REMARK  Name = BDB062221
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.817   0.316  -3.592  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1        1.898   0.247  -2.383  0.00  0.00    +0.269 C 
ATOM      3  C   LIG    1        0.809   0.128  -1.375  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -0.479   0.066  -1.733  0.00  0.00    +0.041 C 
ATOM      5  N   LIG    1        1.356   0.127  -0.109  0.00  0.00    -0.213 NA
ATOM      6  C   LIG    1        2.642   0.207  -0.302  0.00  0.00    +0.192 C 
ATOM      7  N   LIG    1        3.007   0.275  -1.605  0.00  0.00    -0.253 N 
ATOM      8  H   LIG    1        3.938   0.421  -1.956  0.00  0.00    +0.158 HD
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1       -1.639  -0.033  -0.834  0.00  0.00    -0.019 A 
ATOM     10  C   LIG    1       -2.840   0.582  -1.218  0.00  0.00    +0.057 A 
ATOM     11  C   LIG    1       -3.982   0.502  -0.413  0.00  0.00    +0.162 A 
ATOM     12  O   LIG    1       -5.068   1.200  -0.881  0.00  0.00    -0.488 OA
ATOM     13  C   LIG    1       -5.861   1.777   0.157  0.00  0.00    +0.232 C 
ATOM     14  C   LIG    1       -6.882   0.781   0.681  0.00  0.00    +0.082 C 
ATOM     15  C   LIG    1       -6.266  -0.587   0.916  0.00  0.00    +0.232 C 
ATOM     16  O   LIG    1       -5.017  -0.478   1.600  0.00  0.00    -0.488 OA
ATOM     17  C   LIG    1       -3.952  -0.261   0.761  0.00  0.00    +0.162 A 
ATOM     18  C   LIG    1       -2.759  -0.866   1.156  0.00  0.00    +0.050 A 
ATOM     19  C   LIG    1       -1.614  -0.760   0.361  0.00  0.00    +0.012 A 
ENDBRANCH   4   9
BRANCH   6  20
ATOM     20  N   LIG    1        3.545   0.271   0.713  0.00  0.00    -0.287 N 
ATOM     21  H   LIG    1        3.117   0.326   1.631  0.00  0.00    +0.155 HD
BRANCH  20  22
ATOM     22  C   LIG    1        4.872  -0.191   0.746  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1        5.401  -1.098  -0.180  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1        6.743  -1.488  -0.119  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        7.578  -0.969   0.867  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        7.072  -0.064   1.794  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        5.730   0.322   1.731  0.00  0.00    +0.023 A 
ENDBRANCH  20  22
ENDBRANCH   6  20
TORSDOF 3