REMARK  Name = BDB055539
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.613   1.478  -0.869  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1       -1.568   2.510  -0.696  0.00  0.00    +0.008 A 
ATOM      3  C   LIG    1       -2.712   2.241   0.095  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1       -3.677   3.256   0.267  0.00  0.00    +0.012 A 
ATOM      5  C   LIG    1       -3.528   4.514  -0.317  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.405   4.785  -1.084  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.858   0.965   0.688  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.893  -0.041   0.529  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1       -1.437   3.797  -1.271  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -0.772   0.231  -0.257  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1        0.572   1.675  -1.645  0.00  0.00    -0.216 N 
ATOM     12  H   LIG    1        0.467   2.109  -2.562  0.00  0.00    +0.174 HD
BRANCH  11  14
ATOM     13  O   LIG    1        2.879   2.628  -1.905  0.00  0.00    -0.150 OA
ATOM     14  S   LIG    1        1.960   2.235  -0.858  0.00  0.00    +0.072 S 
ATOM     15  O   LIG    1        1.586   3.158   0.191  0.00  0.00    -0.150 OA
BRANCH  14  16
ATOM     16  C   LIG    1        2.604   0.757  -0.118  0.00  0.00    +0.109 A 
ATOM     17  C   LIG    1        3.241  -0.190  -0.926  0.00  0.00    +0.037 A 
ATOM     18  C   LIG    1        3.741  -1.372  -0.360  0.00  0.00    -0.016 A 
ATOM     19  C   LIG    1        3.604  -1.589   1.033  0.00  0.00    -0.018 A 
ATOM     20  C   LIG    1        4.106  -2.774   1.594  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1        4.732  -3.732   0.795  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1        4.867  -3.518  -0.573  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        2.976  -0.615   1.827  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1        4.375  -2.345  -1.148  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1        2.480   0.558   1.258  0.00  0.00    +0.029 A 
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   1  11
BRANCH   7  26
ATOM     26  O   LIG    1       -3.991   0.731   1.435  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1       -4.289  -0.177   1.221  0.00  0.00    +0.292 HD
ENDBRANCH   7  26
BRANCH   8  28
ATOM     28  S   LIG    1       -1.944  -1.625   1.363  0.00  0.00    -0.046 S 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.270  -2.350   0.550  0.00  0.00    +0.194 A 
ATOM     30  N   LIG    1       -3.289  -3.681   0.272  0.00  0.00    -0.323 N 
ATOM     31  H   LIG    1       -2.559  -4.348   0.472  0.00  0.00    +0.169 HD
ATOM     32  C   LIG    1       -4.494  -3.911  -0.319  0.00  0.00    +0.222 A 
ATOM     33  N   LIG    1       -5.173  -2.787  -0.384  0.00  0.00    -0.137 NA
ATOM     34  N   LIG    1       -4.398  -1.796   0.177  0.00  0.00    -0.123 NA
ENDBRANCH  28  29
ENDBRANCH   8  28
TORSDOF 6