REMARK  Name = BDB040876
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.208   0.494  -0.647  0.00  0.00    +0.172 C 
ATOM      2  C   LIG    1       -0.129  -0.841   0.044  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1       -1.580  -0.861   0.368  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -2.446  -1.927   0.672  0.00  0.00    +0.066 A 
ATOM      5  N   LIG    1       -3.684  -1.485   0.899  0.00  0.00    -0.174 NA
ATOM      6  N   LIG    1       -3.654  -0.159   0.595  0.00  0.00    -0.244 N 
ATOM      7  C   LIG    1       -2.130  -3.371   0.792  0.00  0.00    +0.068 C 
ATOM      8  C   LIG    1       -2.347   0.286   0.461  0.00  0.00    +0.130 A 
ATOM      9  N   LIG    1       -1.806   1.578   0.443  0.00  0.00    -0.258 N 
ATOM     10  C   LIG    1       -2.406   2.717   1.116  0.00  0.00    +0.140 C 
ATOM     11  C   LIG    1       -0.453   1.703   0.062  0.00  0.00    +0.242 C 
ATOM     12  O   LIG    1        0.187   2.753   0.203  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   2  13
ATOM     13  C   LIG    1        0.636  -1.132   1.333  0.00  0.00    -0.037 A 
ATOM     14  C   LIG    1        1.626  -2.135   1.306  0.00  0.00    +0.007 A 
ATOM     15  C   LIG    1        2.382  -2.429   2.442  0.00  0.00    +0.038 A 
ATOM     16  C   LIG    1        2.159  -1.720   3.614  0.00  0.00    +0.123 A 
ATOM     17  F   LIG    1        2.884  -2.001   4.704  0.00  0.00    -0.205 F 
ATOM     18  C   LIG    1        1.196  -0.722   3.669  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1        0.441  -0.424   2.533  0.00  0.00    +0.007 A 
ENDBRANCH   2  13
BRANCH   1  21
ATOM     20  C   LIG    1        2.444  -0.022  -1.590  0.00  0.00    +0.245 C 
ATOM     21  N   LIG    1        1.643   0.752  -0.786  0.00  0.00    -0.299 N 
ATOM     22  H   LIG    1        1.958   1.667  -0.479  0.00  0.00    +0.150 HD
ATOM     23  O   LIG    1        2.025  -0.996  -2.205  0.00  0.00    -0.270 OA
BRANCH  20  27
ATOM     24  C   LIG    1        6.675   0.007  -4.247  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1        5.919   0.408  -3.015  0.00  0.00    -0.050 A 
ATOM     26  C   LIG    1        4.574   0.043  -2.862  0.00  0.00    +0.016 A 
ATOM     27  C   LIG    1        3.868   0.392  -1.703  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        4.521   1.081  -0.673  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        5.863   1.435  -0.815  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        6.559   1.100  -1.979  0.00  0.00    +0.003 A 
ENDBRANCH  20  27
ENDBRANCH   1  21
BRANCH   6  31
ATOM     31  C   LIG    1       -4.943   0.474   0.232  0.00  0.00    +0.057 C 
ATOM     32  C   LIG    1       -5.479   1.352   1.374  0.00  0.00    +0.036 C 
ATOM     33  C   LIG    1       -4.827   1.269  -1.084  0.00  0.00    +0.036 C 
ATOM     34  C   LIG    1       -6.038  -0.604  -0.038  0.00  0.00    +0.036 C 
ENDBRANCH   6  31
TORSDOF 4