REMARK  Name = BDB039270
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.705  -3.610   1.931  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -3.479  -1.381  -1.978  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -2.752  -1.216  -0.671  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -2.669   0.043  -0.049  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1       -2.017   0.157   1.181  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -1.430  -0.963   1.778  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -1.487  -2.210   1.155  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -2.163  -2.336  -0.060  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -3.268   1.074  -0.723  0.00  0.00    -0.481 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -3.096   2.397  -0.245  0.00  0.00    +0.349 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -4.015   2.826   0.899  0.00  0.00    +0.343 C 
ATOM     12  O   LIG    1       -4.854   2.125   1.443  0.00  0.00    -0.247 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -3.807   4.114   1.280  0.00  0.00    -0.478 OA
ATOM     14  H   LIG    1       -3.124   4.588   0.770  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  C   LIG    1        0.641  -3.935   0.737  0.00  0.00    +0.139 C 
BRANCH  15  16
ATOM     16  C   LIG    1        1.595  -2.792   0.614  0.00  0.00    +0.113 A 
ATOM     17  S   LIG    1        1.626  -1.808  -0.794  0.00  0.00    -0.050 S 
ATOM     18  C   LIG    1        2.879  -0.885  -0.054  0.00  0.00    +0.132 A 
ATOM     19  N   LIG    1        3.220  -1.346   1.135  0.00  0.00    -0.141 NA
ATOM     20  N   LIG    1        2.489  -2.450   1.518  0.00  0.00    -0.145 NA
BRANCH  18  21
ATOM     21  C   LIG    1        3.488   0.298  -0.692  0.00  0.00    +0.012 A 
ATOM     22  C   LIG    1        4.425   1.052   0.040  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1        5.023   2.179  -0.518  0.00  0.00    +0.159 A 
ATOM     24  F   LIG    1        5.907   2.879   0.206  0.00  0.00    -0.202 F 
ATOM     25  C   LIG    1        4.708   2.576  -1.808  0.00  0.00    +0.158 A 
ATOM     26  F   LIG    1        5.282   3.662  -2.343  0.00  0.00    -0.202 F 
ATOM     27  C   LIG    1        3.791   1.851  -2.557  0.00  0.00    +0.042 A 
ATOM     28  C   LIG    1        3.183   0.718  -2.002  0.00  0.00    +0.013 A 
ENDBRANCH  18  21
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 8