REMARK  Name = BDB046259
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.344   1.126   0.236  0.00  0.00    +0.132 A 
ATOM      2  C   LIG    1       -2.354   0.210  -0.136  0.00  0.00    +0.001 A 
ATOM      3  C   LIG    1       -2.143  -1.143   0.224  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1       -1.041  -1.591   0.983  0.00  0.00    -0.041 A 
ATOM      5  C   LIG    1       -0.126  -0.625   1.408  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -0.258   0.727   1.047  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -3.637   0.609  -0.911  0.00  0.00    -0.009 C 
ATOM      8  C   LIG    1       -4.260   1.929  -0.397  0.00  0.00    +0.015 C 
ATOM      9  C   LIG    1       -3.305   0.742  -2.409  0.00  0.00    +0.015 C 
ATOM     10  C   LIG    1       -4.773  -0.445  -0.792  0.00  0.00    +0.015 C 
ENDBRANCH   2   7
BRANCH   4  11
ATOM     11  C   LIG    1       -0.896  -3.084   1.333  0.00  0.00    -0.013 C 
ATOM     12  C   LIG    1        0.374  -3.414   2.150  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -2.110  -3.541   2.170  0.00  0.00    +0.015 C 
ATOM     14  C   LIG    1       -0.828  -3.918   0.035  0.00  0.00    +0.015 C 
ENDBRANCH   4  11
BRANCH   6  15
ATOM     15  C   LIG    1        0.736   1.677   1.606  0.00  0.00    -0.040 C 
ATOM     16  C   LIG    1        2.040   1.690   1.261  0.00  0.00    +0.004 C 
ATOM     17  C   LIG    1        0.182   2.635   2.628  0.00  0.00    +0.044 C 
BRANCH  16  18
ATOM     18  C   LIG    1        2.680   0.848   0.267  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1        3.997   0.900   0.006  0.00  0.00    +0.003 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.714   0.094  -0.985  0.00  0.00    -0.044 C 
ATOM     21  C   LIG    1        6.037   0.297  -1.141  0.00  0.00    +0.094 C 
ATOM     22  C   LIG    1        3.928  -0.932  -1.766  0.00  0.00    +0.044 C 
BRANCH  21  23
ATOM     23  C   LIG    1        6.867  -0.411  -2.132  0.00  0.00    +0.330 C 
ATOM     24  O   LIG    1        6.608  -0.507  -3.317  0.00  0.00    -0.246 OA
BRANCH  23  25
ATOM     25  O   LIG    1        7.972  -0.926  -1.556  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        7.989  -0.847  -0.584  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  19  20
ENDBRANCH  16  18
ENDBRANCH   6  15
BRANCH   1  27
ATOM     27  O   LIG    1       -1.460   2.441  -0.151  0.00  0.00    -0.491 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -1.003   4.038  -1.870  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -0.503   2.792  -1.160  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH   1  27
TORSDOF 9