REMARK  Name = BDB045881
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.670  -1.138   0.296  0.00  0.00    +0.187 A 
ATOM      2  N   LIG    1       -1.123  -2.400   0.149  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1        0.265  -2.238   0.124  0.00  0.00    +0.074 A 
ATOM      4  C   LIG    1        1.060  -3.417   0.016  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        0.462  -4.620  -0.080  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -0.982  -4.756  -0.073  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1        0.471  -0.879   0.232  0.00  0.00    +0.093 A 
ATOM      8  C   LIG    1       -1.737  -3.652   0.046  0.00  0.00    +0.093 A 
ATOM      9  N   LIG    1       -0.725  -0.213   0.346  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   7  10
ATOM     10  C   LIG    1        1.686  -0.123   0.253  0.00  0.00    -0.024 C 
ATOM     11  C   LIG    1        2.793  -0.614  -0.648  0.00  0.00    +0.038 C 
ATOM     12  C   LIG    1        3.837   0.465  -0.963  0.00  0.00    +0.019 C 
ATOM     13  C   LIG    1        4.266   1.194   0.312  0.00  0.00    +0.102 C 
ATOM     14  C   LIG    1        3.053   1.868   0.969  0.00  0.00    +0.042 C 
ATOM     15  C   LIG    1        1.819   1.014   0.964  0.00  0.00    -0.020 C 
BRANCH  13  16
ATOM     16  C   LIG    1        5.347   2.212   0.028  0.00  0.00    +0.308 C 
ATOM     17  O   LIG    1        5.328   3.403   0.288  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1        6.442   1.662  -0.533  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1        7.059   2.417  -0.638  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  10
BRANCH   1  21
ATOM     20  O   LIG    1       -4.014  -1.589   0.210  0.00  0.00    -0.283 OA
ATOM     21  C   LIG    1       -3.078  -0.809   0.374  0.00  0.00    +0.230 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.435   0.603   0.626  0.00  0.00    +0.055 A 
ATOM     23  C   LIG    1       -3.973   1.378  -0.420  0.00  0.00    +0.067 A 
ATOM     24  C   LIG    1       -4.321   2.715  -0.157  0.00  0.00    +0.013 A 
ATOM     25  C   LIG    1       -4.133   3.266   1.111  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.608   2.485   2.140  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1       -3.264   1.152   1.905  0.00  0.00    +0.052 A 
ATOM     28 CL   LIG    1       -2.681   0.229   3.245  0.00  0.00    -0.083 Cl
BRANCH  23  29
ATOM     29  C   LIG    1       -4.205   0.797  -1.792  0.00  0.00    +0.418 C 
ATOM     30  F   LIG    1       -3.195  -0.005  -2.224  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -5.345   0.061  -1.864  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -4.332   1.759  -2.753  0.00  0.00    -0.166 F 
ENDBRANCH  23  29
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 6