REMARK  Name = BDB025454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        4.386   1.376  -0.477  0.00  0.00    -0.175 NA
ATOM      2  C   LIG    1        3.242   2.005   0.242  0.00  0.00    +0.166 C 
ATOM      3  C   LIG    1        2.055   1.089   0.178  0.00  0.00    +0.084 A 
ATOM      4  N   LIG    1        1.007   1.191   0.991  0.00  0.00    -0.166 NA
ATOM      5  N   LIG    1        0.116   0.240   0.551  0.00  0.00    -0.185 N 
ATOM      6  C   LIG    1        0.733  -0.594  -0.402  0.00  0.00    +0.126 A 
ATOM      7  C   LIG    1       -1.192   0.268   1.084  0.00  0.00    +0.256 C 
ATOM      8  O   LIG    1       -1.405   0.864   2.139  0.00  0.00    -0.270 OA
ATOM      9  C   LIG    1        1.936  -0.000  -0.709  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1        3.016  -0.376  -1.660  0.00  0.00    +0.057 C 
ATOM     11  C   LIG    1        4.044   0.758  -1.790  0.00  0.00    +0.114 C 
ENDROOT
BRANCH   7  12
ATOM     12  C   LIG    1       -2.265  -0.426   0.267  0.00  0.00    +0.111 C 
ATOM     13  C   LIG    1       -3.418   0.505  -0.026  0.00  0.00    -0.013 A 
ATOM     14  C   LIG    1       -4.742   0.105   0.069  0.00  0.00    +0.021 A 
ATOM     15  N   LIG    1       -5.541   1.162  -0.280  0.00  0.00    -0.349 N 
ATOM     16  H   LIG    1       -6.551   1.178  -0.290  0.00  0.00    +0.166 HD
ATOM     17  C   LIG    1       -4.737   2.208  -0.616  0.00  0.00    +0.107 A 
ATOM     18 CL   LIG    1       -5.475   3.654  -1.108  0.00  0.00    -0.064 Cl
ATOM     19  C   LIG    1       -5.232  -1.227   0.510  0.00  0.00    +0.053 C 
ATOM     20  C   LIG    1       -4.076  -2.241   0.461  0.00  0.00    +0.007 C 
ATOM     21  C   LIG    1       -3.421   1.854  -0.478  0.00  0.00    +0.044 A 
ATOM     22  C   LIG    1       -2.773  -1.667   1.049  0.00  0.00    +0.018 C 
ENDBRANCH   7  12
BRANCH   1  24
ATOM     23  C   LIG    1        4.935  -0.553   1.369  0.00  0.00    +0.215 C 
ATOM     24  S   LIG    1        5.658   0.783   0.436  0.00  0.00    +0.029 S 
ATOM     25  O   LIG    1        6.630   0.210  -0.471  0.00  0.00    -0.158 OA
ATOM     26  O   LIG    1        6.036   1.813   1.379  0.00  0.00    -0.158 OA
ENDBRANCH   1  24
BRANCH   6  27
ATOM     27  N   LIG    1        0.240  -1.763  -0.886  0.00  0.00    -0.343 N 
ATOM     28  H   LIG    1       -0.312  -2.374  -0.287  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        0.850  -2.330  -1.477  0.00  0.00    +0.144 HD
ENDBRANCH   6  27
TORSDOF 3