REMARK  Name = BDB047841
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.271   0.448  -0.033  0.00  0.00    +0.162 A 
ATOM      2  N   LIG    1       -0.831   1.594   0.388  0.00  0.00    -0.227 NA
ATOM      3  C   LIG    1       -2.156   1.617   0.562  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -2.976   0.509   0.325  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -4.378   0.628   0.538  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1       -4.939   1.826   0.975  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -4.116   2.917   1.206  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -2.289  -0.636  -0.111  0.00  0.00    +0.108 A 
ATOM      9  C   LIG    1       -2.739   2.801   0.998  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -0.955  -0.674  -0.291  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        3.248  -0.774  -0.849  0.00  0.00    +0.121 A 
ATOM     12  C   LIG    1        1.860  -0.737  -0.663  0.00  0.00    +0.057 A 
ATOM     13  C   LIG    1        1.193   0.424  -0.224  0.00  0.00    +0.023 A 
ATOM     14  C   LIG    1        1.987   1.560   0.024  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1        3.372   1.534  -0.158  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        4.002   0.369  -0.594  0.00  0.00    +0.045 A 
BRANCH  11  18
ATOM     17  C   LIG    1        5.138  -2.071  -1.483  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        3.733  -1.979  -1.279  0.00  0.00    -0.495 OA
ENDBRANCH  11  18
ENDBRANCH   1  13
BRANCH   8  19
ATOM     19  S   LIG    1       -3.170  -2.166  -0.469  0.00  0.00    -0.109 S 
ATOM     20  C   LIG    1       -1.802  -3.244  -0.971  0.00  0.00    +0.091 C 
ENDBRANCH   8  19
TORSDOF 3