REMARK  Name = BDB012891
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.031  -0.940  -1.751  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.794  -0.433  -2.139  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.026   0.458  -1.325  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -1.405   0.519  -2.016  0.00  0.00    +0.095 C 
ATOM      5  C   LIG    1       -1.310  -0.446  -3.206  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.060  -1.272  -2.956  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        2.448  -2.012  -2.186  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        4.162   0.624   0.760  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1        3.773   1.703   0.069  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1        3.008   1.198  -0.912  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1        2.650   1.833  -1.616  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1        2.813  -0.150  -0.834  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1        3.603  -0.559   0.222  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1        6.443   1.318   1.549  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1        5.080   0.743   1.943  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1        4.452   1.567   3.069  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1       -2.566   0.287  -1.143  0.00  0.00    -0.296 N 
ATOM     18  C   LIG    1       -2.633  -0.872  -0.365  0.00  0.00    +0.247 C 
ATOM     19  O   LIG    1       -1.818  -1.786  -0.441  0.00  0.00    -0.270 OA
ATOM     20  C   LIG    1       -3.719   1.152  -1.378  0.00  0.00    +0.132 C 
BRANCH  18  21
ATOM     21  C   LIG    1       -3.718  -1.012   0.633  0.00  0.00    +0.037 A 
ATOM     22  C   LIG    1       -3.933  -0.021   1.598  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1       -4.944  -0.188   2.546  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -5.723  -1.346   2.538  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -5.489  -2.345   1.592  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -4.481  -2.184   0.642  0.00  0.00    +0.013 A 
ENDBRANCH  18  21
ENDBRANCH   4  17
TORSDOF 4