REMARK  Name = BDB052945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.677   0.053   2.159  0.00  0.00    +0.069 C 
ATOM      2  C   LIG    1       -2.044  -0.023   0.689  0.00  0.00    +0.084 C 
ATOM      3  N   LIG    1       -1.154  -0.120  -0.257  0.00  0.00    -0.089 NA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1       -3.490   0.028   0.311  0.00  0.00    -0.000 A 
ATOM      5  C   LIG    1       -3.896  -0.538  -0.907  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -5.242  -0.509  -1.303  0.00  0.00    -0.008 A 
ATOM      7  C   LIG    1       -5.665  -1.152  -2.591  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1       -6.174   0.114  -0.464  0.00  0.00    +0.124 A 
ATOM      9  C   LIG    1       -5.784   0.670   0.754  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -4.441   0.639   1.136  0.00  0.00    +0.013 A 
BRANCH   8  11
ATOM     11  O   LIG    1       -7.498   0.116  -0.812  0.00  0.00    -0.481 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -7.894   1.377  -1.353  0.00  0.00    +0.349 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -8.695   2.218  -0.374  0.00  0.00    +0.343 C 
ATOM     14  O   LIG    1       -8.980   1.958   0.783  0.00  0.00    -0.247 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -9.104   3.385  -0.922  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -9.610   3.817  -0.200  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   2   4
BRANCH   3  17
ATOM     17  O   LIG    1        0.150  -0.106   0.261  0.00  0.00    -0.387 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.078  -0.414  -0.787  0.00  0.00    +0.321 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.466  -0.062  -0.389  0.00  0.00    +0.122 A 
ATOM     20  C   LIG    1        2.967   1.157   0.016  0.00  0.00    +0.129 A 
ATOM     21  C   LIG    1        2.387   2.495   0.222  0.00  0.00    +0.088 C 
ATOM     22  O   LIG    1        4.298   1.000   0.281  0.00  0.00    -0.440 OA
ATOM     23  C   LIG    1        4.543  -0.324   0.021  0.00  0.00    +0.228 A 
ATOM     24  N   LIG    1        3.482  -0.995  -0.389  0.00  0.00    -0.210 NA
BRANCH  23  25
ATOM     25  C   LIG    1        5.907  -0.800   0.236  0.00  0.00    +0.037 A 
ATOM     26  C   LIG    1        6.202  -2.159   0.057  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        7.496  -2.646   0.260  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1        8.523  -1.783   0.654  0.00  0.00    -0.050 A 
ATOM     29  C   LIG    1        9.914  -2.310   0.847  0.00  0.00    +0.044 C 
ATOM     30  C   LIG    1        8.241  -0.424   0.820  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1        6.944   0.062   0.618  0.00  0.00    +0.013 A 
ENDBRANCH  23  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 9