REMARK  Name = BDB040085
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.284   0.417   1.152  0.00  0.00    -0.032 A 
ATOM      2  C   LIG    1        1.180  -0.207   0.518  0.00  0.00    +0.028 A 
ATOM      3  C   LIG    1       -0.153   0.186   0.717  0.00  0.00    +0.037 A 
ATOM      4  C   LIG    1       -0.388   1.251   1.593  0.00  0.00    +0.023 A 
ATOM      5  C   LIG    1        0.669   1.904   2.226  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        1.983   1.495   2.001  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1       -1.232  -0.467   0.060  0.00  0.00    -0.263 N 
ATOM      8  C   LIG    1       -1.137  -1.487  -0.892  0.00  0.00    +0.251 C 
ATOM      9  O   LIG    1       -0.167  -2.028  -1.391  0.00  0.00    -0.270 OA
ATOM     10  C   LIG    1       -2.508  -1.855  -1.266  0.00  0.00    +0.043 A 
ATOM     11  C   LIG    1       -2.927  -2.810  -2.173  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -4.300  -2.958  -2.359  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.208  -2.155  -1.641  0.00  0.00    +0.009 A 
ATOM     14  C   LIG    1       -4.768  -1.187  -0.717  0.00  0.00    -0.012 A 
ATOM     15  C   LIG    1       -3.393  -1.057  -0.548  0.00  0.00    -0.010 A 
ATOM     16  C   LIG    1       -2.624  -0.122   0.324  0.00  0.00    +0.150 C 
BRANCH  14  17
ATOM     17  C   LIG    1       -5.724  -0.358   0.019  0.00  0.00    -0.018 A 
ATOM     18  C   LIG    1       -6.444   0.655  -0.632  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -7.348   1.454   0.071  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -7.547   1.248   1.435  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -6.844   0.244   2.095  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1       -5.939  -0.555   1.392  0.00  0.00    +0.008 A 
ENDBRANCH  14  17
ENDBRANCH   3   7
BRANCH   1  23
ATOM     23  C   LIG    1        3.817  -0.083   0.865  0.00  0.00    +0.080 C 
ATOM     24  C   LIG    1        4.035  -1.617   1.023  0.00  0.00    +0.177 C 
ATOM     25  O   LIG    1        4.715  -1.432   2.288  0.00  0.00    -0.378 OA
ATOM     26  C   LIG    1        4.818  -0.009   2.050  0.00  0.00    +0.177 C 
BRANCH  23  27
ATOM     27  C   LIG    1        4.293   0.573  -0.438  0.00  0.00    +0.248 C 
ATOM     28  F   LIG    1        4.148   1.928  -0.271  0.00  0.00    -0.236 F 
BRANCH  27  31
ATOM     29  C   LIG    1        5.907   2.368  -2.368  0.00  0.00    +0.151 C 
ATOM     30  N   LIG    1        6.361   1.132  -1.787  0.00  0.00    -0.318 N 
ATOM     31  C   LIG    1        5.679   0.306  -0.925  0.00  0.00    +0.168 A 
ATOM     32  N   LIG    1        6.451  -0.730  -0.660  0.00  0.00    -0.132 NA
ATOM     33  N   LIG    1        7.638  -0.575  -1.331  0.00  0.00    -0.138 NA
ATOM     34  C   LIG    1        7.571   0.548  -2.002  0.00  0.00    +0.224 A 
ENDBRANCH  27  31
ENDBRANCH  23  27
ENDBRANCH   1  23
TORSDOF 5