REMARK  Name = BDB012897
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.751   0.651   0.801  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.649  -0.189   0.773  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.668   0.330   1.119  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -1.625  -0.845   0.882  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -0.940  -1.598  -0.257  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.537  -1.474   0.094  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        1.625   1.846   1.063  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        5.128  -0.346  -0.147  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1        4.718  -1.455   0.480  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1        3.484  -1.148   0.908  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1        2.998  -1.823   1.487  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1        3.038   0.077   0.502  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1        4.118   0.645  -0.144  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1        6.461  -0.075  -2.254  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1        6.508  -0.275  -0.738  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1        7.347   0.821  -0.078  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1       -2.978  -0.445   0.554  0.00  0.00    -0.311 N 
ATOM     18  H   LIG    1       -3.194  -0.214  -0.407  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1       -3.829   0.007   1.539  0.00  0.00    +0.216 C 
ATOM     20  O   LIG    1       -3.526  -0.005   2.729  0.00  0.00    -0.276 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -5.180   0.522   1.061  0.00  0.00    +0.075 C 
ATOM     22  C   LIG    1       -5.054   1.703   0.086  0.00  0.00    +0.013 C 
ATOM     23  C   LIG    1       -5.570   1.187  -1.251  0.00  0.00    +0.001 C 
ATOM     24  C   LIG    1       -6.627   0.171  -0.856  0.00  0.00    +0.001 C 
ATOM     25  C   LIG    1       -6.003  -0.548   0.332  0.00  0.00    +0.013 C 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4