REMARK  Name = BDB046721
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.925   1.362   0.837  0.00  0.00    -0.046 A 
ATOM      2  C   LIG    1       -3.259   0.513   1.901  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -2.325   0.238   2.902  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -1.048   0.794   2.842  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -0.724   1.680   1.817  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -1.655   1.952   0.812  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.914   1.626  -0.277  0.00  0.00    +0.059 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -4.008   0.462  -1.275  0.00  0.00    +0.187 C 
BRANCH   8  12
ATOM      9  N   LIG    1       -6.429   0.309  -1.518  0.00  0.00    -0.329 N 
ATOM     10  H   LIG    1       -7.254   0.343  -2.108  0.00  0.00    +0.145 HD
ATOM     11  H   LIG    1       -6.466  -0.294  -0.707  0.00  0.00    +0.145 HD
ATOM     12  C   LIG    1       -5.246   0.635  -2.126  0.00  0.00    +0.225 C 
ATOM     13  O   LIG    1       -5.247   1.066  -3.274  0.00  0.00    -0.275 OA
ENDBRANCH   8  12
BRANCH   8  14
ATOM     14  C   LIG    1       -2.768   0.357  -2.128  0.00  0.00    +0.317 C 
ATOM     15  O   LIG    1       -1.961   1.235  -2.386  0.00  0.00    -0.250 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -2.589  -0.890  -2.618  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -1.791  -0.812  -3.183  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH   8  14
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  18
ATOM     18  O   LIG    1       -0.187   0.449   3.848  0.00  0.00    -0.489 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.114   0.045   3.401  0.00  0.00    +0.270 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.098  -1.370   2.816  0.00  0.00    +0.270 C 
BRANCH  20  21
ATOM     21  O   LIG    1        2.376  -1.730   2.289  0.00  0.00    -0.489 OA
BRANCH  21  22
ATOM     22  C   LIG    1        2.702  -1.305   1.029  0.00  0.00    +0.121 A 
ATOM     23  C   LIG    1        4.026  -1.564   0.655  0.00  0.00    +0.054 A 
ATOM     24  C   LIG    1        4.521  -1.174  -0.601  0.00  0.00    -0.014 A 
ATOM     25  C   LIG    1        3.662  -0.511  -1.504  0.00  0.00    -0.018 A 
ATOM     26  C   LIG    1        4.155  -0.116  -2.758  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        5.481  -0.372  -3.116  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        6.328  -1.028  -2.227  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        2.333  -0.263  -1.126  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1        5.852  -1.426  -0.977  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1        1.856  -0.660   0.129  0.00  0.00    +0.046 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 10