REMARK  Name = BDB049569
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.396   0.911  -0.500  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1        0.146   0.458  -0.894  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.831   1.407  -0.627  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -0.187   2.465   0.020  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1       -0.940   3.579   0.443  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1       -2.324   3.628   0.203  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -2.944   2.557  -0.447  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1       -2.216   1.440  -0.874  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        1.193   2.144   0.095  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -3.133   4.812   0.676  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -4.242   5.042  -0.082  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -3.579   4.656   1.953  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -2.429   5.978   0.666  0.00  0.00    -0.166 F 
ENDBRANCH   6  10
BRANCH   2  14
ATOM     14  S   LIG    1       -0.232  -1.083  -1.551  0.00  0.00    +0.084 S 
ATOM     15  O   LIG    1       -0.989  -0.797  -2.755  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1        0.984  -1.872  -1.585  0.00  0.00    -0.148 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -1.310  -1.841  -0.363  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1       -2.464  -2.491  -0.813  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -3.324  -3.081   0.111  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -3.029  -3.026   1.474  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -1.871  -2.384   1.918  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -1.005  -1.790   1.000  0.00  0.00    +0.029 A 
ENDBRANCH  14  17
ENDBRANCH   2  14
BRANCH   1  23
ATOM     23  C   LIG    1        2.704   0.214  -0.709  0.00  0.00    +0.056 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.043  -0.722   0.451  0.00  0.00    +0.017 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.262  -1.585   0.133  0.00  0.00    +0.121 C 
BRANCH  25  27
ATOM     26  O   LIG    1        4.118  -2.447   2.400  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1        4.600  -2.509   1.280  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1        5.536  -3.426   0.945  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        5.828  -3.369   0.015  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 8