REMARK  Name = BDB046331
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        4.783   3.148   1.390  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        4.400   2.107   0.870  0.00  0.00    +0.257 A 
ATOM      3  C   LIG    1        5.332   1.016   0.503  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        4.823  -0.149  -0.095  0.00  0.00    -0.008 A 
ATOM      5  C   LIG    1        5.731  -1.173  -0.407  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        7.098  -1.029  -0.141  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        7.582   0.139   0.444  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.369  -0.254  -0.361  0.00  0.00    -0.018 A 
ATOM      9  C   LIG    1        2.811  -1.479  -1.045  0.00  0.00    +0.054 C 
ATOM     10  C   LIG    1        1.364  -1.299  -1.517  0.00  0.00    +0.114 C 
ATOM     11  N   LIG    1        0.571  -0.663  -0.430  0.00  0.00    -0.175 NA
ATOM     12  C   LIG    1        1.048   0.724  -0.177  0.00  0.00    +0.162 C 
ATOM     13  C   LIG    1        2.555   0.756   0.011  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1        6.699   1.164   0.769  0.00  0.00    +0.014 A 
ATOM     15  N   LIG    1        3.070   1.889   0.602  0.00  0.00    -0.324 N 
ATOM     16  H   LIG    1        2.460   2.651   0.873  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  11  17
ATOM     17  S   LIG    1       -1.119  -0.805  -0.635  0.00  0.00    +0.033 S 
ATOM     18  O   LIG    1       -1.520   0.272  -1.514  0.00  0.00    -0.158 OA
ATOM     19  O   LIG    1       -1.393  -2.188  -0.963  0.00  0.00    -0.158 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -1.708  -0.487   1.018  0.00  0.00    +0.200 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.122  -1.008   1.278  0.00  0.00    +0.108 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -4.297  -0.251   0.824  0.00  0.00    -0.301 NA
ATOM     23  C   LIG    1       -4.707  -0.572  -0.547  0.00  0.00    +0.084 C 
ATOM     24  C   LIG    1       -6.072   0.043  -0.865  0.00  0.00    +0.015 C 
ATOM     25  C   LIG    1       -6.075   1.548  -0.619  0.00  0.00    +0.002 C 
ATOM     26  C   LIG    1       -5.572   1.860   0.786  0.00  0.00    +0.015 C 
ATOM     27  C   LIG    1       -4.222   1.192   1.055  0.00  0.00    +0.084 C 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  11  17
TORSDOF 4