REMARK  Name = BDB059812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.343  -3.381  -0.159  0.00  0.00    -0.150 OA
ATOM      2  S   LIG    1       -2.208  -2.557   0.198  0.00  0.00    +0.077 S 
ATOM      3  O   LIG    1       -1.421  -2.858   1.378  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1       -2.798  -0.892   0.364  0.00  0.00    +0.152 A 
ATOM      5  C   LIG    1       -3.399  -0.239  -0.713  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1       -3.846   1.077  -0.553  0.00  0.00    +0.085 A 
ATOM      7 CL   LIG    1       -4.588   1.910  -1.870  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1       -3.694   1.738   0.666  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1       -3.092   1.074   1.733  0.00  0.00    +0.021 A 
ATOM     10 BR   LIG    1       -2.877   1.964   3.386  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1       -2.644  -0.238   1.593  0.00  0.00    +0.048 A 
BRANCH   5  12
ATOM     12  O   LIG    1       -3.539  -0.874  -1.917  0.00  0.00    -0.503 OA
ATOM     13  H   LIG    1       -4.001  -0.268  -2.529  0.00  0.00    +0.292 HD
ENDBRANCH   5  12
ENDBRANCH   2   4
BRANCH   2  14
ATOM     14  N   LIG    1       -1.183  -2.476  -1.118  0.00  0.00    -0.198 N 
ATOM     15  H   LIG    1       -1.639  -2.688  -2.003  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -0.064  -1.671  -1.190  0.00  0.00    +0.156 A 
ATOM     17  N   LIG    1        0.418  -1.308  -2.411  0.00  0.00    -0.219 NA
ATOM     18  C   LIG    1        1.472  -0.563  -2.160  0.00  0.00    +0.206 A 
ATOM     19  N   LIG    1        1.708  -0.413  -0.810  0.00  0.00    -0.304 N 
ATOM     20  C   LIG    1        0.711  -1.136  -0.191  0.00  0.00    +0.137 A 
BRANCH  19  21
ATOM     21  C   LIG    1        2.752   0.332  -0.188  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1        2.858   0.379   1.210  0.00  0.00    +0.026 A 
ATOM     23  C   LIG    1        3.881   1.114   1.818  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        4.805   1.805   1.041  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        4.711   1.763  -0.347  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        3.691   1.031  -0.963  0.00  0.00    +0.026 A 
ENDBRANCH  19  21
ENDBRANCH  14  16
ENDBRANCH   2  14
TORSDOF 5