REMARK  Name = BDB012861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.624   0.890  -1.343  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.528   0.300  -0.741  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.805   0.543  -1.265  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.728  -0.366  -0.448  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.010  -0.402   0.904  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.460  -0.438   0.509  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.463   1.664  -2.288  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.914  -0.036  -0.002  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -5.191   1.055  -0.723  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -4.006   1.404  -1.247  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -3.959   2.204  -1.871  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.955   0.613  -0.857  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.534  -0.356  -0.062  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.641   0.102   1.816  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.992  -0.773   0.741  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -7.052  -1.338  -0.207  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        3.094   0.115  -0.360  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        3.395   0.818  -1.024  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        4.072  -0.651   0.244  0.00  0.00    +0.244 C 
ATOM     20  O   LIG    1        3.843  -1.722   0.795  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        5.465  -0.130   0.162  0.00  0.00    +0.037 A 
ATOM     22  C   LIG    1        6.522  -1.047   0.202  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1        7.842  -0.599   0.125  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        8.110   0.765   0.019  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        7.062   1.685  -0.003  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        5.739   1.241   0.072  0.00  0.00    +0.013 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4