REMARK  Name = BDB049592
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.040   0.230   0.385  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -0.437   0.280  -0.867  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.437   1.582  -1.358  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -1.084   2.365  -0.394  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1       -1.246   3.749  -0.613  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1       -0.756   4.345  -1.786  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -0.125   3.543  -2.741  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1        0.045   2.167  -2.545  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -1.459   1.514   0.674  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -0.950   5.821  -2.029  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -2.119   6.094  -2.669  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1        0.034   6.370  -2.795  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -0.973   6.552  -0.879  0.00  0.00    -0.166 F 
ENDBRANCH   6  10
BRANCH   2  14
ATOM     14  S   LIG    1        0.439  -1.022  -1.578  0.00  0.00    +0.084 S 
ATOM     15  O   LIG    1       -0.290  -2.230  -1.239  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1        0.714  -0.677  -2.957  0.00  0.00    -0.148 OA
BRANCH  14  17
ATOM     17  C   LIG    1        1.985  -1.020  -0.705  0.00  0.00    +0.113 A 
ATOM     18  C   LIG    1        2.344  -2.141   0.053  0.00  0.00    +0.058 A 
ATOM     19  C   LIG    1        3.568  -2.135   0.749  0.00  0.00    +0.080 A 
ATOM     20  C   LIG    1        4.399  -1.016   0.650  0.00  0.00    +0.039 A 
ATOM     21  S   LIG    1        5.817  -1.285   1.594  0.00  0.00    -0.075 S 
ATOM     22  C   LIG    1        5.216  -2.825   2.040  0.00  0.00    +0.157 A 
ATOM     23  C   LIG    1        4.052   0.104  -0.124  0.00  0.00    +0.019 A 
ATOM     24  N   LIG    1        4.045  -3.160   1.549  0.00  0.00    -0.247 NA
ATOM     25  C   LIG    1        2.831   0.085  -0.806  0.00  0.00    +0.030 A 
ENDBRANCH  14  17
ENDBRANCH   2  14
BRANCH   1  26
ATOM     26  C   LIG    1       -1.217  -0.988   1.239  0.00  0.00    +0.056 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.551  -1.683   0.956  0.00  0.00    +0.017 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -2.664  -2.995   1.728  0.00  0.00    +0.121 C 
BRANCH  28  30
ATOM     29  O   LIG    1       -4.956  -3.216   0.900  0.00  0.00    -0.251 OA
ATOM     30  C   LIG    1       -3.985  -3.671   1.478  0.00  0.00    +0.305 C 
BRANCH  30  31
ATOM     31  O   LIG    1       -4.022  -4.909   2.009  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1       -4.916  -5.238   1.780  0.00  0.00    +0.295 HD
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   1  26
TORSDOF 8