REMARK  Name = BDB039618
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.227  -0.398  -0.048  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.172  -0.467  -1.077  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.225  -0.437  -0.414  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.485  -1.558   0.521  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.772  -2.067   1.106  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.919  -1.038   1.243  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.109   0.804  -1.012  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        5.284   0.478  -2.026  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        4.033   0.090  -1.685  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        3.249  -0.259  -2.720  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.523  -0.011  -0.371  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.435   0.348   0.633  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.734   0.756   0.323  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.889   0.999  -0.960  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.516   0.752  -0.596  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.324  -0.050  -0.009  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.490   1.242  -1.392  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.681   1.976  -2.354  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.454  -1.174   1.563  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.844  -0.877   1.009  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -3.536   0.339   1.252  0.00  0.00    -0.022 A 
ATOM     22  C   LIG    1       -2.905   1.399   2.120  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1       -4.796   0.534   0.636  0.00  0.00    +0.053 A 
ATOM     24  N   LIG    1       -5.493   1.766   0.783  0.00  0.00    -0.319 N 
ATOM     25  H   LIG    1       -5.101   2.534   1.304  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.730   2.046   0.223  0.00  0.00    +0.292 A 
ATOM     27  C   LIG    1       -7.274   0.958  -0.541  0.00  0.00    +0.199 A 
ATOM     28  C   LIG    1       -6.678  -0.265  -0.749  0.00  0.00    +0.035 A 
ATOM     29  C   LIG    1       -7.570  -1.007  -1.557  0.00  0.00    +0.050 A 
ATOM     30  C   LIG    1       -8.651  -0.181  -1.784  0.00  0.00    +0.196 A 
ATOM     31  O   LIG    1       -8.479   1.022  -1.168  0.00  0.00    -0.457 OA
ATOM     32  O   LIG    1       -7.256   3.142   0.400  0.00  0.00    -0.264 OA
ATOM     33  C   LIG    1       -5.381  -0.498  -0.149  0.00  0.00    +0.010 A 
ATOM     34  C   LIG    1       -4.711  -1.702  -0.337  0.00  0.00    +0.011 A 
ATOM     35  C   LIG    1       -3.455  -1.884   0.233  0.00  0.00    +0.006 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4