REMARK  Name = BDB046216
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.938  -2.527   1.667  0.00  0.00    +0.023 A 
ATOM      2  C   LIG    1        1.452  -3.285   0.629  0.00  0.00    +0.050 A 
ATOM      3  C   LIG    1        1.280  -4.747   0.412  0.00  0.00    +0.066 C 
ATOM      4  N   LIG    1        2.186  -2.570  -0.303  0.00  0.00    -0.244 NA
ATOM      5  C   LIG    1        2.233  -1.289   0.009  0.00  0.00    +0.109 A 
ATOM      6  S   LIG    1        1.427  -0.894   1.478  0.00  0.00    -0.071 S 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        2.935  -0.274  -0.804  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        2.839   1.105  -0.574  0.00  0.00    +0.049 A 
ATOM      9  C   LIG    1        3.529   2.009  -1.382  0.00  0.00    +0.136 A 
ATOM     10  F   LIG    1        3.412   3.318  -1.122  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1        4.328   1.583  -2.439  0.00  0.00    +0.090 A 
ATOM     12  C   LIG    1        4.428   0.210  -2.684  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        3.738  -0.703  -1.876  0.00  0.00    +0.011 A 
BRANCH  11  14
ATOM     14  C   LIG    1        5.047   2.600  -3.273  0.00  0.00    +0.420 C 
ATOM     15  F   LIG    1        4.206   3.470  -3.895  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        5.794   2.040  -4.269  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        5.917   3.358  -2.550  0.00  0.00    -0.166 F 
ENDBRANCH  11  14
ENDBRANCH   5   7
BRANCH   1  18
ATOM     18  C   LIG    1        0.099  -2.939   2.833  0.00  0.00    +0.118 C 
BRANCH  18  19
ATOM     19  S   LIG    1       -1.606  -3.378   2.345  0.00  0.00    -0.120 S 
BRANCH  19  25
ATOM     20  C   LIG    1       -2.712   0.157  -1.399  0.00  0.00    +0.047 C 
ATOM     21  C   LIG    1       -2.690  -0.180   0.068  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -3.108   0.758   1.028  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1       -3.071   0.419   2.384  0.00  0.00    +0.047 A 
ATOM     24  C   LIG    1       -2.619  -0.843   2.786  0.00  0.00    +0.018 A 
ATOM     25  C   LIG    1       -2.198  -1.776   1.839  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -2.246  -1.446   0.483  0.00  0.00    +0.021 A 
BRANCH  22  27
ATOM     27  O   LIG    1       -3.524   1.964   0.531  0.00  0.00    -0.481 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.055   2.911   1.444  0.00  0.00    +0.349 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -4.531   4.164   0.715  0.00  0.00    +0.343 C 
ATOM     30  O   LIG    1       -4.466   4.361  -0.488  0.00  0.00    -0.247 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -5.058   5.091   1.559  0.00  0.00    -0.478 OA
ATOM     32  H   LIG    1       -5.062   4.833   2.499  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  19  25
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 9