REMARK  Name = BDB012946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.120   0.332  -1.158  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.892  -0.224  -0.834  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.325   0.305  -1.439  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -1.453  -0.527  -0.817  0.00  0.00    +0.095 C 
ATOM      5  C   LIG    1       -0.907  -0.811   0.586  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.575  -1.053   0.324  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        2.189   1.294  -1.922  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   4   8
ATOM      8  N   LIG    1       -2.807   0.034  -0.824  0.00  0.00    -0.293 N 
ATOM      9  C   LIG    1       -3.866  -0.888  -0.747  0.00  0.00    +0.247 C 
ATOM     10  O   LIG    1       -3.701  -2.104  -0.809  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -5.245  -0.341  -0.584  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -5.480   1.041  -0.649  0.00  0.00    -0.034 A 
ATOM     13  C   LIG    1       -6.789   1.525  -0.527  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1       -7.849   0.640  -0.319  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -7.612  -0.732  -0.244  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -4.336   1.977  -0.907  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -6.313  -1.223  -0.380  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1       -3.045   1.394  -0.342  0.00  0.00    +0.113 C 
ENDBRANCH   4   8
BRANCH   1  23
ATOM     19  C   LIG    1        5.308  -0.652   0.314  0.00  0.00    +0.066 A 
ATOM     20  N   LIG    1        4.706  -1.845   0.231  0.00  0.00    -0.178 NA
ATOM     21  N   LIG    1        3.526  -1.573  -0.348  0.00  0.00    -0.272 N 
ATOM     22  H   LIG    1        2.919  -2.351  -0.581  0.00  0.00    +0.189 HD
ATOM     23  C   LIG    1        3.299  -0.244  -0.564  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1        4.475   0.376  -0.187  0.00  0.00    +0.057 A 
BRANCH  19  26
ATOM     25  C   LIG    1        6.721   0.326   2.140  0.00  0.00    +0.014 C 
ATOM     26  C   LIG    1        6.695  -0.542   0.880  0.00  0.00    +0.033 C 
ATOM     27  C   LIG    1        7.686  -0.011  -0.158  0.00  0.00    +0.014 C 
ENDBRANCH  19  26
ENDBRANCH   1  23
TORSDOF 3