REMARK  Name = BDB048752
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.414  -1.242  -1.269  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.572  -0.750   0.029  0.00  0.00    +0.050 A 
ATOM      3  C   LIG    1       -2.830  -0.808   0.622  0.00  0.00    -0.035 A 
ATOM      4  C   LIG    1       -3.215  -0.396   2.027  0.00  0.00    -0.009 C 
ATOM      5  C   LIG    1       -4.757  -0.304   1.883  0.00  0.00    +0.019 C 
ATOM      6  C   LIG    1       -5.165  -1.316   0.788  0.00  0.00    +0.031 C 
ATOM      7  C   LIG    1       -2.812  -1.484   3.031  0.00  0.00    +0.016 C 
ATOM      8  C   LIG    1       -2.627   0.954   2.448  0.00  0.00    +0.016 C 
ATOM      9  C   LIG    1       -3.927  -1.342  -0.069  0.00  0.00    -0.040 A 
ATOM     10  C   LIG    1       -3.772  -1.868  -1.343  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -2.512  -1.801  -1.942  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1  12
ATOM     12  O   LIG    1       -0.248  -1.253  -1.986  0.00  0.00    -0.492 OA
BRANCH  12  13
ATOM     13  C   LIG    1        0.907  -0.694  -1.355  0.00  0.00    +0.235 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.074  -0.786  -2.335  0.00  0.00    +0.100 C 
BRANCH  14  17
ATOM     15  C   LIG    1        4.953  -2.418  -1.710  0.00  0.00    +0.088 C 
ATOM     16  C   LIG    1        4.512  -1.030  -1.490  0.00  0.00    +0.126 A 
ATOM     17  C   LIG    1        3.350  -0.329  -1.733  0.00  0.00    +0.086 A 
ATOM     18  N   LIG    1        3.507   0.974  -1.316  0.00  0.00    -0.214 NA
ATOM     19  C   LIG    1        4.741   1.023  -0.847  0.00  0.00    +0.228 A 
ATOM     20  O   LIG    1        5.410  -0.172  -0.923  0.00  0.00    -0.440 OA
BRANCH  19  21
ATOM     21  C   LIG    1        5.466   2.152  -0.270  0.00  0.00    +0.037 A 
ATOM     22  C   LIG    1        6.783   2.030   0.197  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1        7.452   3.128   0.746  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        6.811   4.362   0.834  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        5.504   4.501   0.375  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        4.836   3.403  -0.173  0.00  0.00    +0.013 A 
ENDBRANCH  19  21
ENDBRANCH  14  17
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   6  27
ATOM     27  C   LIG    1       -6.478  -0.991   0.077  0.00  0.00    +0.128 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -6.695   0.455  -0.303  0.00  0.00    +0.305 C 
ATOM     29  O   LIG    1       -7.601   1.135   0.156  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -5.832   0.942  -1.217  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1       -5.129   0.324  -1.494  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH   6  27
TORSDOF 8