REMARK  Name = BDB045812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.435  -0.672  -2.091  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   5
ATOM      2  C   LIG    1       -3.080  -1.071   0.135  0.00  0.00    -0.044 A 
ATOM      3  C   LIG    1       -2.988  -1.469  -1.203  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -1.790  -1.313  -1.903  0.00  0.00    +0.046 A 
ATOM      5  C   LIG    1       -0.666  -0.758  -1.286  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -0.752  -0.364   0.049  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -1.951  -0.520   0.754  0.00  0.00    +0.007 A 
BRANCH   2   8
ATOM      8  C   LIG    1       -4.375  -1.224   0.894  0.00  0.00    +0.078 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.446  -0.186   0.528  0.00  0.00    +0.231 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -5.029   1.168   1.105  0.00  0.00    +0.334 C 
ATOM     11  O   LIG    1       -5.205   1.575   2.243  0.00  0.00    -0.248 OA
BRANCH  10  12
ATOM     12  O   LIG    1       -4.410   1.955   0.199  0.00  0.00    -0.479 OA
ATOM     13  H   LIG    1       -4.189   2.766   0.702  0.00  0.00    +0.295 HD
ENDBRANCH  10  12
ENDBRANCH   9  10
BRANCH   9  14
ATOM     14  O   LIG    1       -6.676  -0.650   1.098  0.00  0.00    -0.362 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -8.994  -1.131   0.948  0.00  0.00    +0.037 C 
ATOM     16  C   LIG    1       -7.852  -0.309   0.358  0.00  0.00    +0.113 C 
ATOM     17  C   LIG    1       -8.175   1.178   0.446  0.00  0.00    +0.037 C 
ENDBRANCH  14  16
ENDBRANCH   9  14
ENDBRANCH   8   9
ENDBRANCH   2   8
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  C   LIG    1        1.614  -0.049  -1.575  0.00  0.00    +0.237 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.489  -1.060  -0.843  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.714  -0.431  -0.302  0.00  0.00    +0.175 A 
ATOM     21  N   LIG    1        4.911  -0.455  -0.967  0.00  0.00    -0.192 NA
ATOM     22  C   LIG    1        5.705   0.189  -0.138  0.00  0.00    +0.259 A 
ATOM     23  O   LIG    1        5.054   0.648   0.972  0.00  0.00    -0.333 OA
ATOM     24  N   LIG    1        3.728   0.225   0.865  0.00  0.00    -0.061 NA
BRANCH  22  25
ATOM     25  C   LIG    1        7.114   0.545  -0.294  0.00  0.00    +0.051 A 
ATOM     26  C   LIG    1        8.029   0.666   0.775  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        9.361   1.044   0.498  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        9.791   1.274  -0.808  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        8.900   1.127  -1.862  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        7.577   0.764  -1.607  0.00  0.00    +0.014 A 
BRANCH  26  31
ATOM     31  C   LIG    1        7.642   0.393   2.210  0.00  0.00    +0.418 C 
ATOM     32  F   LIG    1        6.894   1.393   2.749  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        6.930  -0.755   2.364  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        8.719   0.260   3.038  0.00  0.00    -0.166 F 
ENDBRANCH  26  31
ENDBRANCH  22  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 12