REMARK  Name = BDB054953
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.857   0.044   0.480  0.00  0.00    +0.097 A 
ATOM      2  S   LIG    1        1.420  -1.210   1.638  0.00  0.00    -0.045 S 
ATOM      3  C   LIG    1       -0.128  -1.365   0.849  0.00  0.00    +0.171 A 
ATOM      4  N   LIG    1       -1.133  -2.108   1.195  0.00  0.00    -0.250 NA
ATOM      5  C   LIG    1       -2.128  -1.791   0.085  0.00  0.00    +0.165 C 
ATOM      6  C   LIG    1       -1.593  -0.495  -0.661  0.00  0.00    +0.148 C 
ATOM      7  N   LIG    1       -0.214  -0.529  -0.227  0.00  0.00    -0.313 N 
ATOM      8  C   LIG    1        0.884   0.302  -0.424  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  16
ATOM      9  O   LIG    1        7.893   0.625   1.222  0.00  0.00    -0.274 OA
ATOM     10  C   LIG    1        6.832   0.100   0.890  0.00  0.00    +0.230 C 
ATOM     11  N   LIG    1        6.807  -1.240   0.586  0.00  0.00    -0.313 N 
ATOM     12  H   LIG    1        7.664  -1.728   0.818  0.00  0.00    +0.149 HD
ATOM     13  C   LIG    1        5.567  -1.978   0.482  0.00  0.00    +0.123 C 
ATOM     14  C   LIG    1        4.474  -1.153  -0.193  0.00  0.00    +0.127 C 
ATOM     15  N   LIG    1        4.311   0.124   0.505  0.00  0.00    -0.287 N 
ATOM     16  C   LIG    1        3.112   0.808   0.634  0.00  0.00    +0.255 C 
ATOM     17  O   LIG    1        3.056   2.013   0.875  0.00  0.00    -0.269 OA
ATOM     18  C   LIG    1        5.541   0.906   0.677  0.00  0.00    +0.203 C 
ENDBRANCH   1  16
BRANCH   6  19
ATOM     19  C   LIG    1       -2.258   0.826  -0.302  0.00  0.00    -0.022 A 
ATOM     20  C   LIG    1       -2.304   1.309   1.017  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -2.924   2.526   1.313  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -3.502   3.274   0.293  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -4.266   4.772   0.656  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -3.464   2.818  -1.022  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -2.845   1.601  -1.318  0.00  0.00    +0.007 A 
ENDBRANCH   6  19
BRANCH   5  26
ATOM     26  C   LIG    1       -3.577  -1.771   0.528  0.00  0.00    -0.021 A 
ATOM     27  C   LIG    1       -4.600  -1.712  -0.433  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -5.942  -1.677  -0.046  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -6.273  -1.708   1.306  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1       -7.926  -1.665   1.782  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1       -5.275  -1.778   2.273  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -3.933  -1.813   1.885  0.00  0.00    +0.007 A 
ENDBRANCH   5  26
BRANCH   8  33
ATOM     33  C   LIG    1        0.874   1.328  -1.468  0.00  0.00    +0.037 C 
ATOM     34  C   LIG    1        1.974   1.351  -2.501  0.00  0.00    +0.010 C 
ATOM     35  C   LIG    1        0.587   0.947  -2.900  0.00  0.00    +0.010 C 
ENDBRANCH   8  33
TORSDOF 4