REMARK  Name = BDB051244
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.517   0.043  -1.998  0.00  0.00    +0.100 C 
ATOM      2  C   LIG    1       -0.846  -1.111  -2.203  0.00  0.00    +0.001 C 
ENDROOT
BRANCH   1   3
ATOM      3  N   LIG    1       -1.746   0.850  -3.220  0.00  0.00    +0.052 N 
ATOM      4  O   LIG    1       -1.818   2.079  -3.082  0.00  0.00    -0.126 OA
ATOM      5  O   LIG    1       -1.864   0.256  -4.301  0.00  0.00    -0.126 OA
ENDBRANCH   1   3
BRANCH   1   6
ATOM      6  C   LIG    1       -2.099   0.719  -0.779  0.00  0.00    +0.060 C 
BRANCH   6   7
ATOM      7  C   LIG    1       -2.216  -0.079   0.523  0.00  0.00    +0.006 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -2.933   0.702   1.635  0.00  0.00    +0.000 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -4.409   0.335   1.822  0.00  0.00    -0.000 C 
BRANCH   9  11
ATOM     10  C   LIG    1       -6.762   0.407   0.926  0.00  0.00    +0.004 C 
ATOM     11  C   LIG    1       -5.294   0.663   0.621  0.00  0.00    -0.003 C 
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  12
ATOM     12  C   LIG    1       -0.425  -2.185  -1.242  0.00  0.00    +0.029 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.096  -2.266  -1.077  0.00  0.00    +0.004 C 
BRANCH  13  14
ATOM     14  C   LIG    1        1.681  -1.069  -0.323  0.00  0.00    +0.000 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.196  -1.203  -0.158  0.00  0.00    +0.000 C 
BRANCH  15  16
ATOM     16  C   LIG    1        3.775  -0.027   0.632  0.00  0.00    +0.001 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.295  -0.146   0.774  0.00  0.00    +0.011 C 
BRANCH  17  18
ATOM     18  C   LIG    1        5.891   0.963   1.634  0.00  0.00    +0.120 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.783   2.319   0.982  0.00  0.00    +0.305 C 
ATOM     20  O   LIG    1        4.973   3.171   1.311  0.00  0.00    -0.251 OA
BRANCH  19  21
ATOM     21  O   LIG    1        6.670   2.505  -0.020  0.00  0.00    -0.481 OA
ATOM     22  H   LIG    1        7.260   1.743  -0.173  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   2  12
TORSDOF 15