REMARK  Name = BDB046459
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.832  -0.148  -1.181  0.00  0.00    +0.021 A 
ATOM      2  C   LIG    1       -1.166   0.480   0.036  0.00  0.00    +0.132 A 
ATOM      3  C   LIG    1       -1.783  -0.231   1.079  0.00  0.00    -0.002 A 
ATOM      4  C   LIG    1       -2.124  -1.579   0.849  0.00  0.00    +0.019 A 
ATOM      5  C   LIG    1       -1.836  -2.224  -0.365  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1       -1.180  -1.494  -1.366  0.00  0.00    +0.023 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.200  -3.626  -0.566  0.00  0.00    +0.135 A 
ATOM      8  O   LIG    1       -1.958  -4.146  -1.808  0.00  0.00    -0.463 OA
ATOM      9  C   LIG    1       -2.361  -5.441  -1.796  0.00  0.00    +0.196 A 
ATOM     10  C   LIG    1       -2.865  -5.775  -0.563  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1       -2.763  -4.606   0.232  0.00  0.00    +0.050 A 
ENDBRANCH   5   7
BRANCH   1  13
ATOM     12  C   LIG    1       -0.944   0.814  -3.507  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1       -0.120   0.555  -2.273  0.00  0.00    -0.040 C 
ATOM     14  C   LIG    1        1.173   0.933  -2.202  0.00  0.00    +0.004 C 
BRANCH  14  15
ATOM     15  C   LIG    1        2.082   0.712  -1.093  0.00  0.00    +0.001 C 
ATOM     16  C   LIG    1        3.352   1.149  -1.094  0.00  0.00    +0.003 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.335   0.977  -0.017  0.00  0.00    -0.044 C 
ATOM     18  C   LIG    1        5.561   1.512  -0.191  0.00  0.00    +0.094 C 
ATOM     19  C   LIG    1        3.893   0.206   1.202  0.00  0.00    +0.044 C 
BRANCH  18  20
ATOM     20  C   LIG    1        6.691   1.481   0.756  0.00  0.00    +0.330 C 
ATOM     21  O   LIG    1        6.728   1.068   1.897  0.00  0.00    -0.246 OA
BRANCH  20  22
ATOM     22  O   LIG    1        7.777   2.018   0.172  0.00  0.00    -0.478 OA
ATOM     23  H   LIG    1        8.465   1.955   0.867  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH  16  17
ENDBRANCH  14  15
ENDBRANCH   1  13
BRANCH   3  24
ATOM     24  C   LIG    1       -2.076   0.415   2.425  0.00  0.00    +0.016 C 
ATOM     25  C   LIG    1       -3.583   0.533   2.667  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1       -1.395  -0.331   3.577  0.00  0.00    +0.012 C 
ENDBRANCH   3  24
BRANCH   2  27
ATOM     27  O   LIG    1       -0.816   1.794   0.233  0.00  0.00    -0.485 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -1.845   2.679  -0.240  0.00  0.00    +0.300 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -1.208   3.940  -0.799  0.00  0.00    +0.378 C 
ATOM     30  F   LIG    1       -2.076   4.979  -0.677  0.00  0.00    -0.206 F 
ATOM     31  F   LIG    1       -0.976   3.797  -2.131  0.00  0.00    -0.206 F 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   2  27
TORSDOF 10