REMARK  Name = BDB012972
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.092  -2.227   0.579  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.840  -2.288  -0.017  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.101  -1.186  -0.206  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.489  -1.853  -0.274  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.158  -3.252  -0.793  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.153  -3.564  -0.095  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -2.613  -3.249   1.027  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.053   0.783   1.211  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -3.438   1.141   0.076  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -2.691   0.071  -0.239  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -2.171   0.099  -1.108  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.758  -0.951   0.664  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.674  -0.520   1.606  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.229   2.022   1.028  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.014   1.706   1.903  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -4.332   2.995   2.364  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        2.454  -1.175  -1.118  0.00  0.00    -0.311 N 
ATOM     18  H   LIG    1        3.095  -1.732  -1.669  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        2.813   0.128  -0.870  0.00  0.00    +0.217 C 
ATOM     20  O   LIG    1        2.235   0.866  -0.085  0.00  0.00    -0.275 OA
BRANCH  19  21
ATOM     21  C   LIG    1        3.958   0.612  -1.673  0.00  0.00    +0.082 C 
ATOM     22  C   LIG    1        5.168   1.111  -1.020  0.00  0.00    -0.017 C 
ATOM     23  C   LIG    1        5.539   1.644   0.286  0.00  0.00    +0.008 C 
ATOM     24  C   LIG    1        5.917   2.364  -1.014  0.00  0.00    +0.008 C 
ATOM     25  C   LIG    1        5.291  -0.170  -1.704  0.00  0.00    +0.021 C 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4