REMARK  Name = BDB045813
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.184   0.828  -0.331  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -2.712  -0.490  -0.340  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -1.465  -0.800  -0.893  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.673   0.207  -1.444  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -1.140   1.524  -1.432  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.384   1.836  -0.879  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -4.522   1.161   0.292  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -4.408   1.397   1.805  0.00  0.00    +0.231 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.667   2.123   2.281  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1       -6.540   1.702   3.022  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -5.745   3.391   1.816  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1       -6.577   3.728   2.212  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1       -4.272   0.121   2.444  0.00  0.00    -0.362 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -3.072  -1.389   3.826  0.00  0.00    +0.037 C 
ATOM     15  C   LIG    1       -3.303   0.082   3.494  0.00  0.00    +0.113 C 
ATOM     16  C   LIG    1       -3.782   0.834   4.731  0.00  0.00    +0.037 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1        0.559   0.046  -2.013  0.00  0.00    -0.484 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.081  -1.285  -2.076  0.00  0.00    +0.308 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.427  -1.304  -2.718  0.00  0.00    +0.209 A 
ATOM     20  N   LIG    1        3.589  -1.089  -2.013  0.00  0.00    -0.188 NA
ATOM     21  C   LIG    1        4.507  -1.184  -2.949  0.00  0.00    +0.259 A 
ATOM     22  O   LIG    1        3.986  -1.466  -4.182  0.00  0.00    -0.333 OA
ATOM     23  N   LIG    1        2.602  -1.553  -4.024  0.00  0.00    -0.057 NA
BRANCH  21  24
ATOM     24  C   LIG    1        5.954  -1.042  -2.852  0.00  0.00    +0.045 A 
ATOM     25  C   LIG    1        6.795  -1.189  -3.964  0.00  0.00    +0.051 A 
ATOM     26  C   LIG    1        8.174  -1.044  -3.824  0.00  0.00    +0.127 A 
ATOM     27  F   LIG    1        8.960  -1.189  -4.898  0.00  0.00    -0.205 F 
ATOM     28  C   LIG    1        8.746  -0.754  -2.595  0.00  0.00    +0.076 A 
ATOM     29  C   LIG    1        7.917  -0.608  -1.494  0.00  0.00    +0.127 A 
ATOM     30  F   LIG    1        8.452  -0.328  -0.299  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1        6.536  -0.748  -1.609  0.00  0.00    +0.051 A 
ENDBRANCH  21  24
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 10