REMARK  Name = BDB049581
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.533   0.503  -0.490  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -0.656   1.875  -0.292  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.807   2.061   0.482  0.00  0.00    +0.002 A 
ATOM      4  C   LIG    1       -2.210   3.367   0.828  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1       -1.452   4.476   0.416  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1       -0.302   4.266  -0.350  0.00  0.00    +0.014 A 
ATOM      7  C   LIG    1       -2.333   0.780   0.785  0.00  0.00    +0.033 A 
ATOM      8  C   LIG    1        0.115   2.978  -0.708  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -1.508  -0.180   0.228  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   5  10
ATOM     10  C   LIG    1       -1.897   5.873   0.769  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -0.866   6.761   0.850  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -2.536   5.941   1.971  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -2.764   6.389  -0.145  0.00  0.00    -0.166 F 
ENDBRANCH   5  10
BRANCH   1  14
ATOM     14  S   LIG    1        0.803  -0.224  -1.306  0.00  0.00    +0.088 S 
ATOM     15  O   LIG    1        0.358  -1.554  -1.680  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1        1.211   0.743  -2.309  0.00  0.00    -0.148 OA
BRANCH  14  18
ATOM     17  C   LIG    1        3.333  -0.916  -0.530  0.00  0.00    +0.147 A 
ATOM     18  C   LIG    1        2.104  -0.383  -0.106  0.00  0.00    +0.152 A 
ATOM     19  C   LIG    1        1.919   0.006   1.228  0.00  0.00    +0.033 A 
ATOM     20  C   LIG    1        2.962  -0.133   2.143  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        4.183  -0.658   1.732  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1        4.368  -1.048   0.403  0.00  0.00    +0.047 A 
BRANCH  17  24
ATOM     23  C   LIG    1        4.671  -1.817  -2.298  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1        3.436  -1.279  -1.844  0.00  0.00    -0.493 OA
ENDBRANCH  17  24
ENDBRANCH  14  18
ENDBRANCH   1  14
BRANCH   9  25
ATOM     25  C   LIG    1       -1.637  -1.667   0.365  0.00  0.00    +0.056 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.535  -2.259  -0.727  0.00  0.00    +0.017 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.498  -3.783  -0.745  0.00  0.00    +0.121 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.150  -4.367   0.475  0.00  0.00    +0.305 C 
ATOM     29  O   LIG    1       -2.607  -4.596   1.542  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -4.466  -4.593   0.308  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1       -4.759  -4.960   1.168  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   9  25
TORSDOF 9