REMARK  Name = BDB006981
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.029  -1.127   0.022  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        1.244  -0.467  -0.159  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        2.456  -0.787   0.483  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        3.481   0.052   0.036  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        4.774  -0.071   0.533  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        5.033  -1.049   1.494  0.00  0.00    +0.015 A 
ATOM      7  C   LIG    1        4.003  -1.887   1.936  0.00  0.00    +0.020 A 
ATOM      8 BR   LIG    1        4.380  -3.208   3.239  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        2.991   1.018  -1.022  0.00  0.00    +0.034 C 
ATOM     10  C   LIG    1        3.615   0.681  -2.385  0.00  0.00    +0.020 C 
ATOM     11  C   LIG    1        2.705  -1.766   1.434  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        1.472   0.701  -1.026  0.00  0.00    +0.127 C 
ATOM     13  O   LIG    1       -0.109  -2.108   0.752  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -1.151  -0.524  -0.776  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -2.950  -1.014   0.925  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.454  -1.145  -0.482  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -3.492  -0.722  -1.437  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -4.774  -1.604  -1.336  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -4.732  -2.744  -2.358  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -4.987  -2.200   0.003  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -4.382  -3.024   0.065  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.492  -1.268   1.033  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -2.604   0.303   1.665  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -2.827   1.475   3.704  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -3.171   0.303   2.978  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        3.220   2.492  -0.633  0.00  0.00    +0.172 C 
BRANCH  26  27
ATOM     27  O   LIG    1        4.594   2.858  -0.788  0.00  0.00    -0.382 OA
ATOM     28  C   LIG    1        4.834   4.199  -0.385  0.00  0.00    +0.194 C 
ENDBRANCH  26  27
ENDBRANCH   9  26
TORSDOF 6