REMARK  Name = BDB044014
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.158  -0.736   1.647  0.00  0.00    +0.149 C 
ATOM      2  N   LIG    1        0.724   0.197   0.694  0.00  0.00    -0.337 N 
ATOM      3  C   LIG    1        1.921   0.063   0.010  0.00  0.00    +0.075 A 
ATOM      4  C   LIG    1        2.067   1.211  -0.747  0.00  0.00    +0.083 A 
ATOM      5  N   LIG    1        3.176   1.411  -1.536  0.00  0.00    -0.319 N 
ATOM      6  H   LIG    1        3.265   2.263  -2.074  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1        4.197   0.489  -1.618  0.00  0.00    +0.257 A 
ATOM      8  C   LIG    1        4.074  -0.769  -0.814  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        5.107  -1.714  -0.894  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1        5.026  -2.895  -0.163  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        3.916  -3.131   0.644  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        2.881  -2.190   0.728  0.00  0.00    +0.011 A 
ATOM     13  O   LIG    1        5.175   0.693  -2.333  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        0.952   2.031  -0.543  0.00  0.00    +0.072 A 
ATOM     15 BR   LIG    1        0.718   3.717  -1.337  0.00  0.00    -0.046 Br
ATOM     16  C   LIG    1        2.941  -0.995   0.004  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1        0.099   1.384   0.325  0.00  0.00    +0.121 A 
ENDROOT
BRANCH  17  18
ATOM     18  C   LIG    1       -1.167   1.839   0.848  0.00  0.00    +0.264 C 
ATOM     19  N   LIG    1       -2.273   1.788  -0.004  0.00  0.00    -0.295 N 
ATOM     20  C   LIG    1       -3.578   2.036   0.598  0.00  0.00    +0.123 C 
ATOM     21  C   LIG    1       -4.107   0.849   1.430  0.00  0.00    +0.100 C 
ATOM     22  N   LIG    1       -3.845  -0.516   0.944  0.00  0.00    -0.314 NA
ATOM     23  H   LIG    1       -4.490  -1.149   1.417  0.00  0.00    +0.122 HD
ATOM     24  C   LIG    1       -3.959  -0.682  -0.501  0.00  0.00    +0.082 C 
ATOM     25  C   LIG    1       -2.638  -0.376  -1.209  0.00  0.00    +0.034 C 
ATOM     26  C   LIG    1       -2.297   1.109  -1.298  0.00  0.00    +0.109 C 
ATOM     27  O   LIG    1       -1.265   2.221   2.013  0.00  0.00    -0.268 OA
ENDBRANCH  17  18
TORSDOF 1