REMARK  Name = BDB022023
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.826  -0.918   1.293  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -1.713  -1.182   0.497  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.518  -1.737   1.121  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        0.632  -0.736   1.053  0.00  0.00    +0.032 C 
ATOM      5  C   LIG    1        0.801  -0.113  -0.349  0.00  0.00    +0.078 C 
ATOM      6  C   LIG    1       -0.134  -0.760  -1.381  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1       -1.580  -0.746  -0.894  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -2.845  -1.058   2.513  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -6.437   0.534  -0.508  0.00  0.00    +0.107 A 
ATOM     10  C   LIG    1       -5.900  -0.702  -0.898  0.00  0.00    +0.032 A 
ATOM     11  C   LIG    1       -4.719  -1.183  -0.322  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1       -4.061  -0.421   0.647  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1       -4.601   0.796   1.072  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -5.781   1.272   0.492  0.00  0.00    +0.032 A 
BRANCH   9  16
ATOM     15  O   LIG    1       -7.689   2.183  -1.225  0.00  0.00    -0.143 OA
ATOM     16  N   LIG    1       -7.612   0.956  -1.097  0.00  0.00    -0.031 NA
ENDBRANCH   9  16
ENDBRANCH   1  12
BRANCH   5  17
ATOM     17  C   LIG    1        2.259  -0.185  -0.805  0.00  0.00    +0.220 C 
ATOM     18  N   LIG    1        3.097   0.572  -0.007  0.00  0.00    -0.283 N 
ATOM     19  H   LIG    1        2.678   1.091   0.759  0.00  0.00    +0.155 HD
ATOM     20  O   LIG    1        2.600  -0.848  -1.779  0.00  0.00    -0.275 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.495   0.731  -0.127  0.00  0.00    +0.069 A 
ATOM     22  C   LIG    1        5.123   1.567   0.808  0.00  0.00    +0.146 A 
ATOM     23  F   LIG    1        4.381   2.166   1.754  0.00  0.00    -0.204 F 
ATOM     24  C   LIG    1        6.495   1.795   0.787  0.00  0.00    +0.055 A 
ATOM     25  C   LIG    1        7.262   1.175  -0.192  0.00  0.00    +0.021 A 
ATOM     26 BR   LIG    1        9.128   1.467  -0.246  0.00  0.00    -0.050 Br
ATOM     27  C   LIG    1        6.664   0.338  -1.134  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        5.281   0.116  -1.101  0.00  0.00    +0.027 A 
ENDBRANCH  18  21
ENDBRANCH   5  17
TORSDOF 4