REMARK  Name = BDB046449
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.866  -0.608  -0.741  0.00  0.00    +0.134 C 
ATOM      2  N   LIG    1       -2.477  -0.223  -0.568  0.00  0.00    -0.277 N 
ATOM      3  C   LIG    1       -2.074   0.687   0.540  0.00  0.00    +0.193 C 
ATOM      4  S   LIG    1       -1.804   2.400  -0.156  0.00  0.00    -0.053 S 
ATOM      5  S   LIG    1       -0.351   2.018  -1.583  0.00  0.00    -0.054 S 
ATOM      6  C   LIG    1       -0.168   0.197  -1.350  0.00  0.00    +0.174 C 
ATOM      7  N   LIG    1        0.220  -0.054   0.041  0.00  0.00    -0.266 N 
ATOM      8  C   LIG    1        1.565  -0.591   0.183  0.00  0.00    +0.137 C 
ATOM      9  C   LIG    1        2.091  -0.413  -1.229  0.00  0.00    -0.043 C 
ATOM     10  C   LIG    1        3.360  -0.086  -1.508  0.00  0.00    +0.001 C 
ATOM     11  C   LIG    1        4.311   0.117  -0.444  0.00  0.00    -0.002 C 
ATOM     12  C   LIG    1        3.915   0.226   0.834  0.00  0.00    +0.006 C 
ATOM     13  C   LIG    1        2.483   0.050   1.274  0.00  0.00    +0.162 C 
ATOM     14  C   LIG    1        0.943  -0.421  -2.198  0.00  0.00    +0.080 C 
ATOM     15  C   LIG    1       -0.688   0.178   1.060  0.00  0.00    +0.255 C 
ATOM     16  O   LIG    1       -0.429   0.023   2.249  0.00  0.00    -0.272 OA
ATOM     17  C   LIG    1       -1.561  -0.438  -1.616  0.00  0.00    +0.252 C 
ATOM     18  O   LIG    1       -1.859  -0.982  -2.676  0.00  0.00    -0.272 OA
ENDROOT
BRANCH  13  19
ATOM     19  O   LIG    1        2.535  -0.788   2.434  0.00  0.00    -0.386 OA
ATOM     20  H   LIG    1        2.949  -1.627   2.171  0.00  0.00    +0.210 HD
ENDBRANCH  13  19
BRANCH   3  21
ATOM     21  C   LIG    1       -3.056   0.797   1.730  0.00  0.00    +0.203 C 
BRANCH  21  22
ATOM     22  O   LIG    1       -3.274  -0.456   2.392  0.00  0.00    -0.391 OA
ATOM     23  H   LIG    1       -2.445  -0.667   2.870  0.00  0.00    +0.210 HD
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 3