REMARK  Name = BDB046644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.693   0.954   0.054  0.00  0.00    +0.132 C 
ATOM      2  C   LIG    1       -1.163  -0.065  -1.010  0.00  0.00    +0.117 C 
ATOM      3  N   LIG    1       -0.067  -0.477  -1.921  0.00  0.00    -0.335 N 
ATOM      4  H   LIG    1        0.067   0.268  -2.617  0.00  0.00    +0.147 HD
ATOM      5  C   LIG    1        1.178  -0.741  -1.322  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1        1.493  -0.356  -0.017  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        2.713  -0.680   0.563  0.00  0.00    +0.054 A 
ATOM      8  C   LIG    1        3.681  -1.358  -0.175  0.00  0.00    +0.052 A 
ATOM      9  C   LIG    1        3.399  -1.694  -1.493  0.00  0.00    +0.126 A 
ATOM     10  F   LIG    1        4.323  -2.334  -2.220  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1        2.942  -0.302   1.965  0.00  0.00    +0.273 A 
ATOM     12  O   LIG    1        3.990  -0.581   2.535  0.00  0.00    -0.266 OA
ATOM     13  N   LIG    1        1.912   0.365   2.589  0.00  0.00    -0.242 N 
ATOM     14  H   LIG    1        2.059   0.633   3.558  0.00  0.00    +0.192 HD
ATOM     15  N   LIG    1        0.747   0.775   2.007  0.00  0.00    -0.174 NA
ATOM     16  C   LIG    1        2.166  -1.389  -2.070  0.00  0.00    +0.062 A 
ATOM     17  C   LIG    1        0.545   0.442   0.765  0.00  0.00    +0.084 A 
ENDROOT
BRANCH   2  18
ATOM     18  C   LIG    1       -1.912  -1.261  -0.406  0.00  0.00    -0.026 A 
ATOM     19  C   LIG    1       -1.477  -2.592  -0.542  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -2.195  -3.647   0.027  0.00  0.00    +0.038 A 
ATOM     21  C   LIG    1       -3.363  -3.385   0.728  0.00  0.00    +0.123 A 
ATOM     22  F   LIG    1       -4.051  -4.397   1.271  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -3.832  -2.087   0.863  0.00  0.00    +0.038 A 
ATOM     24  C   LIG    1       -3.115  -1.031   0.295  0.00  0.00    +0.008 A 
ENDBRANCH   2  18
BRANCH   1  27
ATOM     25  C   LIG    1       -0.390   3.720   1.550  0.00  0.00    +0.174 C 
ATOM     26  N   LIG    1       -0.244   3.466   0.139  0.00  0.00    -0.251 N 
ATOM     27  C   LIG    1       -0.361   2.288  -0.558  0.00  0.00    +0.138 A 
ATOM     28  N   LIG    1       -0.135   2.534  -1.837  0.00  0.00    -0.219 NA
ATOM     29  C   LIG    1        0.121   3.873  -1.867  0.00  0.00    +0.245 A 
ATOM     30  N   LIG    1        0.064   4.484  -0.686  0.00  0.00    -0.158 NA
ENDBRANCH   1  27
TORSDOF 2