REMARK  Name = BDB061102
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.742   1.183  -1.161  0.00  0.00    +0.124 A 
ATOM      2  N   LIG    1       -1.781   0.481  -0.697  0.00  0.00    -0.197 NA
ATOM      3  C   LIG    1       -1.480  -0.444   0.230  0.00  0.00    +0.272 A 
ATOM      4  N   LIG    1       -0.273  -0.753   0.730  0.00  0.00    -0.212 NA
ATOM      5  C   LIG    1        0.756  -0.041   0.236  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1        0.554   0.938  -0.728  0.00  0.00    +0.072 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        2.092  -0.386   0.770  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        2.369  -1.691   1.221  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1        3.625  -2.041   1.725  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        4.636  -1.088   1.796  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1        4.390   0.212   1.367  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        3.131   0.559   0.862  0.00  0.00    +0.010 A 
ENDBRANCH   5   7
BRANCH   3  13
ATOM     13  S   LIG    1       -2.845  -1.413   0.842  0.00  0.00    +0.029 S 
ATOM     14  O   LIG    1       -2.532  -2.822   0.658  0.00  0.00    -0.167 OA
ATOM     15  O   LIG    1       -3.227  -0.894   2.146  0.00  0.00    -0.167 OA
ATOM     16  C   LIG    1       -4.173  -1.046  -0.273  0.00  0.00    +0.204 C 
ENDBRANCH   3  13
BRANCH   1  18
ATOM     17  C   LIG    1       -2.314   2.406  -2.527  0.00  0.00    +0.127 C 
ATOM     18  N   LIG    1       -0.929   2.149  -2.163  0.00  0.00    -0.332 N 
ATOM     19  H   LIG    1       -0.441   3.006  -1.915  0.00  0.00    +0.147 HD
ENDBRANCH   1  18
TORSDOF 3