REMARK  Name = BDB045955
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.694   0.015  -1.985  0.00  0.00    +0.250 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -0.993  -0.760  -1.011  0.00  0.00    -0.490 OA
BRANCH   2   6
ATOM      3  C   LIG    1        2.800   0.376   0.321  0.00  0.00    -0.044 A 
ATOM      4  C   LIG    1        2.248   1.034  -0.786  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1        0.980   0.687  -1.265  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.248  -0.322  -0.641  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1        0.796  -0.983   0.459  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1        2.061  -0.637   0.941  0.00  0.00    +0.007 A 
BRANCH   3   9
ATOM      9  C   LIG    1        4.171   0.747   0.830  0.00  0.00    +0.078 C 
BRANCH   9  10
ATOM     10  C   LIG    1        5.268  -0.277   0.505  0.00  0.00    +0.230 C 
BRANCH  10  11
ATOM     11  C   LIG    1        5.546  -0.245  -1.000  0.00  0.00    +0.334 C 
ATOM     12  O   LIG    1        6.287   0.518  -1.599  0.00  0.00    -0.248 OA
BRANCH  11  13
ATOM     13  O   LIG    1        4.879  -1.204  -1.678  0.00  0.00    -0.479 OA
ATOM     14  H   LIG    1        5.136  -1.058  -2.612  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
BRANCH  10  15
ATOM     15  O   LIG    1        6.412   0.084   1.291  0.00  0.00    -0.365 OA
BRANCH  15  17
ATOM     16  C   LIG    1        8.574  -0.436   2.151  0.00  0.00    +0.034 C 
ATOM     17  C   LIG    1        7.436  -0.908   1.268  0.00  0.00    +0.157 C 
ENDBRANCH  15  17
ENDBRANCH  10  15
ENDBRANCH   9  10
ENDBRANCH   3   9
ENDBRANCH   2   6
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1       -3.100  -0.556  -2.151  0.00  0.00    +0.163 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -3.994  -0.161  -1.068  0.00  0.00    -0.337 N 
ATOM     20  C   LIG    1       -4.758   0.993  -1.067  0.00  0.00    +0.050 A 
ATOM     21  C   LIG    1       -5.494   0.991   0.119  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -6.371   2.066   0.383  0.00  0.00    +0.026 A 
ATOM     23  C   LIG    1       -6.477   3.103  -0.547  0.00  0.00    +0.019 A 
ATOM     24  C   LIG    1       -5.736   3.092  -1.723  0.00  0.00    +0.017 A 
ATOM     25 BR   LIG    1       -7.651   4.546  -0.198  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1       -5.153  -0.195   0.841  0.00  0.00    +0.009 A 
ATOM     27  C   LIG    1       -5.565  -0.728   2.082  0.00  0.00    +0.026 A 
ATOM     28  C   LIG    1       -5.020  -1.937   2.520  0.00  0.00    +0.019 A 
ATOM     29 BR   LIG    1       -5.569  -2.652   4.184  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1       -4.080  -2.619   1.757  0.00  0.00    +0.017 A 
ATOM     31  C   LIG    1       -3.659  -2.110   0.525  0.00  0.00    +0.027 A 
ATOM     32  C   LIG    1       -4.862   2.036  -2.003  0.00  0.00    +0.027 A 
ATOM     33  C   LIG    1       -4.212  -0.895   0.083  0.00  0.00    +0.050 A 
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10