REMARK  Name = BDB050825
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.186   0.170   1.646  0.00  0.00    +0.093 C 
ATOM      2  C   LIG    1       -1.232   0.756   1.506  0.00  0.00    +0.165 C 
ATOM      3  C   LIG    1       -1.803   0.725   2.897  0.00  0.00    +0.024 C 
ATOM      4  I   LIG    1       -3.615   1.539   3.328  0.00  0.00    -0.046 I 
ATOM      5  C   LIG    1       -1.022   0.143   3.808  0.00  0.00    +0.059 C 
ATOM      6  C   LIG    1        0.190  -0.261   3.092  0.00  0.00    +0.163 C 
ATOM      7  O   LIG    1        1.097  -0.859   3.651  0.00  0.00    -0.292 OA
ENDROOT
BRANCH   1   8
ATOM      8  C   LIG    1        1.259   1.231   1.366  0.00  0.00    +0.014 C 
BRANCH   8   9
ATOM      9  C   LIG    1        2.707   0.723   1.364  0.00  0.00    +0.001 C 
BRANCH   9  10
ATOM     10  C   LIG    1        2.992  -0.308   0.268  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   LIG    1        4.449  -0.783   0.246  0.00  0.00    -0.000 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.440   0.304  -0.178  0.00  0.00    -0.000 C 
BRANCH  12  14
ATOM     13  C   LIG    1        7.848   0.817  -0.717  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1        6.857  -0.258  -0.299  0.00  0.00    -0.003 C 
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   2  15
ATOM     15  O   LIG    1       -2.038  -0.085   0.678  0.00  0.00    -0.371 OA
BRANCH  15  16
ATOM     16  C   LIG    1       -1.902   0.216  -0.711  0.00  0.00    +0.160 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.799  -0.723  -1.513  0.00  0.00    +0.028 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -4.281  -0.525  -1.181  0.00  0.00    +0.003 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -5.166  -1.445  -2.028  0.00  0.00    +0.011 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -6.652  -1.282  -1.708  0.00  0.00    +0.120 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -7.226   0.009  -2.229  0.00  0.00    +0.305 C 
ATOM     22  O   LIG    1       -6.702   0.802  -2.992  0.00  0.00    -0.251 OA
BRANCH  21  23
ATOM     23  O   LIG    1       -8.474   0.224  -1.769  0.00  0.00    -0.481 OA
ATOM     24  H   LIG    1       -8.737   1.073  -2.181  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   2  15
TORSDOF 14