REMARK  Name = BDB046558
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.403  -0.420   0.109  0.00  0.00    +0.101 A 
ATOM      2  C   LIG    1       -1.936  -1.723   0.206  0.00  0.00    +0.097 A 
ATOM      3  N   LIG    1       -1.132  -2.796   0.455  0.00  0.00    -0.248 NA
ATOM      4  C   LIG    1        0.192  -2.539   0.567  0.00  0.00    +0.178 A 
ATOM      5  C   LIG    1        0.718  -1.266   0.443  0.00  0.00    +0.234 A 
ATOM      6  N   LIG    1       -0.062  -0.189   0.213  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -3.358  -2.071   0.034  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1       -4.085  -1.681  -1.105  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1       -5.436  -2.015  -1.250  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1       -6.075  -2.756  -0.259  0.00  0.00    +0.018 A 
ATOM     11 BR   LIG    1       -7.900  -3.206  -0.452  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1       -5.375  -3.171   0.870  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1       -4.025  -2.834   1.010  0.00  0.00    +0.011 A 
ENDBRANCH   2   7
BRANCH   1  17
ATOM     14  C   LIG    1       -3.688   3.181  -0.472  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1       -4.023   2.301   0.560  0.00  0.00    +0.019 A 
ATOM     16  C   LIG    1       -3.281   1.130   0.755  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1       -2.199   0.808  -0.083  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1       -1.867   1.714  -1.106  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1       -2.605   2.887  -1.304  0.00  0.00    +0.019 A 
BRANCH  14  21
ATOM     20  N   LIG    1       -5.061   5.351  -0.835  0.00  0.00    -0.191 NA
ATOM     21  C   LIG    1       -4.446   4.381  -0.672  0.00  0.00    +0.099 C 
ENDBRANCH  14  21
ENDBRANCH   1  17
BRANCH   5  22
ATOM     22  O   LIG    1        2.082  -1.124   0.569  0.00  0.00    -0.475 OA
BRANCH  22  23
ATOM     23  C   LIG    1        2.529   0.227   0.416  0.00  0.00    +0.234 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.055   0.260   0.564  0.00  0.00    +0.029 C 
ATOM     25  C   LIG    1        4.573   1.703   0.537  0.00  0.00    +0.022 C 
ATOM     26  C   LIG    1        6.099   1.748   0.578  0.00  0.00    +0.081 C 
ATOM     27  N   LIG    1        6.682   0.971  -0.514  0.00  0.00    -0.316 NA
ATOM     28  H   LIG    1        7.699   1.022  -0.458  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1        6.267  -0.430  -0.453  0.00  0.00    +0.081 C 
ATOM     30  C   LIG    1        4.748  -0.566  -0.532  0.00  0.00    +0.022 C 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   5  22
TORSDOF 6