REMARK  Name = BDB058681
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.942  -3.208   2.125  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1        1.445  -1.946   1.501  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        0.580  -0.856   1.009  0.00  0.00    +0.065 C 
ATOM      4  C   LIG    1       -0.756  -0.909   1.070  0.00  0.00    +0.061 C 
ATOM      5  C   LIG    1        1.536   0.149   0.476  0.00  0.00    +0.272 C 
ATOM      6  O   LIG    1        1.255   1.211  -0.047  0.00  0.00    -0.268 OA
ATOM      7  N   LIG    1        2.787  -0.444   0.727  0.00  0.00    -0.156 N 
ATOM      8  N   LIG    1        2.713  -1.693   1.337  0.00  0.00    -0.177 NA
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        4.072   0.077   0.423  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        4.242   1.321  -0.199  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        5.522   1.814  -0.488  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1        6.659   1.071  -0.159  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        6.506  -0.171   0.461  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        5.225  -0.659   0.747  0.00  0.00    +0.026 A 
BRANCH  12  15
ATOM     15  C   LIG    1        7.991   1.634  -0.484  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1        8.201   2.707  -1.019  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1        9.003   0.825  -0.122  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        9.804   1.318  -0.395  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   7   9
BRANCH   4  19
ATOM     19  C   LIG    1       -1.674   0.077   0.622  0.00  0.00    +0.129 A 
ATOM     20  O   LIG    1       -2.938  -0.293   0.213  0.00  0.00    -0.455 OA
ATOM     21  C   LIG    1       -3.626   0.811  -0.178  0.00  0.00    +0.136 A 
ATOM     22  C   LIG    1       -2.851   1.928   0.027  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1       -1.616   1.462   0.544  0.00  0.00    +0.050 A 
BRANCH  21  24
ATOM     24  C   LIG    1       -4.989   0.590  -0.649  0.00  0.00    +0.026 A 
ATOM     25  C   LIG    1       -5.350  -0.475  -1.502  0.00  0.00    +0.028 A 
ATOM     26  C   LIG    1       -6.704  -0.630  -1.869  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -7.678   0.266  -1.429  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -7.319   1.328  -0.610  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -5.987   1.487  -0.225  0.00  0.00    +0.012 A 
BRANCH  25  30
ATOM     30  C   LIG    1       -4.347  -1.468  -2.043  0.00  0.00    +0.372 C 
ATOM     31  F   LIG    1       -3.998  -2.429  -1.143  0.00  0.00    -0.204 F 
ATOM     32  F   LIG    1       -3.189  -0.908  -2.490  0.00  0.00    -0.204 F 
ENDBRANCH  25  30
ENDBRANCH  21  24
ENDBRANCH   4  19
TORSDOF 6