REMARK  Name = BDB045801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.329   2.758   0.818  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -2.164   1.298   0.551  0.00  0.00    -0.038 C 
ATOM      3  C   LIG    1       -0.848   0.660   0.394  0.00  0.00    -0.014 C 
ATOM      4  C   LIG    1        0.323   1.317   0.479  0.00  0.00    +0.016 C 
ATOM      5  C   LIG    1       -1.094  -0.769   0.133  0.00  0.00    -0.010 A 
ATOM      6  C   LIG    1       -2.495  -0.920   0.136  0.00  0.00    -0.011 A 
ATOM      7  C   LIG    1       -3.078  -2.160  -0.085  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -2.239  -3.248  -0.304  0.00  0.00    +0.124 A 
ATOM      9  C   LIG    1       -0.849  -3.112  -0.304  0.00  0.00    +0.039 A 
ATOM     10  F   LIG    1       -2.778  -4.456  -0.519  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1       -0.265  -1.862  -0.083  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -3.140   0.378   0.398  0.00  0.00    -0.025 C 
ENDROOT
BRANCH   4  13
ATOM     13  C   LIG    1        1.662   0.754   0.316  0.00  0.00    -0.024 A 
ATOM     14  C   LIG    1        2.368   0.282   1.426  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1        3.647  -0.258   1.267  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1        4.233  -0.321  -0.001  0.00  0.00    +0.026 A 
ATOM     17  C   LIG    1        3.524   0.148  -1.113  0.00  0.00    +0.017 A 
ATOM     18  C   LIG    1        2.245   0.687  -0.954  0.00  0.00    +0.009 A 
BRANCH  16  19
ATOM     19  S   LIG    1        5.884  -1.022  -0.223  0.00  0.00    -0.015 S 
ATOM     20  O   LIG    1        6.337  -1.669   1.236  0.00  0.00    -0.157 OA
ATOM     21  C   LIG    1        6.768   0.548  -0.410  0.00  0.00    +0.112 C 
ENDBRANCH  16  19
ENDBRANCH   4  13
BRANCH  12  22
ATOM     22  C   LIG    1       -4.622   0.536   0.484  0.00  0.00    +0.156 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.258   0.597  -0.888  0.00  0.00    +0.309 C 
ATOM     24  O   LIG    1       -4.756   0.964  -1.937  0.00  0.00    -0.251 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -6.558   0.231  -0.856  0.00  0.00    -0.480 OA
ATOM     26  H   LIG    1       -6.851   0.334  -1.787  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH  12  22
TORSDOF 5