REMARK  Name = BDB012022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.376   0.344   0.260  0.00  0.00    +0.143 A 
ATOM      2  N   LIG    1       -4.047   1.446   0.714  0.00  0.00    -0.323 N 
ATOM      3  H   LIG    1       -5.045   1.578   0.731  0.00  0.00    +0.169 HD
ATOM      4  C   LIG    1       -3.124   2.352   1.143  0.00  0.00    +0.160 A 
ATOM      5  C   LIG    1       -1.887   1.752   0.938  0.00  0.00    +0.130 A 
ATOM      6  C   LIG    1       -0.703   2.465   1.282  0.00  0.00    +0.075 A 
ATOM      7  C   LIG    1       -0.959   3.742   1.850  0.00  0.00    +0.059 A 
ATOM      8  C   LIG    1       -2.267   4.218   2.000  0.00  0.00    +0.130 A 
ATOM      9 BR   LIG    1        0.426   4.859   2.536  0.00  0.00    -0.047 Br
ATOM     10  N   LIG    1       -3.398   3.562   1.650  0.00  0.00    -0.235 NA
ATOM     11  N   LIG    1       -2.073   0.499   0.379  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   1  16
ATOM     12  C   LIG    1       -6.693  -3.105  -1.381  0.00  0.00    +0.172 C 
ATOM     13  N   LIG    1       -5.485  -2.399  -1.026  0.00  0.00    -0.274 N 
ATOM     14  N   LIG    1       -4.292  -2.985  -1.238  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1       -3.413  -2.076  -0.802  0.00  0.00    +0.145 A 
ATOM     16  C   LIG    1       -4.046  -0.918  -0.320  0.00  0.00    +0.055 A 
ATOM     17  C   LIG    1       -5.392  -1.151  -0.475  0.00  0.00    +0.119 A 
ENDBRANCH   1  16
BRANCH   6  18
ATOM     18  N   LIG    1        0.607   1.971   1.112  0.00  0.00    -0.325 N 
ATOM     19  C   LIG    1        1.449   2.713   0.144  0.00  0.00    +0.120 C 
ATOM     20  C   LIG    1        2.108   1.771  -0.892  0.00  0.00    +0.103 C 
ATOM     21  N   LIG    1        2.934   0.700  -0.287  0.00  0.00    -0.295 NA
ATOM     22  C   LIG    1        2.291   0.166   0.941  0.00  0.00    +0.103 C 
ATOM     23  C   LIG    1        0.788   0.506   1.084  0.00  0.00    +0.120 C 
BRANCH  21  24
ATOM     24  C   LIG    1        3.209  -0.349  -1.281  0.00  0.00    +0.121 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.318  -1.289  -0.875  0.00  0.00    -0.015 A 
ATOM     26  C   LIG    1        4.192  -2.662  -1.065  0.00  0.00    +0.115 A 
ATOM     27  N   LIG    1        5.150  -3.567  -0.758  0.00  0.00    -0.263 NA
ATOM     28  C   LIG    1        6.298  -3.079  -0.239  0.00  0.00    +0.111 A 
ATOM     29  C   LIG    1        6.533  -1.732  -0.020  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        5.529  -0.827  -0.349  0.00  0.00    +0.008 A 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH   6  18
TORSDOF 4