REMARK  Name = BDB000977
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.588  -0.931  -0.066  0.00  0.00    +0.128 A 
ATOM      2  N   LIG    1        1.106   0.146  -0.747  0.00  0.00    -0.340 N 
ATOM      3  H   LIG    1        0.595   0.751  -1.379  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1        2.427   0.285  -0.406  0.00  0.00    +0.078 A 
ATOM      5  C   LIG    1        2.660  -0.756   0.479  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1        3.942  -0.919   1.023  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1        4.952  -0.024   0.647  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        4.689   1.022  -0.245  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1        3.406   1.212  -0.787  0.00  0.00    +0.062 A 
ATOM     10  N   LIG    1        1.520  -1.494   0.682  0.00  0.00    -0.231 NA
ENDROOT
BRANCH   1  12
ATOM     11  N   LIG    1       -1.805  -0.199  -0.020  0.00  0.00    -0.290 NA
ATOM     12  C   LIG    1       -0.871  -1.355  -0.224  0.00  0.00    +0.077 C 
ATOM     13  C   LIG    1       -0.994  -1.878  -1.685  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -1.196  -2.509   0.765  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1       -2.656  -2.954   0.709  0.00  0.00    +0.003 C 
ATOM     16  C   LIG    1       -3.601  -1.766   0.829  0.00  0.00    +0.015 C 
ATOM     17  C   LIG    1       -3.218  -0.621  -0.115  0.00  0.00    +0.085 C 
BRANCH  11  18
ATOM     18  C   LIG    1       -1.579   0.552   1.237  0.00  0.00    +0.085 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -2.510   2.762   0.325  0.00  0.00    +0.005 C 
ATOM     20  C   LIG    1       -1.334   2.045   0.969  0.00  0.00    +0.012 C 
ENDBRANCH  18  20
ENDBRANCH  11  18
ENDBRANCH   1  12
BRANCH   9  21
ATOM     21  C   LIG    1        3.052   2.301  -1.731  0.00  0.00    +0.244 C 
ATOM     22  O   LIG    1        1.994   2.289  -2.351  0.00  0.00    -0.270 OA
ATOM     23  N   LIG    1        3.924   3.345  -1.861  0.00  0.00    -0.325 N 
ATOM     24  H   LIG    1        4.659   3.530  -1.196  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1        3.600   4.125  -2.421  0.00  0.00    +0.145 HD
ENDBRANCH   9  21
TORSDOF 4