REMARK  Name = BDB006980
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.215  -1.061   0.974  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        1.435  -0.692   0.435  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        2.050  -0.980  -0.793  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        3.242  -0.250  -0.902  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        4.057  -0.360  -2.024  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        3.676  -1.230  -3.045  0.00  0.00    +0.015 A 
ATOM      7  C   LIG    1        2.499  -1.977  -2.921  0.00  0.00    +0.020 A 
ATOM      8 BR   LIG    1        2.013  -3.173  -4.305  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        3.467   0.636   0.313  0.00  0.00    +0.034 C 
ATOM     10  C   LIG    1        4.870   0.450   0.903  0.00  0.00    +0.020 C 
ATOM     11  C   LIG    1        1.680  -1.865  -1.792  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        2.389   0.064   1.262  0.00  0.00    +0.127 C 
ATOM     13  O   LIG    1        0.008  -0.920   2.185  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -0.878  -1.576   0.023  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -2.581   0.155   0.691  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.239  -1.290   0.515  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -3.271  -1.977  -0.276  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -4.663  -1.937   0.428  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -4.913  -3.228   1.213  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -4.828  -0.798   1.362  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -4.325  -1.043   2.220  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.126   0.379   0.815  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -2.016   1.140  -0.364  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -1.903   3.412  -0.998  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -2.400   2.481  -0.046  0.00  0.00    -0.381 OA
ENDBRANCH  23  25
ENDBRANCH  15  23
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   9  26
ATOM     26  C   LIG    1        3.176   2.111  -0.056  0.00  0.00    +0.172 C 
BRANCH  26  27
ATOM     27  O   LIG    1        3.757   3.066   0.834  0.00  0.00    -0.382 OA
ATOM     28  C   LIG    1        2.978   3.345   1.988  0.00  0.00    +0.194 C 
ENDBRANCH  26  27
ENDBRANCH   9  26
TORSDOF 6