REMARK  Name = BDB039617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.129   0.420  -0.755  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.860  -0.648  -1.744  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.500  -0.406  -2.438  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.626  -0.318  -1.478  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.329   0.738  -0.486  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.028   0.534   0.233  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.946   0.679   0.942  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        5.646  -0.466   0.281  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        4.406  -0.533  -0.260  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        4.136  -1.684  -0.899  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.416   0.469  -0.182  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        3.804   1.633   0.504  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.071   1.745   1.075  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.461  -0.444   1.757  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.080  -0.375   1.365  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.676  -1.102   0.779  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.318   0.760   1.539  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.704   1.769   2.118  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.883  -0.073  -2.200  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.110  -0.282  -1.345  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.565  -1.579  -1.068  0.00  0.00    +0.128 A 
ATOM     22  F   LIG    1       -2.926  -2.636  -1.590  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -4.683  -1.810  -0.270  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -5.370  -0.725   0.269  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1       -4.929   0.593  -0.001  0.00  0.00    +0.050 A 
ATOM     26  N   LIG    1       -5.614   1.708   0.537  0.00  0.00    -0.319 N 
ATOM     27  H   LIG    1       -5.303   2.650   0.345  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1       -6.738   1.607   1.347  0.00  0.00    +0.292 A 
ATOM     29  C   LIG    1       -7.147   0.247   1.592  0.00  0.00    +0.199 A 
ATOM     30  O   LIG    1       -8.223  -0.075   2.359  0.00  0.00    -0.457 OA
ATOM     31  C   LIG    1       -8.296  -1.435   2.362  0.00  0.00    +0.196 A 
ATOM     32  C   LIG    1       -7.280  -1.984   1.606  0.00  0.00    +0.050 A 
ATOM     33  O   LIG    1       -7.284   2.618   1.780  0.00  0.00    -0.264 OA
ATOM     34  C   LIG    1       -6.537  -0.891   1.108  0.00  0.00    +0.035 A 
ATOM     35  C   LIG    1       -3.807   0.810  -0.803  0.00  0.00    +0.034 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4