REMARK  Name = BDB002812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.733  -0.635  -0.070  0.00  0.00    +0.255 C 
ATOM      2  N   LIG    1        1.971  -0.720  -0.698  0.00  0.00    -0.283 N 
ATOM      3  H   LIG    1        2.081  -1.449  -1.393  0.00  0.00    +0.155 HD
ATOM      4  O   LIG    1        0.424   0.166   0.806  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        3.104   0.090  -0.478  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1        4.253  -0.204  -1.222  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1        5.420   0.551  -1.063  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        5.456   1.611  -0.150  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        4.307   1.919   0.583  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        3.140   1.159   0.421  0.00  0.00    +0.024 A 
BRANCH   8  11
ATOM     11  C   LIG    1        6.720   2.384  -0.017  0.00  0.00    +0.242 C 
ATOM     12  O   LIG    1        7.590   2.347  -0.878  0.00  0.00    -0.270 OA
ATOM     13  N   LIG    1        6.900   3.114   1.126  0.00  0.00    -0.325 N 
ATOM     14  H   LIG    1        7.816   3.529   1.244  0.00  0.00    +0.145 HD
ATOM     15  H   LIG    1        6.352   2.959   1.959  0.00  0.00    +0.145 HD
ENDBRANCH   8  11
ENDBRANCH   2   5
BRANCH   1  16
ATOM     16  C   LIG    1       -0.241  -1.693  -0.598  0.00  0.00    +0.328 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -1.539  -1.544  -0.034  0.00  0.00    -0.452 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -2.441  -2.442  -0.489  0.00  0.00    +0.345 C 
ATOM     19  O   LIG    1       -2.206  -3.373  -1.245  0.00  0.00    -0.245 OA
BRANCH  18  21
ATOM     20  C   LIG    1       -4.313  -0.954   0.297  0.00  0.00    +0.229 A 
ATOM     21  C   LIG    1       -3.755  -2.218   0.133  0.00  0.00    +0.120 A 
ATOM     22  C   LIG    1       -4.491  -3.330   0.555  0.00  0.00    +0.022 A 
ATOM     23  C   LIG    1       -5.736  -3.142   1.147  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1       -6.205  -1.846   1.284  0.00  0.00    +0.114 A 
ATOM     25  N   LIG    1       -5.529  -0.752   0.868  0.00  0.00    -0.221 NA
BRANCH  20  26
ATOM     26  O   LIG    1       -3.645   0.135  -0.219  0.00  0.00    -0.476 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -3.209   2.475  -0.257  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1       -4.143   1.389   0.248  0.00  0.00    +0.227 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8