REMARK  Name = BDB046213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.609  -1.844   2.088  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1        1.165  -0.715   1.297  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        0.455   0.322   0.719  0.00  0.00    +0.050 A 
ATOM      4  S   LIG    1        1.532   1.365  -0.106  0.00  0.00    -0.069 S 
ATOM      5  C   LIG    1        2.868   0.379   0.355  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1        2.534  -0.665   1.091  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        4.258   0.693  -0.038  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        5.296  -0.127   0.438  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        6.633   0.117   0.103  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        6.972   1.190  -0.730  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        5.947   2.018  -1.206  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        4.610   1.771  -0.867  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1        8.413   1.472  -1.077  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1        8.999   2.327  -0.195  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1        8.564   2.041  -2.306  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        9.192   0.354  -1.089  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   3  17
ATOM     17  C   LIG    1       -1.013   0.597   0.750  0.00  0.00    +0.273 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -1.637  -0.468   0.035  0.00  0.00    -0.487 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -3.003  -0.477  -0.007  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1       -3.850   0.497   0.520  0.00  0.00    +0.046 A 
ATOM     21  C   LIG    1       -5.238   0.360   0.403  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1       -5.795  -0.752  -0.241  0.00  0.00    -0.037 A 
ATOM     23  C   LIG    1       -4.940  -1.728  -0.767  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -3.556  -1.586  -0.651  0.00  0.00    +0.046 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -7.292  -0.886  -0.393  0.00  0.00    +0.155 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -7.840  -0.654  -1.786  0.00  0.00    +0.309 C 
ATOM     27  O   LIG    1       -8.939  -1.067  -2.136  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -7.075   0.091  -2.615  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1       -6.214   0.363  -2.244  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 8