REMARK  Name = BDB045748
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.469   1.766   2.436  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -1.776   1.159   1.625  0.00  0.00    +0.257 A 
ATOM      3  C   LIG    1       -2.376   0.470   0.456  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -1.549  -0.216  -0.460  0.00  0.00    -0.003 A 
ATOM      5  C   LIG    1       -2.183  -0.850  -1.546  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1       -3.572  -0.799  -1.707  0.00  0.00    +0.039 A 
ATOM      7  C   LIG    1       -4.350  -0.114  -0.785  0.00  0.00    +0.124 A 
ATOM      8  F   LIG    1       -5.678  -0.069  -0.947  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1       -0.085  -0.237  -0.240  0.00  0.00    +0.006 A 
ATOM     10  C   LIG    1        0.443   0.428   0.886  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1        1.814   0.449   1.158  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1        2.684  -0.209   0.292  0.00  0.00    +0.119 A 
ATOM     13  C   LIG    1        2.203  -0.872  -0.835  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1        0.828  -0.886  -1.093  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1       -3.768   0.523   0.297  0.00  0.00    +0.052 A 
ATOM     16  N   LIG    1       -0.414   1.096   1.768  0.00  0.00    -0.322 N 
ATOM     17  H   LIG    1       -0.044   1.576   2.578  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  12  18
ATOM     18  S   LIG    1        4.426  -0.173   0.602  0.00  0.00    +0.110 S 
ATOM     19  O   LIG    1        4.816  -1.488   1.054  0.00  0.00    -0.142 OA
ATOM     20  O   LIG    1        4.726   1.023   1.358  0.00  0.00    -0.142 OA
BRANCH  18  21
ATOM     21  O   LIG    1        5.090   0.075  -0.848  0.00  0.00    -0.250 OA
ATOM     22  H   LIG    1        5.719   0.822  -0.758  0.00  0.00    +0.245 HD
ENDBRANCH  18  21
ENDBRANCH  12  18
TORSDOF 2