REMARK  Name = BDB054122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.450  -2.054   0.577  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.318  -0.700   0.364  0.00  0.00    -0.309 N 
ATOM      3  H   LIG    1       -1.167  -0.207   0.082  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.511  -2.822   0.540  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.960  -0.095   0.061  0.00  0.00    +0.092 C 
ATOM      6  C   LIG    1        0.992   1.419   0.287  0.00  0.00    +0.133 C 
ATOM      7  N   LIG    1        2.004   1.899  -0.633  0.00  0.00    -0.266 N 
ATOM      8  C   LIG    1        2.606   3.120  -0.478  0.00  0.00    +0.403 C 
ATOM      9  O   LIG    1        2.281   3.927   0.383  0.00  0.00    -0.226 OA
ATOM     10  C   LIG    1        2.407   0.867  -1.570  0.00  0.00    +0.113 C 
ATOM     11  C   LIG    1        1.350  -0.217  -1.414  0.00  0.00    +0.043 C 
BRANCH   8  12
ATOM     12  O   LIG    1        3.601   3.308  -1.380  0.00  0.00    -0.445 OA
BRANCH  12  13
ATOM     13  C   LIG    1        4.348   4.521  -1.240  0.00  0.00    +0.269 C 
BRANCH  13  14
ATOM     14  C   LIG    1        5.600   4.253  -0.446  0.00  0.00    -0.010 A 
ATOM     15  C   LIG    1        6.764   3.801  -1.079  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1        7.915   3.531  -0.335  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        7.909   3.699   1.048  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        6.754   4.138   1.690  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1        5.604   4.413   0.948  0.00  0.00    +0.007 A 
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   8  12
ENDBRANCH   2   5
BRANCH   1  20
ATOM     20  C   LIG    1       -1.901  -2.575   0.729  0.00  0.00    +0.162 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.514  -3.150  -0.577  0.00  0.00    +0.018 C 
ATOM     22  C   LIG    1       -2.139  -2.393  -1.865  0.00  0.00    +0.006 C 
ATOM     23  C   LIG    1       -2.788  -3.020  -3.099  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1       -2.431  -4.496  -3.233  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1       -2.772  -5.269  -1.966  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1       -2.133  -4.639  -0.731  0.00  0.00    +0.006 C 
ENDBRANCH  20  21
BRANCH  20  28
ATOM     27  C   LIG    1       -3.310  -0.468   1.050  0.00  0.00    +0.230 C 
ATOM     28  N   LIG    1       -2.817  -1.684   1.451  0.00  0.00    -0.302 N 
ATOM     29  H   LIG    1       -3.097  -1.944   2.396  0.00  0.00    +0.150 HD
ATOM     30  O   LIG    1       -2.938   0.102   0.030  0.00  0.00    -0.274 OA
BRANCH  27  31
ATOM     31  C   LIG    1       -4.388   0.093   2.013  0.00  0.00    +0.137 C 
ATOM     32  C   LIG    1       -4.501   1.608   1.860  0.00  0.00    +0.034 C 
BRANCH  31  34
ATOM     33  C   LIG    1       -5.183  -0.243   4.298  0.00  0.00    +0.101 C 
ATOM     34  N   LIG    1       -4.037  -0.312   3.399  0.00  0.00    -0.309 NA
ATOM     35  H   LIG    1       -3.303   0.310   3.745  0.00  0.00    +0.122 HD
ENDBRANCH  31  34
ENDBRANCH  27  31
ENDBRANCH  20  28
ENDBRANCH   1  20
TORSDOF 9