REMARK  Name = BDB045821
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.955   0.929   0.947  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1        2.809   1.972   0.027  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1        1.538   2.356  -0.406  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        0.393   1.713   0.070  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        0.534   0.673   0.987  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        1.807   0.284   1.423  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        4.329   0.496   1.407  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1        4.795  -0.797   0.727  0.00  0.00    +0.231 C 
BRANCH   8   9
ATOM      9  C   LIG    1        4.743  -1.955   1.727  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1        3.722  -2.424   2.207  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1        5.981  -2.415   2.046  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1        6.638  -1.874   1.547  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1        6.184  -0.648   0.340  0.00  0.00    -0.362 OA
BRANCH  13  15
ATOM     14  C   LIG    1        7.917  -0.972  -1.254  0.00  0.00    +0.037 C 
ATOM     15  C   LIG    1        6.413  -0.805  -1.068  0.00  0.00    +0.113 C 
ATOM     16  C   LIG    1        5.917   0.412  -1.841  0.00  0.00    +0.037 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1       -0.779   2.191  -0.445  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -2.011   1.669   0.057  0.00  0.00    +0.237 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.438   0.434  -0.729  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.718  -0.114  -0.231  0.00  0.00    +0.175 A 
ATOM     21  N   LIG    1       -4.929   0.250  -0.760  0.00  0.00    -0.192 NA
ATOM     22  C   LIG    1       -5.774  -0.455  -0.035  0.00  0.00    +0.258 A 
ATOM     23  O   LIG    1       -5.151  -1.222   0.912  0.00  0.00    -0.333 OA
ATOM     24  N   LIG    1       -3.780  -0.989   0.780  0.00  0.00    -0.061 NA
BRANCH  22  25
ATOM     25  C   LIG    1       -7.229  -0.523  -0.099  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1       -7.915   0.243  -1.055  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1       -9.309   0.200  -1.142  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1      -10.036  -0.611  -0.273  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -9.371  -1.378   0.681  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -7.976  -1.335   0.768  0.00  0.00    +0.013 A 
ENDBRANCH  22  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 11