REMARK  Name = BDB042739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -5.836  -2.877  -0.756  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -4.887  -2.101  -0.749  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -3.632  -2.440  -0.065  0.00  0.00    +0.054 A 
ATOM      4  C   LIG    1       -2.586  -1.526  -0.105  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -1.352  -1.799   0.502  0.00  0.00    +0.040 A 
ATOM      6  N   LIG    1       -0.316  -0.852   0.527  0.00  0.00    -0.337 N 
ATOM      7  H   LIG    1        0.608  -1.274   0.647  0.00  0.00    +0.146 HD
ATOM      8  C   LIG    1       -0.327   0.074  -0.621  0.00  0.00    +0.109 C 
ATOM      9  C   LIG    1       -1.687   0.786  -0.779  0.00  0.00    +0.095 C 
ATOM     10  C   LIG    1       -1.226  -2.990   1.222  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -2.280  -3.903   1.261  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -2.128  -5.049   1.938  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.813  -0.243  -0.790  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1       -3.925   0.050  -1.399  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -3.482  -3.647   0.616  0.00  0.00    +0.052 A 
ATOM     16  N   LIG    1       -4.924  -0.879  -1.381  0.00  0.00    -0.242 N 
ATOM     17  H   LIG    1       -5.789  -0.623  -1.847  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  18
ATOM     18  C   LIG    1       -1.956   1.942   0.176  0.00  0.00    -0.001 A 
ATOM     19  C   LIG    1       -2.360   1.756   1.506  0.00  0.00    +0.130 A 
ATOM     20  F   LIG    1       -2.560   0.525   1.993  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1       -2.580   2.831   2.360  0.00  0.00    +0.077 A 
ATOM     22  C   LIG    1       -2.400   4.120   1.884  0.00  0.00    +0.126 A 
ATOM     23  F   LIG    1       -2.608   5.162   2.699  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1       -2.007   4.348   0.571  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1       -1.787   3.264  -0.282  0.00  0.00    +0.010 A 
ENDBRANCH   9  18
BRANCH   8  26
ATOM     26  C   LIG    1        0.864   1.043  -0.492  0.00  0.00    +0.183 C 
BRANCH  26  27
ATOM     27  O   LIG    1        2.075   0.278  -0.557  0.00  0.00    -0.373 OA
BRANCH  27  28
ATOM     28  C   LIG    1        3.226   1.098  -0.377  0.00  0.00    +0.195 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.443   0.216  -0.426  0.00  0.00    -0.022 A 
ATOM     30  C   LIG    1        5.013  -0.281   0.755  0.00  0.00    +0.006 A 
ATOM     31  C   LIG    1        6.135  -1.110   0.705  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        6.692  -1.459  -0.524  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        6.125  -0.983  -1.705  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        5.003  -0.153  -1.657  0.00  0.00    +0.006 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   8  26
TORSDOF 5