REMARK  Name = BDB012712
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.658   0.081   0.099  0.00  0.00    +0.153 A 
ATOM      2  C   LIG    1        0.141   1.251  -0.075  0.00  0.00    +0.044 A 
ATOM      3  C   LIG    1        1.444   0.787  -0.262  0.00  0.00    +0.071 A 
ATOM      4  C   LIG    1        2.525   1.659  -0.472  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1        2.260   3.032  -0.488  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1        0.968   3.504  -0.302  0.00  0.00    +0.124 A 
ATOM      7  F   LIG    1        0.747   4.825  -0.324  0.00  0.00    -0.205 F 
ATOM      8  N   LIG    1        1.345  -0.584  -0.186  0.00  0.00    -0.258 N 
ATOM      9  C   LIG    1       -0.104   2.640  -0.095  0.00  0.00    +0.051 A 
ATOM     10  N   LIG    1        0.088  -1.020   0.025  0.00  0.00    -0.155 NA
ENDROOT
BRANCH   8  11
ATOM     11  C   LIG    1        2.392  -1.579  -0.306  0.00  0.00    +0.123 C 
ATOM     12  C   LIG    1        3.054  -1.621  -1.682  0.00  0.00    +0.107 C 
ATOM     13  N   LIG    1        4.400  -2.134  -1.405  0.00  0.00    -0.314 NA
ATOM     14  H   LIG    1        5.040  -1.918  -2.168  0.00  0.00    +0.122 HD
ATOM     15  C   LIG    1        4.809  -1.478  -0.166  0.00  0.00    +0.083 C 
ATOM     16  C   LIG    1        3.549  -1.442   0.689  0.00  0.00    +0.043 C 
ENDBRANCH   8  11
BRANCH   1  17
ATOM     17  N   LIG    1       -1.995   0.155   0.307  0.00  0.00    -0.296 N 
ATOM     18  H   LIG    1       -2.407   1.092   0.333  0.00  0.00    +0.154 HD
BRANCH  17  20
ATOM     19  C   LIG    1       -4.337  -0.513   0.702  0.00  0.00    +0.083 A 
ATOM     20  C   LIG    1       -2.978  -0.845   0.505  0.00  0.00    +0.065 A 
ATOM     21  C   LIG    1       -2.693  -2.210   0.521  0.00  0.00    +0.134 A 
ATOM     22  N   LIG    1       -3.607  -3.201   0.707  0.00  0.00    -0.261 NA
ATOM     23  C   LIG    1       -4.885  -2.830   0.890  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1       -5.298  -1.515   0.896  0.00  0.00    +0.036 A 
BRANCH  19  26
ATOM     25  O   LIG    1       -4.019   1.869   0.548  0.00  0.00    -0.245 OA
ATOM     26  C   LIG    1       -4.759   0.913   0.704  0.00  0.00    +0.339 C 
BRANCH  26  27
ATOM     27  O   LIG    1       -6.079   1.082   0.900  0.00  0.00    -0.477 OA
ATOM     28  H   LIG    1       -6.209   2.054   0.877  0.00  0.00    +0.295 HD
ENDBRANCH  26  27
ENDBRANCH  19  26
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 5