REMARK  Name = BDB002872
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.218  -0.562   0.280  0.00  0.00    +0.241 C 
ATOM      2  N   LIG    1       -1.000  -1.187   0.025  0.00  0.00    -0.174 N 
ATOM      3  C   LIG    1       -0.867  -2.650   0.009  0.00  0.00    +0.107 C 
ATOM      4  C   LIG    1       -1.688  -3.306  -1.107  0.00  0.00    +0.046 C 
ATOM      5  C   LIG    1       -1.158  -3.285   1.373  0.00  0.00    +0.046 C 
ATOM      6  S   LIG    1        0.903  -2.941  -0.368  0.00  0.00    -0.061 S 
ATOM      7  C   LIG    1        1.178  -1.212  -0.441  0.00  0.00    +0.178 C 
ATOM      8  N   LIG    1        0.146  -0.465  -0.227  0.00  0.00    -0.153 NA
ATOM      9  O   LIG    1       -3.234  -1.232   0.503  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1       -1.948   1.569  -1.093  0.00  0.00    +0.020 C 
ATOM     11  C   LIG    1       -2.298   0.988   0.284  0.00  0.00    +0.040 C 
ATOM     12  C   LIG    1       -1.417   1.590   1.389  0.00  0.00    +0.020 C 
ATOM     13  C   LIG    1       -3.759   1.398   0.593  0.00  0.00    +0.020 C 
ENDBRANCH   1  11
BRANCH   7  14
ATOM     14  N   LIG    1        2.473  -0.894  -0.721  0.00  0.00    -0.293 N 
ATOM     15  H   LIG    1        3.082  -1.691  -0.844  0.00  0.00    +0.154 HD
BRANCH  14  16
ATOM     16  C   LIG    1        3.090   0.357  -0.863  0.00  0.00    +0.033 A 
ATOM     17  C   LIG    1        4.465   0.395  -1.158  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1        5.144   1.607  -1.313  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        4.460   2.809  -1.177  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        3.099   2.795  -0.886  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        2.424   1.579  -0.731  0.00  0.00    +0.023 A 
ENDBRANCH  14  16
ENDBRANCH   7  14
TORSDOF 3