REMARK  Name = BDB021986
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.169   1.239   0.545  0.00  0.00    -0.253 OA
ATOM      2  C   LIG    1       -2.151   0.039   0.778  0.00  0.00    +0.304 C 
ATOM      3  N   LIG    1       -1.057  -0.596   1.339  0.00  0.00    -0.296 N 
ATOM      4  H   LIG    1       -0.935  -1.556   1.050  0.00  0.00    +0.151 HD
ATOM      5  N   LIG    1       -3.169  -0.862   0.555  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1       -3.070  -1.745   1.033  0.00  0.00    +0.156 HD
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -4.404  -0.619  -0.079  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -4.709   0.571  -0.748  0.00  0.00    +0.073 A 
ATOM      9  C   LIG    1       -5.952   0.684  -1.340  0.00  0.00    +0.174 A 
ATOM     10  O   LIG    1       -6.408   1.768  -2.026  0.00  0.00    -0.395 OA
ATOM     11  C   LIG    1       -7.715   1.304  -2.386  0.00  0.00    +0.589 C 
ATOM     12  O   LIG    1       -8.034  -0.019  -1.933  0.00  0.00    -0.395 OA
ATOM     13  F   LIG    1       -7.827   1.334  -3.738  0.00  0.00    -0.125 F 
ATOM     14  F   LIG    1       -8.634   2.164  -1.882  0.00  0.00    -0.125 F 
ATOM     15  C   LIG    1       -6.879  -0.332  -1.289  0.00  0.00    +0.173 A 
ATOM     16  C   LIG    1       -6.613  -1.519  -0.646  0.00  0.00    +0.051 A 
ATOM     17  C   LIG    1       -5.360  -1.659  -0.038  0.00  0.00    +0.027 A 
ENDBRANCH   5   7
BRANCH   3  18
ATOM     18  C   LIG    1        0.169   0.153   1.619  0.00  0.00    +0.077 C 
ATOM     19  C   LIG    1        0.935   0.444   0.320  0.00  0.00    +0.041 C 
ATOM     20  C   LIG    1        2.422   0.646   0.578  0.00  0.00    +0.110 C 
ATOM     21  N   LIG    1        3.021  -0.534   1.211  0.00  0.00    -0.297 N 
ATOM     22  C   LIG    1        4.290  -1.028   0.905  0.00  0.00    +0.247 C 
ATOM     23  O   LIG    1        4.652  -2.167   1.194  0.00  0.00    -0.270 OA
ATOM     24  C   LIG    1        2.146  -1.380   2.016  0.00  0.00    +0.110 C 
ATOM     25  C   LIG    1        1.023  -0.580   2.662  0.00  0.00    +0.041 C 
BRANCH  22  26
ATOM     26  C   LIG    1        5.256  -0.151   0.204  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1        5.563   1.121   0.701  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        6.492   1.919   0.031  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        7.121   1.442  -1.120  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        6.832   0.163  -1.600  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        5.905  -0.639  -0.935  0.00  0.00    +0.013 A 
ENDBRANCH  22  26
ENDBRANCH   3  18
TORSDOF 3