REMARK  Name = BDB029743
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.002  -0.094   0.135  0.00  0.00    +0.014 A 
ATOM      2  C   LIG    1       -0.165   0.085  -0.578  0.00  0.00    +0.122 A 
ATOM      3  N   LIG    1       -1.208   0.074   0.324  0.00  0.00    -0.239 N 
ATOM      4  N   LIG    1       -0.754  -0.105   1.590  0.00  0.00    -0.174 NA
ATOM      5  C   LIG    1        0.571  -0.204   1.467  0.00  0.00    +0.142 A 
ENDROOT
BRANCH   1   9
ATOM      6  O   LIG    1        4.754  -0.181  -1.982  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        4.730  -0.313  -0.769  0.00  0.00    +0.256 C 
ATOM      8  C   LIG    1        3.504  -0.302   0.080  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1        2.293  -0.137  -0.470  0.00  0.00    +0.031 C 
ATOM     10  S   LIG    1        3.949  -0.523   1.731  0.00  0.00    -0.061 S 
ATOM     11  C   LIG    1        5.652  -0.627   1.355  0.00  0.00    +0.118 C 
ATOM     12  S   LIG    1        6.888  -0.852   2.433  0.00  0.00    -0.027 S 
ATOM     13  N   LIG    1        5.834  -0.494   0.014  0.00  0.00    -0.270 N 
ATOM     14  H   LIG    1        6.753  -0.526  -0.403  0.00  0.00    +0.156 HD
ENDBRANCH   1   9
BRANCH   3  15
ATOM     15  C   LIG    1       -2.601   0.223   0.062  0.00  0.00    +0.065 A 
ATOM     16  C   LIG    1       -3.082   0.408  -1.242  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1       -4.456   0.551  -1.468  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1       -5.348   0.509  -0.399  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       -7.035   0.685  -0.686  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -4.882   0.325   0.900  0.00  0.00    +0.022 A 
ATOM     21  C   LIG    1       -3.511   0.182   1.132  0.00  0.00    +0.029 A 
ENDBRANCH   3  15
TORSDOF 2