REMARK  Name = BDB039585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.049  -0.428   0.726  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.732   0.077   2.074  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.358  -0.473   2.517  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.770  -0.007   1.675  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.309   0.330   0.307  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.905  -0.477  -0.214  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.791   0.271  -0.991  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.098  -0.821  -1.380  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        3.889  -1.048  -0.796  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.221  -2.320  -1.238  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.307  -0.194   0.168  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        4.082   0.913   0.545  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.329   1.157  -0.033  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.489   1.018  -1.313  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.141   0.919  -0.812  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.017   0.796   0.184  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.120   0.489  -1.650  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.281   0.283  -2.848  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.848  -1.010   1.678  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.168  -0.466   1.179  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.897  -1.162   0.208  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.411  -2.305  -0.303  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.125  -0.684  -0.245  0.00  0.00    +0.089 A 
ATOM     24  N   LIG    1       -5.851  -1.401  -1.237  0.00  0.00    -0.319 N 
ATOM     25  H   LIG    1       -5.459  -2.259  -1.604  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -7.081  -1.014  -1.756  0.00  0.00    +0.260 A 
ATOM     27  C   LIG    1       -7.618   0.217  -1.213  0.00  0.00    +0.085 A 
ATOM     28  C   LIG    1       -6.917   0.906  -0.255  0.00  0.00    +0.149 A 
ATOM     29  O   LIG    1       -7.561   2.026   0.139  0.00  0.00    -0.462 OA
ATOM     30  C   LIG    1       -8.716   2.057  -0.591  0.00  0.00    +0.196 A 
ATOM     31  C   LIG    1       -8.796   0.967  -1.435  0.00  0.00    +0.055 A 
ATOM     32  O   LIG    1       -7.657  -1.677  -2.612  0.00  0.00    -0.267 OA
ATOM     33  C   LIG    1       -5.643   0.513   0.288  0.00  0.00    +0.044 A 
ATOM     34  C   LIG    1       -4.938   1.215   1.262  0.00  0.00    +0.014 A 
ATOM     35  C   LIG    1       -3.707   0.723   1.707  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4