REMARK  Name = BDB043998
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.129  -2.323  -0.915  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.749  -1.470   0.144  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -3.071  -0.928   0.083  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1       -3.977  -1.074  -0.953  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1       -3.733  -1.609  -1.775  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -5.237  -0.508  -0.927  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1       -5.628   0.287   0.279  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1       -4.723   0.441   1.349  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -5.116   1.188   2.466  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -6.385   1.774   2.512  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -7.272   1.620   1.447  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -6.897   0.876   0.329  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1       -6.008  -0.651  -1.872  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -3.419  -0.203   1.201  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1       -2.164  -0.169   2.342  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1       -1.133  -1.085   1.329  0.00  0.00    +0.080 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1        0.208  -1.383   1.804  0.00  0.00    +0.254 C 
ATOM     18  N   LIG    1        1.278  -0.798   1.105  0.00  0.00    -0.293 N 
ATOM     19  C   LIG    1        2.621  -1.045   1.622  0.00  0.00    +0.113 C 
ATOM     20  C   LIG    1        3.670  -1.017   0.511  0.00  0.00    +0.054 C 
ATOM     21  C   LIG    1        3.494   0.180  -0.389  0.00  0.00    -0.041 C 
ATOM     22  C   LIG    1        2.311   0.820  -0.441  0.00  0.00    -0.004 C 
ATOM     23  C   LIG    1        1.091   0.437   0.344  0.00  0.00    +0.135 C 
ATOM     24  O   LIG    1        0.398  -2.133   2.760  0.00  0.00    -0.269 OA
BRANCH  21  25
ATOM     25  C   LIG    1        4.640   0.606  -1.216  0.00  0.00    -0.022 A 
ATOM     26  C   LIG    1        5.008   1.960  -1.293  0.00  0.00    +0.011 A 
ATOM     27  C   LIG    1        6.103   2.359  -2.064  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1        6.835   1.405  -2.758  0.00  0.00    +0.123 A 
ATOM     29  F   LIG    1        7.888   1.787  -3.494  0.00  0.00    -0.205 F 
ATOM     30  C   LIG    1        6.495   0.060  -2.695  0.00  0.00    +0.039 A 
ATOM     31  C   LIG    1        5.400  -0.339  -1.923  0.00  0.00    +0.011 A 
ENDBRANCH  21  25
ENDBRANCH  16  17
TORSDOF 2