REMARK  Name = BDB012527
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.627  -0.526  -0.330  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1        0.658   0.046   0.671  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1       -0.620  -0.314   0.019  0.00  0.00    +0.057 A 
ATOM      4  C   LIG    1       -0.455  -0.950  -1.171  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1       -1.719  -1.220  -1.697  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1       -2.646  -0.714  -0.785  0.00  0.00    +0.051 A 
ATOM      7  N   LIG    1       -1.943  -0.176   0.292  0.00  0.00    -0.344 N 
ATOM      8  C   LIG    1       -2.499   0.399   1.497  0.00  0.00    +0.149 C 
ATOM      9  C   LIG    1        0.948  -1.110  -1.443  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1        1.386  -1.668  -2.434  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1        6.210  -1.377  -2.104  0.00  0.00    +0.049 C 
ATOM     12  C   LIG    1        5.257  -0.971  -1.026  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        5.854  -0.574   0.285  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        7.071  -0.610   0.447  0.00  0.00    -0.267 OA
ATOM     15  N   LIG    1        4.945  -0.172   1.259  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1        5.444   0.244   2.561  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        3.575  -0.164   1.044  0.00  0.00    +0.112 A 
ATOM     18  C   LIG    1        3.011  -0.533  -0.123  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        3.922  -0.938  -1.183  0.00  0.00    +0.033 A 
ENDBRANCH   1  18
BRANCH   6  20
ATOM     20  C   LIG    1       -4.069  -0.684  -0.815  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1       -4.721  -1.862  -0.797  0.00  0.00    +0.098 A 
ATOM     22  N   LIG    1       -6.106  -1.940  -0.817  0.00  0.00    -0.318 N 
ATOM     23  C   LIG    1       -6.726  -3.255  -0.785  0.00  0.00    +0.152 C 
ATOM     24  C   LIG    1       -6.914  -0.807  -0.859  0.00  0.00    +0.251 A 
ATOM     25  O   LIG    1       -8.142  -0.811  -0.857  0.00  0.00    -0.268 OA
ATOM     26  C   LIG    1       -6.197   0.495  -0.910  0.00  0.00    +0.071 A 
ATOM     27  C   LIG    1       -4.859   0.531  -0.891  0.00  0.00    +0.017 A 
ENDBRANCH   6  20
BRANCH   2  28
ATOM     28  C   LIG    1        0.795   1.546   0.880  0.00  0.00    -0.021 A 
ATOM     29  C   LIG    1        0.741   2.078   2.181  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1        0.850   3.455   2.394  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        1.010   4.314   1.309  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1        1.142   6.008   1.574  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1        1.060   3.808   0.013  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1        0.951   2.432  -0.201  0.00  0.00    +0.007 A 
ENDBRANCH   2  28
TORSDOF 3