REMARK  Name = BDB046041
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.349   1.847   0.223  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.024   1.369  -0.842  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1        0.841   1.014  -1.856  0.00  0.00    -0.308 N 
ATOM      4  H   LIG    1        0.501   0.337  -2.531  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.275   0.992  -1.620  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1        2.677  -0.414  -1.182  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1        1.985  -1.397  -1.456  0.00  0.00    -0.290 OA
BRANCH   6   8
ATOM      8  C   LIG    1        3.962  -0.602  -0.444  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        4.911   0.417  -0.310  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        6.104   0.189   0.391  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1        6.358  -1.058   0.964  0.00  0.00    +0.127 A 
ATOM     12  C   LIG    1        5.419  -2.081   0.812  0.00  0.00    +0.046 A 
ATOM     13  C   LIG    1        4.228  -1.857   0.117  0.00  0.00    +0.015 A 
BRANCH  11  14
ATOM     14  O   LIG    1        7.479  -1.410   1.661  0.00  0.00    -0.434 OA
BRANCH  14  15
ATOM     15  C   LIG    1        8.296  -0.351   2.129  0.00  0.00    +0.541 C 
ATOM     16  F   LIG    1        9.236  -0.893   2.944  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        8.961   0.196   1.081  0.00  0.00    -0.166 F 
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  18
ATOM     18  C   LIG    1       -1.471   1.085  -1.173  0.00  0.00    +0.117 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.398   1.618  -0.085  0.00  0.00    +0.136 C 
BRANCH  19  20
ATOM     20  N   LIG    1       -3.801   1.240  -0.325  0.00  0.00    -0.297 N 
ATOM     21  C   LIG    1       -4.509   2.061  -1.199  0.00  0.00    +0.330 A 
ATOM     22  O   LIG    1       -4.020   3.017  -1.799  0.00  0.00    -0.246 OA
ATOM     23  N   LIG    1       -5.817   1.742  -1.393  0.00  0.00    -0.275 N 
ATOM     24  H   LIG    1       -6.324   2.308  -2.055  0.00  0.00    +0.173 HD
ATOM     25  C   LIG    1       -6.445   0.639  -0.912  0.00  0.00    +0.258 A 
ATOM     26  O   LIG    1       -7.584   0.345  -1.259  0.00  0.00    -0.267 OA
ATOM     27  C   LIG    1       -5.672  -0.200   0.038  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -6.478  -1.325   0.625  0.00  0.00    +0.111 C 
ATOM     29  S   LIG    1       -5.739  -2.063   2.105  0.00  0.00    -0.155 S 
ATOM     30  C   LIG    1       -4.043  -2.146   1.498  0.00  0.00    +0.075 C 
ATOM     31  C   LIG    1       -3.516  -0.746   1.189  0.00  0.00    +0.064 C 
ATOM     32  C   LIG    1       -4.380   0.112   0.275  0.00  0.00    +0.033 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   2  18
TORSDOF 8