REMARK  Name = BDB059568
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.124  -1.930  -0.144  0.00  0.00    +0.090 A 
ATOM      2  C   LIG    1        1.235  -2.259  -0.922  0.00  0.00    +0.139 A 
ATOM      3  C   LIG    1        2.461  -1.653  -0.683  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        2.575  -0.683   0.315  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1        1.471  -0.304   1.099  0.00  0.00    -0.031 A 
ATOM      6  C   LIG    1        0.249  -0.961   0.859  0.00  0.00    +0.032 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        1.592   0.776   2.170  0.00  0.00    +0.091 C 
ATOM      8  C   LIG    1        0.646   1.973   2.076  0.00  0.00    +0.021 C 
ATOM      9  C   LIG    1        2.094   2.151   1.735  0.00  0.00    +0.021 C 
BRANCH   7  10
ATOM     10  C   LIG    1        1.976   0.268   3.545  0.00  0.00    +0.399 C 
ATOM     11  F   LIG    1        1.061  -0.619   4.003  0.00  0.00    -0.170 F 
ATOM     12  F   LIG    1        3.182  -0.346   3.519  0.00  0.00    -0.170 F 
ATOM     13  F   LIG    1        2.051   1.276   4.447  0.00  0.00    -0.170 F 
ENDBRANCH   7  10
ENDBRANCH   5   7
BRANCH   1  14
ATOM     14  N   LIG    1       -1.170  -2.491  -0.378  0.00  0.00    -0.213 N 
ATOM     15  H   LIG    1       -1.781  -2.588   0.433  0.00  0.00    +0.174 HD
BRANCH  14  17
ATOM     16  O   LIG    1       -1.288  -2.529  -2.907  0.00  0.00    -0.150 OA
ATOM     17  S   LIG    1       -2.018  -2.032  -1.760  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -3.401  -2.401  -1.530  0.00  0.00    -0.150 OA
BRANCH  17  19
ATOM     19  C   LIG    1       -1.947  -0.267  -1.746  0.00  0.00    +0.151 A 
ATOM     20  C   LIG    1       -2.930   0.481  -1.095  0.00  0.00    +0.143 A 
ATOM     21  C   LIG    1       -2.821   1.870  -1.045  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1       -1.746   2.513  -1.663  0.00  0.00    +0.019 A 
ATOM     23  C   LIG    1       -0.785   1.761  -2.337  0.00  0.00    +0.020 A 
ATOM     24 BR   LIG    1        0.678   2.630  -3.158  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1       -0.883   0.373  -2.395  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -4.019  -0.051  -0.467  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1       -4.210  -0.949  -0.819  0.00  0.00    +0.292 HD
ENDBRANCH  20  26
ENDBRANCH  17  19
ENDBRANCH  14  17
ENDBRANCH   1  14
BRANCH   2  28
ATOM     28  O   LIG    1        1.193  -3.175  -1.934  0.00  0.00    -0.505 OA
ATOM     29  H   LIG    1        0.259  -3.328  -2.184  0.00  0.00    +0.292 HD
ENDBRANCH   2  28
TORSDOF 7