REMARK  Name = BDB059589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.807   1.978   1.039  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1       -0.478   2.082   1.431  0.00  0.00    +0.164 A 
ATOM      3  C   LIG    1        0.388   1.022   1.155  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1       -0.076  -0.135   0.521  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.427  -0.287   0.141  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1       -2.277   0.806   0.422  0.00  0.00    +0.036 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -3.039   4.108  -0.269  0.00  0.00    +0.200 C 
ATOM      8  S   LIG    1       -2.950   3.301   1.308  0.00  0.00    -0.002 S 
ATOM      9  O   LIG    1       -2.314   4.207   2.250  0.00  0.00    -0.170 OA
ATOM     10  O   LIG    1       -4.237   2.704   1.604  0.00  0.00    -0.170 OA
ENDBRANCH   1   8
BRANCH   5  11
ATOM     11  C   LIG    1       -1.970  -1.612  -0.594  0.00  0.00    +0.082 C 
ATOM     12  C   LIG    1       -1.248  -2.972  -0.282  0.00  0.00    +0.026 C 
ATOM     13  C   LIG    1       -2.627  -3.658  -0.284  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -3.244  -2.284   0.035  0.00  0.00    +0.026 C 
BRANCH  11  15
ATOM     15  C   LIG    1       -2.104  -1.333  -2.024  0.00  0.00    +0.074 C 
ATOM     16  N   LIG    1       -2.235  -1.101  -3.154  0.00  0.00    -0.196 NA
ENDBRANCH  11  15
ENDBRANCH   5  11
BRANCH   2  17
ATOM     17  O   LIG    1        0.063   3.164   2.075  0.00  0.00    -0.503 OA
ATOM     18  H   LIG    1       -0.650   3.765   2.391  0.00  0.00    +0.292 HD
ENDBRANCH   2  17
BRANCH   3  19
ATOM     19  N   LIG    1        1.778   1.177   1.461  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        1.945   1.867   2.202  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.800   1.543   0.160  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1        2.021   2.039  -0.959  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        3.915   2.291   0.697  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.411  -0.055  -0.290  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1        2.977  -0.705  -1.447  0.00  0.00    +0.143 A 
ATOM     26  C   LIG    1        3.477  -1.969  -1.757  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        4.419  -2.576  -0.925  0.00  0.00    +0.019 A 
ATOM     28  C   LIG    1        4.859  -1.915   0.221  0.00  0.00    +0.020 A 
ATOM     29 BR   LIG    1        6.136  -2.738   1.345  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        4.364  -0.654   0.545  0.00  0.00    +0.047 A 
BRANCH  25  31
ATOM     31  O   LIG    1        2.055  -0.208  -2.325  0.00  0.00    -0.505 OA
ATOM     32  H   LIG    1        1.874   0.740  -2.140  0.00  0.00    +0.292 HD
ENDBRANCH  25  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 8