REMARK  Name = BDB054681
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.261   2.580  -1.461  0.00  0.00    +0.128 A 
ATOM      2  C   LIG    1        2.428   1.377  -0.753  0.00  0.00    +0.077 A 
ATOM      3  C   LIG    1        1.269   0.736  -0.277  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1        0.003   1.280  -0.502  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -0.042   2.473  -1.208  0.00  0.00    +0.121 A 
ATOM      6  N   LIG    1        1.047   3.122  -1.684  0.00  0.00    -0.239 NA
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1        3.752   0.802  -0.520  0.00  0.00    +0.232 A 
ATOM      8  O   LIG    1        3.796  -0.362   0.210  0.00  0.00    -0.435 OA
ATOM      9  C   LIG    1        5.123  -0.668   0.274  0.00  0.00    +0.159 A 
ATOM     10  C   LIG    1        5.816   0.314  -0.413  0.00  0.00    +0.110 A 
ATOM     11  C   LIG    1        7.213   0.229  -0.495  0.00  0.00    +0.035 A 
ATOM     12  C   LIG    1        7.848  -0.857   0.128  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        7.099  -1.822   0.809  0.00  0.00    +0.120 A 
ATOM     14  C   LIG    1        5.708  -1.758   0.904  0.00  0.00    +0.093 A 
ATOM     15  N   LIG    1        4.937   1.242  -0.911  0.00  0.00    -0.209 NA
BRANCH  13  16
ATOM     16  O   LIG    1        7.712  -2.881   1.417  0.00  0.00    -0.507 OA
ATOM     17  H   LIG    1        8.672  -2.815   1.281  0.00  0.00    +0.292 HD
ENDBRANCH  13  16
ENDBRANCH   2   7
BRANCH   4  18
ATOM     18  C   LIG    1       -1.195   0.624  -0.010  0.00  0.00    +0.021 A 
ATOM     19  C   LIG    1       -2.461   0.767  -0.541  0.00  0.00    +0.117 A 
ATOM     20  N   LIG    1       -3.289  -0.027   0.204  0.00  0.00    -0.268 N 
ATOM     21  N   LIG    1       -2.646  -0.682   1.190  0.00  0.00    -0.179 NA
ATOM     22  C   LIG    1       -1.378  -0.287   1.056  0.00  0.00    +0.143 A 
BRANCH  20  23
ATOM     23  C   LIG    1       -4.727  -0.202   0.016  0.00  0.00    +0.110 C 
ATOM     24  C   LIG    1       -5.111  -1.677  -0.181  0.00  0.00    +0.042 C 
ATOM     25  C   LIG    1       -5.725  -2.254   1.089  0.00  0.00    +0.083 C 
ATOM     26  N   LIG    1       -6.953  -1.551   1.469  0.00  0.00    -0.316 NA
ATOM     27  H   LIG    1       -7.152  -1.751   2.450  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -6.918  -0.107   1.248  0.00  0.00    +0.083 C 
ATOM     29  C   LIG    1       -5.511   0.467   1.154  0.00  0.00    +0.042 C 
ENDBRANCH  20  23
ENDBRANCH   4  18
BRANCH   1  30
ATOM     30  N   LIG    1        3.345   3.308  -1.976  0.00  0.00    -0.343 N 
ATOM     31  H   LIG    1        3.974   3.541  -1.210  0.00  0.00    +0.144 HD
ATOM     32  H   LIG    1        3.893   2.696  -2.577  0.00  0.00    +0.144 HD
ENDBRANCH   1  30
TORSDOF 5