REMARK  Name = BDB054762
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.815  -0.470  -0.648  0.00  0.00    -0.308 N 
ATOM      2  C   LIG    1        4.911   0.353  -0.812  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1        4.367   1.558  -1.254  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1        5.216   2.638  -1.537  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        6.595   2.473  -1.368  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        7.119   1.258  -0.925  0.00  0.00    +0.002 A 
ATOM      7  N   LIG    1        3.004   1.473  -1.359  0.00  0.00    -0.222 NA
ATOM      8  C   LIG    1        6.289   0.168  -0.637  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1        2.699   0.257  -0.978  0.00  0.00    +0.171 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        3.868  -1.867  -0.262  0.00  0.00    +0.244 C 
BRANCH  10  12
ATOM     11  O   LIG    1        3.419  -3.997  -1.261  0.00  0.00    -0.249 OA
ATOM     12  C   LIG    1        3.776  -2.835  -1.417  0.00  0.00    +0.325 C 
BRANCH  12  13
ATOM     13  O   LIG    1        4.186  -2.395  -2.627  0.00  0.00    -0.479 OA
ATOM     14  H   LIG    1        4.475  -1.464  -2.695  0.00  0.00    +0.295 HD
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   9  15
ATOM     15  S   LIG    1        1.100  -0.403  -0.936  0.00  0.00    -0.084 S 
BRANCH  15  16
ATOM     16  C   LIG    1        0.115   1.089  -1.308  0.00  0.00    +0.118 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -1.381   0.776  -1.320  0.00  0.00    +0.240 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -1.826   0.534   0.017  0.00  0.00    -0.491 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -3.148   0.231   0.191  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1       -3.518  -0.017   1.516  0.00  0.00    +0.054 A 
ATOM     21  C   LIG    1       -4.843  -0.340   1.856  0.00  0.00    -0.014 A 
ATOM     22  C   LIG    1       -5.816  -0.414   0.836  0.00  0.00    -0.018 A 
ATOM     23  C   LIG    1       -7.141  -0.736   1.171  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -7.502  -0.978   2.498  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.543  -0.902   3.505  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -5.436  -0.161  -0.491  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -5.221  -0.586   3.186  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -4.112   0.161  -0.811  0.00  0.00    +0.046 A 
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   9  15
TORSDOF 8