REMARK  Name = BDB047253
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.600   0.523  -2.526  0.00  0.00    +0.232 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1        1.611  -0.565  -1.599  0.00  0.00    -0.492 OA
BRANCH   2  10
ATOM      3  C   LIG    1        8.059  -0.970  -0.486  0.00  0.00    +0.068 C 
ATOM      4  C   LIG    1        7.298  -0.053   0.480  0.00  0.00    +0.203 C 
ATOM      5  O   LIG    1        6.095   0.397  -0.168  0.00  0.00    -0.474 OA
ATOM      6  C   LIG    1        4.989  -0.401  -0.062  0.00  0.00    +0.129 A 
ATOM      7  C   LIG    1        4.895  -1.490   0.807  0.00  0.00    -0.005 A 
ATOM      8  C   LIG    1        3.719  -2.246   0.821  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        2.649  -1.896  -0.005  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1        2.736  -0.794  -0.859  0.00  0.00    +0.124 A 
ATOM     11  C   LIG    1        6.043  -1.869   1.692  0.00  0.00    +0.043 C 
ATOM     12  C   LIG    1        3.912  -0.048  -0.882  0.00  0.00    +0.091 A 
ATOM     13  C   LIG    1        7.004  -0.701   1.839  0.00  0.00    +0.064 C 
BRANCH   4  14
ATOM     14  C   LIG    1        8.152   1.201   0.720  0.00  0.00    +0.349 C 
ATOM     15  O   LIG    1        7.874   2.359   0.449  0.00  0.00    -0.246 OA
BRANCH  14  16
ATOM     16  O   LIG    1        9.345   0.934   1.302  0.00  0.00    -0.478 OA
ATOM     17  H   LIG    1        9.760   1.819   1.381  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   2  10
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1        1.218   1.841  -1.851  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.145   1.772  -1.168  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -1.147   1.550  -2.169  0.00  0.00    -0.490 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -2.362   1.310  -1.581  0.00  0.00    +0.139 A 
ATOM     22  C   LIG    1       -3.313   2.322  -1.442  0.00  0.00    +0.083 A 
ATOM     23 CL   LIG    1       -2.992   3.938  -1.957  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1       -4.557   2.034  -0.873  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1       -4.869   0.731  -0.449  0.00  0.00    -0.043 A 
ATOM     26  C   LIG    1       -3.910  -0.280  -0.624  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -2.667   0.006  -1.192  0.00  0.00    +0.047 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -6.230   0.442   0.159  0.00  0.00    +0.019 C 
ATOM     29  C   LIG    1       -6.139  -0.242   1.531  0.00  0.00    +0.008 C 
ATOM     30  C   LIG    1       -7.515  -0.362   2.193  0.00  0.00    +0.001 C 
ATOM     31  C   LIG    1       -8.666  -0.502   1.195  0.00  0.00    +0.000 C 
ATOM     32  C   LIG    1       -8.218  -1.166  -0.100  0.00  0.00    +0.001 C 
ATOM     33  C   LIG    1       -7.121  -0.365  -0.808  0.00  0.00    +0.008 C 
ENDBRANCH  25  28
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 9