REMARK  Name = BDB049729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.505  -0.388   2.067  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -1.734  -0.217   0.878  0.00  0.00    +0.262 A 
ATOM      3  N   LIG    1       -0.854  -0.011  -0.191  0.00  0.00    -0.246 N 
ATOM      4  S   LIG    1       -1.683   0.179  -1.688  0.00  0.00    -0.012 S 
ATOM      5  C   LIG    1       -3.209  -0.012  -0.918  0.00  0.00    +0.069 A 
ATOM      6  C   LIG    1       -3.135  -0.210   0.397  0.00  0.00    +0.079 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.574   0.043  -0.102  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1        1.373   0.255  -1.235  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1        2.754   0.300  -1.102  0.00  0.00    +0.113 A 
ATOM     10  N   LIG    1        3.400   0.151   0.069  0.00  0.00    -0.263 NA
ATOM     11  C   LIG    1        2.628  -0.052   1.153  0.00  0.00    +0.113 A 
ATOM     12  C   LIG    1        1.241  -0.112   1.117  0.00  0.00    +0.046 A 
ENDBRANCH   3   7
TORSDOF 1