REMARK  Name = BDB045811
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.127   2.306  -1.027  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -1.162   1.599  -0.299  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.126   0.922  -0.952  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.042   0.943  -2.343  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -1.002   1.650  -3.071  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.038   2.325  -2.423  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.261   3.011  -0.318  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -4.535   2.154  -0.234  0.00  0.00    +0.231 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.710   3.035   0.193  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1       -5.736   4.255   0.252  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -6.828   2.332   0.478  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1       -7.473   3.013   0.758  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1       -4.338   1.116   0.736  0.00  0.00    -0.362 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -5.736  -0.689  -0.111  0.00  0.00    +0.037 C 
ATOM     15  C   LIG    1       -4.321  -0.205   0.187  0.00  0.00    +0.113 C 
ATOM     16  C   LIG    1       -3.662  -1.110   1.223  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        0.913   0.334  -3.109  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.898  -0.474  -2.461  0.00  0.00    +0.237 C 
BRANCH  18  19
ATOM     19  C   LIG    1        3.088   0.370  -2.014  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.091  -0.446  -1.296  0.00  0.00    +0.175 A 
ATOM     21  N   LIG    1        3.963  -0.759   0.033  0.00  0.00    -0.192 NA
ATOM     22  C   LIG    1        5.043  -1.478   0.256  0.00  0.00    +0.258 A 
ATOM     23  O   LIG    1        5.820  -1.633  -0.860  0.00  0.00    -0.333 OA
ATOM     24  N   LIG    1        5.179  -0.946  -1.894  0.00  0.00    -0.061 NA
BRANCH  22  25
ATOM     25  C   LIG    1        5.504  -2.113   1.485  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        4.744  -1.979   2.659  0.00  0.00    +0.015 A 
ATOM     27  C   LIG    1        5.157  -2.576   3.855  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        6.337  -3.314   3.886  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        6.848  -4.049   5.355  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        7.106  -3.459   2.734  0.00  0.00    +0.021 A 
ATOM     31  C   LIG    1        6.691  -2.861   1.539  0.00  0.00    +0.015 A 
ENDBRANCH  22  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 11