REMARK  Name = BDB049728
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.140  -2.578   0.517  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        0.530  -1.590   0.247  0.00  0.00    +0.263 A 
ATOM      3  N   LIG    1        0.137  -0.287  -0.071  0.00  0.00    -0.246 N 
ATOM      4  S   LIG    1        1.483   0.740  -0.382  0.00  0.00    -0.006 S 
ATOM      5  C   LIG    1        2.600  -0.548  -0.085  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1        2.006  -1.703   0.225  0.00  0.00    +0.085 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.212   0.190  -0.144  0.00  0.00    +0.057 A 
ATOM      8  C   LIG    1       -2.306  -0.649   0.118  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -3.626  -0.182   0.046  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -3.885   1.140  -0.291  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -2.823   1.995  -0.557  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1       -1.505   1.525  -0.484  0.00  0.00    +0.027 A 
ENDBRANCH   3   7
BRANCH   5  13
ATOM     13  C   LIG    1        4.074  -0.335  -0.204  0.00  0.00    +0.199 C 
BRANCH  13  14
ATOM     14  O   LIG    1        4.527   0.547   0.816  0.00  0.00    -0.390 OA
ATOM     15  H   LIG    1        3.962   1.338   0.785  0.00  0.00    +0.210 HD
ENDBRANCH  13  14
ENDBRANCH   5  13
TORSDOF 3