REMARK  Name = BDB039857
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.495   0.889  -2.643  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.668   2.323  -2.669  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.365   0.107  -3.852  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -3.862   0.200  -1.725  0.00  0.00    +0.151 A 
ATOM      5  C   LIG    1       -4.472   0.892  -0.673  0.00  0.00    +0.157 A 
ATOM      6  C   LIG    1       -5.571   0.324  -0.022  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -6.029  -0.945  -0.384  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -5.413  -1.654  -1.422  0.00  0.00    -0.020 A 
ATOM      9  C   LIG    1       -4.328  -1.071  -2.092  0.00  0.00    +0.038 A 
BRANCH   5  10
ATOM     10  O   LIG    1       -4.063   2.138  -0.290  0.00  0.00    -0.404 OA
BRANCH  10  11
ATOM     11  C   LIG    1       -3.303   2.097   0.912  0.00  0.00    +0.575 C 
ATOM     12  F   LIG    1       -4.086   1.813   1.973  0.00  0.00    -0.133 F 
ATOM     13  F   LIG    1       -2.324   1.161   0.823  0.00  0.00    -0.133 F 
ATOM     14  F   LIG    1       -2.720   3.295   1.116  0.00  0.00    -0.133 F 
ENDBRANCH  10  11
ENDBRANCH   5  10
BRANCH   8  15
ATOM     15  C   LIG    1       -5.883  -3.030  -1.803  0.00  0.00    +0.191 C 
BRANCH  15  16
ATOM     16  O   LIG    1       -4.956  -3.972  -1.284  0.00  0.00    -0.390 OA
ATOM     17  H   LIG    1       -5.254  -4.848  -1.580  0.00  0.00    +0.210 HD
ENDBRANCH  15  16
ENDBRANCH   8  15
ENDBRANCH   1   4
BRANCH   1  19
ATOM     18  C   LIG    1        0.095   0.862  -1.942  0.00  0.00    +0.298 C 
ATOM     19  N   LIG    1       -1.230   0.519  -1.631  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1       -1.471   0.144  -0.722  0.00  0.00    +0.177 HD
ATOM     21  O   LIG    1        0.405   1.388  -3.000  0.00  0.00    -0.265 OA
BRANCH  18  27
ATOM     22  C   LIG    1        5.017   0.151   1.376  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1        4.436   0.592   0.170  0.00  0.00    +0.070 A 
ATOM     24  C   LIG    1        3.058   0.450  -0.002  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        2.209  -0.112   0.933  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        0.910  -0.061   0.361  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1        1.036   0.531  -0.888  0.00  0.00    +0.192 A 
ATOM     28  C   LIG    1        2.763  -0.575   2.131  0.00  0.00    +0.013 A 
ATOM     29  O   LIG    1        2.357   0.839  -1.100  0.00  0.00    -0.450 OA
ATOM     30  C   LIG    1        4.153  -0.438   2.324  0.00  0.00    +0.024 A 
BRANCH  22  32
ATOM     31  C   LIG    1        7.234   0.974   0.654  0.00  0.00    +0.129 C 
ATOM     32  N   LIG    1        6.398   0.248   1.610  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        6.872   0.260   2.994  0.00  0.00    +0.129 C 
ENDBRANCH  22  32
ENDBRANCH  18  27
ENDBRANCH   1  19
TORSDOF 8