REMARK  Name = BDB029869
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.429  -0.693   0.402  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -0.726   0.001   0.717  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.805   1.002   0.520  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.428  -1.919   0.299  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        2.858   3.704  -0.016  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        2.874   2.205  -0.010  0.00  0.00    -0.014 A 
ATOM      7  C   LIG    1        1.689   1.491   0.198  0.00  0.00    +0.138 A 
ATOM      8  F   LIG    1        0.557   2.183   0.409  0.00  0.00    -0.204 F 
ATOM      9  C   LIG    1        1.671   0.096   0.182  0.00  0.00    +0.074 A 
ATOM     10  C   LIG    1        2.869  -0.595  -0.058  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        4.072   0.095  -0.283  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1        4.059   1.498  -0.260  0.00  0.00    +0.016 A 
BRANCH  11  13
ATOM     13  C   LIG    1        5.290  -0.663  -0.532  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        5.360  -2.032  -0.400  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        6.594  -2.358  -0.708  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        7.328  -1.257  -1.033  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        8.715  -1.260  -1.421  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        6.515  -0.163  -0.928  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  N   LIG    1       -2.033  -0.791   0.594  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.817  -1.783   0.392  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -3.088  -0.186  -0.605  0.00  0.00    +0.047 S 
ATOM     22  O   LIG    1       -2.869   1.244  -0.682  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -2.926  -1.040  -1.760  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -4.693  -0.517   0.143  0.00  0.00    +0.149 C 
ATOM     25  C   LIG    1       -4.881   0.236   1.460  0.00  0.00    +0.028 C 
ATOM     26  C   LIG    1       -6.200  -0.139   2.142  0.00  0.00    +0.002 C 
ATOM     27  C   LIG    1       -7.301  -0.550   1.164  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -7.151   0.147  -0.181  0.00  0.00    +0.002 C 
ATOM     29  C   LIG    1       -5.818  -0.188  -0.853  0.00  0.00    +0.028 C 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 5