REMARK  Name = BDB039586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.063  -0.700   0.487  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.053   0.370   0.639  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.341  -0.090   0.148  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.857  -1.296   0.834  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.242  -2.232   1.170  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.523  -2.060   0.321  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.710   0.382  -1.219  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.319   1.024  -0.088  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.135   0.640   0.468  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.806   1.335   1.761  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.288  -0.352  -0.080  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.765  -0.989  -1.236  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        4.979  -0.626  -1.817  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        8.955   2.303  -1.456  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.634   1.842  -1.129  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.189   2.122  -0.257  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.018   0.813  -1.810  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.481   0.274  -2.809  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.921  -1.962   0.072  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.177  -1.131  -0.052  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -4.068  -1.036   1.023  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.824  -1.710   2.159  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.220  -0.258   0.930  0.00  0.00    +0.087 A 
ATOM     24  N   LIG    1       -6.108  -0.178   2.037  0.00  0.00    -0.319 N 
ATOM     25  H   LIG    1       -5.881  -0.688   2.882  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -7.281   0.563   2.058  0.00  0.00    +0.260 A 
ATOM     27  C   LIG    1       -7.564   1.281   0.835  0.00  0.00    +0.084 A 
ATOM     28  C   LIG    1       -6.721   1.220  -0.255  0.00  0.00    +0.080 A 
ATOM     29  N   LIG    1       -7.287   2.003  -1.214  0.00  0.00    -0.276 N 
ATOM     30  H   LIG    1       -6.954   2.201  -2.151  0.00  0.00    +0.189 HD
ATOM     31  N   LIG    1       -8.446   2.569  -0.819  0.00  0.00    -0.181 NA
ATOM     32  C   LIG    1       -8.610   2.124   0.435  0.00  0.00    +0.148 A 
ATOM     33  O   LIG    1       -8.010   0.597   3.043  0.00  0.00    -0.267 OA
ATOM     34  C   LIG    1       -5.498   0.443  -0.263  0.00  0.00    +0.027 A 
ATOM     35  C   LIG    1       -4.622   0.355  -1.344  0.00  0.00    +0.012 A 
ATOM     36  C   LIG    1       -3.467  -0.429  -1.236  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4