REMARK  Name = BDB059820
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.492  -2.759   1.824  0.00  0.00    -0.150 OA
ATOM      2  S   LIG    1        2.582  -1.630   1.792  0.00  0.00    +0.077 S 
ATOM      3  O   LIG    1        2.083  -1.056   3.022  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1        3.354  -0.358   0.824  0.00  0.00    +0.152 A 
ATOM      5  C   LIG    1        3.096   1.001   1.030  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1        3.809   1.950   0.281  0.00  0.00    +0.085 A 
ATOM      7 CL   LIG    1        3.535   3.646   0.478  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        4.758   1.550  -0.663  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1        5.004   0.196  -0.858  0.00  0.00    +0.021 A 
ATOM     10 BR   LIG    1        6.288  -0.351  -2.131  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1        4.316  -0.761  -0.117  0.00  0.00    +0.048 A 
BRANCH   5  12
ATOM     12  O   LIG    1        2.173   1.471   1.924  0.00  0.00    -0.503 OA
ATOM     13  H   LIG    1        1.475   0.796   2.082  0.00  0.00    +0.292 HD
ENDBRANCH   5  12
ENDBRANCH   2   4
BRANCH   2  14
ATOM     14  N   LIG    1        1.306  -2.110   0.832  0.00  0.00    -0.198 N 
ATOM     15  H   LIG    1        1.356  -3.066   0.495  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  C   LIG    1        0.188  -1.337   0.608  0.00  0.00    +0.156 A 
ATOM     17  N   LIG    1        0.063  -0.055   1.059  0.00  0.00    -0.220 NA
ATOM     18  C   LIG    1       -1.117   0.354   0.650  0.00  0.00    +0.201 A 
ATOM     19  N   LIG    1       -1.764  -0.623  -0.052  0.00  0.00    -0.331 N 
ATOM     20  C   LIG    1       -0.933  -1.711  -0.095  0.00  0.00    +0.132 A 
BRANCH  19  21
ATOM     21  C   LIG    1       -3.083  -0.534  -0.649  0.00  0.00    +0.103 C 
ATOM     22  C   LIG    1       -4.175  -0.066   0.323  0.00  0.00    +0.106 C 
ATOM     23  N   LIG    1       -4.517   1.287  -0.122  0.00  0.00    -0.314 NA
ATOM     24  H   LIG    1       -5.458   1.546   0.174  0.00  0.00    +0.122 HD
ATOM     25  C   LIG    1       -4.416   1.250  -1.578  0.00  0.00    +0.083 C 
ATOM     26  C   LIG    1       -3.143   0.456  -1.819  0.00  0.00    +0.041 C 
ENDBRANCH  19  21
ENDBRANCH  14  16
ENDBRANCH   2  14
TORSDOF 5