REMARK  Name = BDB042712
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.944   0.424  -0.729  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.538   1.818  -0.991  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.329   1.887  -1.953  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.862   1.110  -1.551  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.480  -0.082  -0.758  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.945  -0.612  -1.045  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1        5.938  -0.595  -0.068  0.00  0.00    +0.125 A 
ATOM      8  N   LIG    1        5.111  -1.532  -0.581  0.00  0.00    -0.249 NA
ATOM      9  C   LIG    1        3.822  -1.158  -0.785  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1        3.274   0.103  -0.514  0.00  0.00    +0.048 A 
ATOM     11  C   LIG    1        4.181   1.027   0.022  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1        5.520   0.689   0.247  0.00  0.00    +0.035 A 
BRANCH   7  16
ATOM     13  C   LIG    1        9.253  -1.005   1.715  0.00  0.00    +0.128 C 
ATOM     14  N   LIG    1        7.941  -0.547   1.332  0.00  0.00    -0.313 N 
ATOM     15  H   LIG    1        7.327  -0.214   2.064  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1        7.361  -1.010   0.158  0.00  0.00    +0.262 C 
ATOM     17  O   LIG    1        7.954  -1.723  -0.643  0.00  0.00    -0.269 OA
ENDBRANCH   7  16
ENDBRANCH   1  10
BRANCH   4  18
ATOM     18  C   LIG    1       -1.841   1.945  -0.842  0.00  0.00    +0.119 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.169   1.248  -0.633  0.00  0.00    -0.029 A 
ATOM     20  C   LIG    1       -3.660   1.006   0.658  0.00  0.00    +0.033 A 
ATOM     21  C   LIG    1       -4.890   0.361   0.831  0.00  0.00    +0.071 A 
ATOM     22  C   LIG    1       -5.659  -0.055  -0.267  0.00  0.00    +0.123 A 
ATOM     23  N   LIG    1       -6.901  -0.706  -0.107  0.00  0.00    -0.242 NA
ATOM     24  C   LIG    1       -7.333  -0.921   1.101  0.00  0.00    +0.103 A 
ATOM     25  C   LIG    1       -6.563  -0.503   2.350  0.00  0.00    +0.270 A 
ATOM     26  O   LIG    1       -7.008  -0.724   3.466  0.00  0.00    -0.266 OA
ATOM     27  C   LIG    1       -8.648  -1.610   1.324  0.00  0.00    +0.071 C 
ATOM     28  C   LIG    1       -5.156   0.194  -1.547  0.00  0.00    +0.151 A 
ATOM     29  F   LIG    1       -5.851  -0.184  -2.632  0.00  0.00    -0.203 F 
ATOM     30  N   LIG    1       -5.364   0.125   2.126  0.00  0.00    -0.319 N 
ATOM     31  H   LIG    1       -4.839   0.410   2.940  0.00  0.00    +0.169 HD
ATOM     32  C   LIG    1       -3.932   0.836  -1.735  0.00  0.00    +0.045 A 
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 4