REMARK  Name = BDB059622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.320   0.736  -3.002  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1       -1.974   0.805  -1.669  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1       -1.344   0.918  -0.442  0.00  0.00    +0.050 A 
ATOM      4  S   LIG    1       -2.517   0.939   0.805  0.00  0.00    -0.069 S 
ATOM      5  C   LIG    1       -3.781   0.799  -0.358  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1       -3.357   0.749  -1.608  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -5.208   0.753   0.025  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1       -6.180   0.737  -0.991  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1       -7.547   0.694  -0.695  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -7.985   0.671   0.635  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1       -7.025   0.675   1.656  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -5.657   0.718   1.355  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1       -9.456   0.601   0.961  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1      -10.244   1.187   0.016  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       -9.771   1.214   2.137  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -9.901  -0.681   1.078  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   3  17
ATOM     17  C   LIG    1        0.113   1.020  -0.132  0.00  0.00    +0.273 C 
BRANCH  17  18
ATOM     18  O   LIG    1        0.694  -0.227  -0.512  0.00  0.00    -0.487 OA
BRANCH  18  19
ATOM     19  C   LIG    1        2.050  -0.349  -0.371  0.00  0.00    +0.124 A 
ATOM     20  C   LIG    1        2.911   0.626   0.135  0.00  0.00    +0.091 A 
ATOM     21  C   LIG    1        4.259   0.327   0.196  0.00  0.00    +0.128 A 
ATOM     22  O   LIG    1        5.214   1.187   0.674  0.00  0.00    -0.491 OA
ATOM     23  C   LIG    1        6.460   0.575   0.258  0.00  0.00    +0.238 C 
ATOM     24  C   LIG    1        6.234  -0.934   0.048  0.00  0.00    +0.071 C 
ATOM     25  C   LIG    1        4.768  -0.898  -0.204  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        3.931  -1.878  -0.704  0.00  0.00    +0.011 A 
ATOM     27  C   LIG    1        2.565  -1.592  -0.788  0.00  0.00    +0.046 A 
BRANCH  24  28
ATOM     28  C   LIG    1        6.569  -1.765   1.288  0.00  0.00    +0.132 C 
BRANCH  28  29
ATOM     29  C   LIG    1        8.055  -1.868   1.485  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1        8.924  -1.343   0.811  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1        8.373  -2.639   2.542  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1        9.353  -2.627   2.571  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  24  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 8