REMARK  Name = BDB059827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.551  -0.126  -3.021  0.00  0.00    -0.150 OA
ATOM      2  S   LIG    1        2.426   0.952  -2.065  0.00  0.00    +0.078 S 
ATOM      3  O   LIG    1        2.859   2.294  -2.419  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1        3.334   0.531  -0.604  0.00  0.00    +0.152 A 
ATOM      5  C   LIG    1        3.834   1.525   0.245  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1        4.531   1.142   1.400  0.00  0.00    +0.085 A 
ATOM      7 CL   LIG    1        5.150   2.317   2.506  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        4.755  -0.207   1.684  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1        4.283  -1.181   0.809  0.00  0.00    +0.021 A 
ATOM     10 BR   LIG    1        4.590  -3.008   1.186  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1        3.582  -0.822  -0.339  0.00  0.00    +0.048 A 
BRANCH   5  12
ATOM     12  O   LIG    1        3.669   2.864   0.007  0.00  0.00    -0.503 OA
ATOM     13  H   LIG    1        3.518   3.027  -0.950  0.00  0.00    +0.292 HD
ENDBRANCH   5  12
ENDBRANCH   2   4
BRANCH   2  14
ATOM     14  N   LIG    1        0.868   1.100  -1.546  0.00  0.00    -0.182 N 
ATOM     15  H   LIG    1        0.444   2.020  -1.562  0.00  0.00    +0.177 HD
BRANCH  14  16
ATOM     16  C   LIG    1        0.121   0.082  -1.030  0.00  0.00    +0.254 A 
ATOM     17  N   LIG    1       -1.125   0.321  -0.618  0.00  0.00    -0.132 NA
ATOM     18  N   LIG    1       -1.510  -0.895  -0.188  0.00  0.00    -0.247 N 
ATOM     19  C   LIG    1       -0.502  -1.797  -0.330  0.00  0.00    +0.221 A 
ATOM     20  N   LIG    1        0.543  -1.199  -0.852  0.00  0.00    -0.201 NA
BRANCH  18  21
ATOM     21  C   LIG    1       -2.836  -1.133   0.346  0.00  0.00    +0.109 C 
ATOM     22  C   LIG    1       -3.200  -0.192   1.506  0.00  0.00    +0.027 C 
ATOM     23  C   LIG    1       -4.223   0.773   0.922  0.00  0.00    +0.002 C 
ATOM     24  C   LIG    1       -5.008  -0.098  -0.042  0.00  0.00    +0.002 C 
ATOM     25  C   LIG    1       -3.940  -0.955  -0.710  0.00  0.00    +0.027 C 
ENDBRANCH  18  21
ENDBRANCH  14  16
ENDBRANCH   2  14
TORSDOF 5