.217 NA
ATOM      6  C   LIG    1        0.495   0.528  -0.462  0.00  0.00    +0.202 A 
ATOM      7  N   LIG    1       -0.068   0.261  -1.608  0.00  0.00    -0.223 NA
ATOM      8  C   LIG    1       -2.047   1.237   1.922  0.00  0.00    +0.202 A 
ATOM      9  C   LIG    1       -1.445   0.211  -1.637  0.00  0.00    +0.125 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -3.512  -2.285  -0.408  0.00  0.00    +0.066 C 
ATOM     11  C   LIG    1       -4.301  -1.065  -0.794  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1       -3.709   0.206  -0.877  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -4.513   1.271  -1.298  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1       -5.858   1.060  -1.579  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -6.359  -0.221  -1.446  0.00  0.00    +0.111 A 
ATOM     16  N   LIG    1       -5.614  -1.282  -1.065  0.00  0.00    -0.260 NA
ENDBRANCH   1  12
BRANCH   8  17
ATOM     17  S   LIG    1       -3.630   1.585   2.571  0.00  0.00    +0.013 S 
ATOM     18  O   LIG    1       -3.398   2.241   3.843  0.00  0.00    -0.168 OA
ATOM     19  O   LIG    1       -4.351   2.249   1.506  0.00  0.00    -0.168 OA
ATOM     20  C   LIG    1       -4.335  -0.007   2.889  0.00  0.00    +0.202 C 
ENDBRANCH   8  17
BRANCH   6  21
ATOM     21  N   LIG    1        1.869   0.553  -0.377  0.00  0.00    -0.310 N 
ATOM     22  H   LIG    1        2.229   0.634  -1.327  0.00  0.00    +0.149 HD
BRANCH  21  23
ATOM     23  C   LIG    1        2.548  -0.571   0.262  0.00  0.00    +0.143 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.018  -0.291   0.336  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        4.886  -0.529  -0.726  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        4.617  -1.037  -2.093  0.00  0.00    +0.080 C 
ATOM     27  C   LIG    1        6.053  -1.303  -2.548  0.00  0.00    +0.234 C 
ATOM     28  O   LIG    1        6.953  -0.491  -1.762  0.00  0.00    -0.491 OA
ATOM     29  C   LIG    1        6.237  -0.214  -0.627  0.00  0.00    +0.124 A 
ATOM     30  C   LIG    1        6.784   0.349   0.508  0.00  0.00    +0.049 A 
ATOM     31  C   LIG    1        5.934   0.591   1.587  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1        4.572   0.274   1.493  0.00  0.00    +0.129 A 
ATOM     33  F   LIG    1        3.783   0.528   2.547  0.00  0.00    -0.205 F 
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   6  21
TORSDOF 5