REMARK  Name = BDB039300
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.365  -0.558   0.565  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.407   0.517   0.878  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.050   0.030   0.689  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.420  -1.130   1.532  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.745  -2.010   1.770  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.868  -1.937   0.709  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.103   0.224  -1.127  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        5.566  -0.997  -1.323  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        4.352  -1.219  -0.767  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        3.838  -2.439  -1.004  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.604  -0.294  -0.006  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.224   0.954   0.161  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.475   1.224  -0.399  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.709   1.340  -1.408  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.348   1.173  -0.963  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.168   1.242   0.030  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.445   0.467  -1.745  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.712   0.051  -2.867  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.548  -1.879   0.956  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.829  -1.071   0.892  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.439  -0.793  -0.341  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -4.622  -0.054  -0.383  0.00  0.00    +0.076 A 
ATOM     23  N   LIG    1       -5.214   0.236  -1.611  0.00  0.00    -0.279 N 
ATOM     24  H   LIG    1       -4.773  -0.021  -2.483  0.00  0.00    +0.155 HD
ATOM     25  C   LIG    1       -6.423   0.873  -1.701  0.00  0.00    +0.261 C 
ATOM     26  C   LIG    1       -7.135   1.121  -0.404  0.00  0.00    +0.186 C 
ATOM     27  C   LIG    1       -8.362   2.008  -0.373  0.00  0.00    +0.062 C 
ATOM     28  O   LIG    1       -6.325   1.201   0.799  0.00  0.00    -0.475 OA
ATOM     29  C   LIG    1       -8.511   0.525  -0.196  0.00  0.00    +0.062 C 
ATOM     30  O   LIG    1       -6.920   1.163  -2.785  0.00  0.00    -0.271 OA
ATOM     31  C   LIG    1       -5.200   0.419   0.795  0.00  0.00    +0.143 A 
ATOM     32  C   LIG    1       -4.599   0.158   2.023  0.00  0.00    +0.048 A 
ATOM     33  C   LIG    1       -3.421  -0.590   2.072  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4