REMARK  Name = BDB040827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.040  -0.912   3.458  0.00  0.00    +0.030 C 
ATOM      2  C   LIG    1       -0.118  -1.428   2.031  0.00  0.00    +0.092 C 
ATOM      3  N   LIG    1       -0.808  -0.500   1.160  0.00  0.00    -0.323 N 
ATOM      4  C   LIG    1        0.191  -0.621   0.121  0.00  0.00    +0.129 C 
ATOM      5  C   LIG    1        1.148  -1.199   1.173  0.00  0.00    +0.112 C 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -2.195  -0.440   0.894  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -3.121  -1.224   1.577  0.00  0.00    +0.062 A 
ATOM      8  C   LIG    1       -4.477  -1.156   1.257  0.00  0.00    +0.132 A 
ATOM      9  F   LIG    1       -5.328  -1.944   1.932  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -4.973  -0.292   0.278  0.00  0.00    +0.035 A 
ATOM     11  C   LIG    1       -4.046   0.523  -0.360  0.00  0.00    +0.132 A 
ATOM     12  F   LIG    1       -4.451   1.449  -1.248  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.680   0.444  -0.074  0.00  0.00    +0.062 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -6.463  -0.270  -0.007  0.00  0.00    +0.111 C 
ATOM     15  C   LIG    1       -6.841   0.267  -1.384  0.00  0.00    +0.227 C 
ATOM     16  O   LIG    1       -6.659  -0.381  -2.417  0.00  0.00    -0.275 OA
ATOM     17  N   LIG    1       -7.382   1.532  -1.439  0.00  0.00    -0.256 N 
ATOM     18  H   LIG    1       -7.643   1.862  -2.358  0.00  0.00    +0.157 HD
ATOM     19  C   LIG    1       -7.624   2.398  -0.398  0.00  0.00    +0.219 C 
ATOM     20  O   LIG    1       -8.165   3.487  -0.582  0.00  0.00    -0.275 OA
ATOM     21  C   LIG    1       -7.158   1.947   0.963  0.00  0.00    +0.097 C 
ATOM     22  C   LIG    1       -7.273   0.436   1.089  0.00  0.00    +0.027 C 
ENDBRANCH  10  14
ENDBRANCH   3   6
BRANCH   5  23
ATOM     23  N   LIG    1        1.792  -2.420   0.781  0.00  0.00    -0.291 N 
ATOM     24  H   LIG    1        1.266  -3.274   0.925  0.00  0.00    +0.151 HD
BRANCH  23  25
ATOM     25  C   LIG    1        2.760  -2.508  -0.147  0.00  0.00    +0.308 A 
ATOM     26  O   LIG    1        3.314  -1.353  -0.622  0.00  0.00    -0.409 OA
ATOM     27  C   LIG    1        4.210  -1.831  -1.544  0.00  0.00    +0.222 A 
ATOM     28  N   LIG    1        4.205  -3.147  -1.614  0.00  0.00    -0.111 NA
ATOM     29  N   LIG    1        3.260  -3.583  -0.712  0.00  0.00    -0.093 NA
BRANCH  27  30
ATOM     30  C   LIG    1        5.123  -0.939  -2.441  0.00  0.00    +0.078 C 
ATOM     31  C   LIG    1        6.579  -0.802  -1.912  0.00  0.00    +0.020 C 
ATOM     32  C   LIG    1        6.210   0.589  -1.443  0.00  0.00    -0.028 C 
ATOM     33  C   LIG    1        6.139   0.838   0.049  0.00  0.00    +0.007 C 
ATOM     34  C   LIG    1        7.540   1.495  -0.093  0.00  0.00    +0.001 C 
ATOM     35  C   LIG    1        7.224   1.701  -1.596  0.00  0.00    +0.007 C 
ATOM     36  C   LIG    1        4.944   0.595  -2.259  0.00  0.00    +0.020 C 
ENDBRANCH  27  30
ENDBRANCH  23  25
ENDBRANCH   5  23
TORSDOF 5