REMARK  Name = BDB006594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.085  -0.432  -0.046  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.715   0.462  -0.958  0.00  0.00    +0.146 C 
ATOM      3  C   LIG    1       -2.082  -0.020  -0.700  0.00  0.00    +0.028 A 
ATOM      4  C   LIG    1       -3.422   0.144  -1.039  0.00  0.00    +0.141 A 
ATOM      5  N   LIG    1       -4.205  -0.717  -0.362  0.00  0.00    -0.178 NA
ATOM      6  N   LIG    1       -3.336  -1.424   0.403  0.00  0.00    -0.256 N 
ATOM      7  C   LIG    1       -2.067  -1.023   0.220  0.00  0.00    +0.129 A 
ATOM      8  C   LIG    1       -0.764  -1.327   0.678  0.00  0.00    +0.270 C 
ATOM      9  O   LIG    1       -0.484  -2.179   1.502  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  17
ATOM     10  C   LIG    1        4.353  -2.081   1.945  0.00  0.00    +0.049 C 
ATOM     11  C   LIG    1        3.569  -1.228   0.999  0.00  0.00    +0.016 A 
ATOM     12  C   LIG    1        4.352  -0.326   0.101  0.00  0.00    +0.254 A 
ATOM     13  O   LIG    1        5.579  -0.313   0.155  0.00  0.00    -0.267 OA
ATOM     14  N   LIG    1        3.596   0.464  -0.761  0.00  0.00    -0.316 N 
ATOM     15  C   LIG    1        4.281   1.381  -1.660  0.00  0.00    +0.152 C 
ATOM     16  C   LIG    1        2.212   0.416  -0.796  0.00  0.00    +0.112 A 
ATOM     17  C   LIG    1        1.483  -0.393   0.000  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1        2.226  -1.234   0.926  0.00  0.00    +0.033 A 
ENDBRANCH   1  17
BRANCH   2  19
ATOM     19  C   LIG    1       -0.726   1.935  -0.594  0.00  0.00    -0.022 A 
ATOM     20  C   LIG    1       -0.601   2.388   0.732  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -0.619   3.754   1.026  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -0.766   4.683  -0.000  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -0.787   6.364   0.361  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -0.898   4.257  -1.319  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.880   2.892  -1.615  0.00  0.00    +0.007 A 
ENDBRANCH   2  19
BRANCH   6  26
ATOM     26  C   LIG    1       -3.768  -2.487   1.329  0.00  0.00    +0.108 C 
ATOM     27  C   LIG    1       -3.403  -3.937   1.110  0.00  0.00    +0.029 C 
ATOM     28  C   LIG    1       -4.829  -3.497   0.958  0.00  0.00    +0.029 C 
ENDBRANCH   6  26
TORSDOF 3