REMARK  Name = BDB012987
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.999   0.579   0.680  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.057  -0.157  -0.024  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -1.362   0.061   0.232  0.00  0.00    +0.135 C 
ATOM      4  C   LIG    1       -2.070  -0.907  -0.708  0.00  0.00    +0.127 C 
ATOM      5  C   LIG    1       -1.138  -0.900  -1.927  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        0.247  -0.852  -1.293  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        0.645   1.396   1.528  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   4   8
ATOM      8  N   LIG    1       -3.451  -0.555  -0.942  0.00  0.00    -0.259 N 
ATOM      9  C   LIG    1       -4.529  -0.918  -0.163  0.00  0.00    +0.073 A 
ATOM     10  C   LIG    1       -5.636  -0.340  -0.780  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1       -6.907  -0.529  -0.220  0.00  0.00    +0.135 A 
ATOM     12  C   LIG    1       -7.052  -1.285   0.943  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1       -5.930  -1.849   1.543  0.00  0.00    +0.023 A 
ATOM     14 BR   LIG    1       -6.140  -2.872   3.122  0.00  0.00    -0.050 Br
ATOM     15  F   LIG    1       -7.991   0.012  -0.791  0.00  0.00    -0.205 F 
ATOM     16  C   LIG    1       -5.112   0.337  -1.898  0.00  0.00    +0.145 A 
ATOM     17  C   LIG    1       -4.644  -1.681   1.010  0.00  0.00    +0.043 A 
ATOM     18  N   LIG    1       -3.788   0.212  -1.999  0.00  0.00    -0.178 NA
ENDBRANCH   4   8
BRANCH   1  23
ATOM     19  C   LIG    1        4.591   0.514   0.056  0.00  0.00    +0.066 A 
ATOM     20  N   LIG    1        4.294  -0.778  -0.131  0.00  0.00    -0.178 NA
ATOM     21  N   LIG    1        2.979  -0.848   0.123  0.00  0.00    -0.272 N 
ATOM     22  H   LIG    1        2.542  -1.762   0.113  0.00  0.00    +0.189 HD
ATOM     23  C   LIG    1        2.391   0.356   0.384  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1        3.437   1.258   0.396  0.00  0.00    +0.057 A 
BRANCH  19  26
ATOM     25  C   LIG    1        6.128   2.025  -1.226  0.00  0.00    +0.014 C 
ATOM     26  C   LIG    1        6.005   0.997  -0.100  0.00  0.00    +0.033 C 
ATOM     27  C   LIG    1        6.552   1.568   1.210  0.00  0.00    +0.014 C 
ENDBRANCH  19  26
ENDBRANCH   1  23
TORSDOF 3