REMARK  Name = BDB039888
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.387   0.157   0.000  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.242  -0.534   0.866  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.913  -1.178   1.573  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.807   0.865  -0.902  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.563  -0.059  -0.320  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.354   0.371  -0.886  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.168   0.046  -0.228  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.094  -0.683   0.947  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        1.704  -0.776   1.249  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.018  -0.102   0.251  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.290  -1.139   1.536  0.00  0.00    +0.067 A 
ATOM     12  O   LIG    1        1.925   0.398  -0.647  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.499  -0.817   0.867  0.00  0.00    +0.036 A 
BRANCH  11  14
ATOM     14  C   LIG    1        4.323  -1.977   2.785  0.00  0.00    +0.418 C 
ATOM     15  F   LIG    1        5.513  -1.925   3.445  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        4.092  -3.294   2.529  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        3.379  -1.606   3.696  0.00  0.00    -0.166 F 
ENDBRANCH  11  14
BRANCH   5  19
ATOM     18  C   LIG    1        7.787   0.841  -0.013  0.00  0.00    +0.129 C 
ATOM     19  N   LIG    1        6.815   0.200  -0.908  0.00  0.00    -0.336 N 
ATOM     20  C   LIG    1        6.839   0.712  -2.280  0.00  0.00    +0.129 C 
ENDBRANCH   5  19
ENDBRANCH   1  10
BRANCH   2  21
ATOM     21  S   LIG    1       -2.862  -0.191   1.024  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1       -2.964   1.240   1.193  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.324  -1.110   2.046  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.622  -0.705  -0.500  0.00  0.00    +0.116 A 
ATOM     25  C   LIG    1       -4.856  -0.160  -0.905  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -5.387  -0.584  -2.140  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -4.728  -1.524  -2.934  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -3.525  -2.072  -2.506  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -2.972  -1.670  -1.291  0.00  0.00    +0.029 A 
BRANCH  25  30
ATOM     30  C   LIG    1       -5.644   0.784  -0.102  0.00  0.00    -0.016 A 
ATOM     31  C   LIG    1       -5.722   2.139  -0.459  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1       -6.486   3.033   0.293  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -7.187   2.583   1.411  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -7.124   1.240   1.776  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1       -6.359   0.346   1.024  0.00  0.00    +0.008 A 
ENDBRANCH  25  30
ENDBRANCH  21  24
ENDBRANCH   2  21
TORSDOF 6