REMARK  Name = BDB012968
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.936   0.419  -2.100  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.012  -0.462  -1.613  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -1.231  -0.713  -2.374  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -2.098  -1.563  -1.444  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -1.044  -2.390  -0.706  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.099  -1.399  -0.504  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        0.754   0.981  -3.181  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        3.888   0.986   0.010  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1        4.257   1.519  -1.159  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1        3.186   1.341  -1.947  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1        3.212   1.691  -2.900  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1        2.143   0.677  -1.352  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1        2.575   0.457  -0.059  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1        6.090   0.202   0.930  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1        4.810   0.998   1.196  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1        5.144   2.423   1.643  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1       -2.867  -0.740  -0.519  0.00  0.00    -0.310 N 
ATOM     18  H   LIG    1       -2.538   0.193  -0.300  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1       -3.904  -1.256   0.214  0.00  0.00    +0.219 C 
ATOM     20  O   LIG    1       -4.309  -2.407   0.140  0.00  0.00    -0.275 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -4.508  -0.288   1.188  0.00  0.00    +0.044 C 
ATOM     22  C   LIG    1       -5.023   1.045   0.663  0.00  0.00    +0.017 C 
ATOM     23  C   LIG    1       -6.000  -0.021   1.058  0.00  0.00    +0.017 C 
ATOM     24  C   LIG    1       -3.945  -0.319   2.587  0.00  0.00    +0.021 C 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4