REMARK  Name = BDB044016
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.699  -0.391  -1.115  0.00  0.00    +0.105 A 
ATOM      2  N   LIG    1        1.838   0.399  -1.055  0.00  0.00    -0.339 N 
ATOM      3  C   LIG    1        2.037   1.585  -1.867  0.00  0.00    +0.149 C 
ATOM      4  C   LIG    1        2.735  -0.136  -0.149  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.991   0.461   0.324  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        5.177  -0.292   0.457  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1        5.309  -1.741   0.117  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        4.280  -2.624   0.328  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        4.503  -3.575   0.067  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1        3.028  -2.372   1.000  0.00  0.00    +0.142 C 
ATOM     11  O   LIG    1        6.374  -2.167  -0.327  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1        6.353   0.337   0.909  0.00  0.00    +0.014 A 
ATOM     13  C   LIG    1        6.351   1.683   1.272  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        5.173   2.416   1.192  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1        4.003   1.809   0.729  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1        2.269  -1.399   0.179  0.00  0.00    -0.004 A 
ATOM     17  C   LIG    1        0.993  -1.550  -0.412  0.00  0.00    +0.038 A 
ENDROOT
BRANCH   1  22
ATOM     18  C   LIG    1       -4.387   0.024  -0.062  0.00  0.00    +0.059 C 
ATOM     19  C   LIG    1       -4.109   0.515  -1.493  0.00  0.00    +0.038 C 
ATOM     20  C   LIG    1       -2.930  -0.237  -2.100  0.00  0.00    +0.109 C 
ATOM     21  N   LIG    1       -1.740  -0.187  -1.253  0.00  0.00    -0.296 N 
ATOM     22  C   LIG    1       -0.494  -0.073  -1.885  0.00  0.00    +0.263 C 
ATOM     23  O   LIG    1       -0.409   0.298  -3.054  0.00  0.00    -0.268 OA
ATOM     24  C   LIG    1       -1.932  -0.540   0.154  0.00  0.00    +0.109 C 
ATOM     25  C   LIG    1       -3.115   0.197   0.782  0.00  0.00    +0.038 C 
BRANCH  18  27
ATOM     26  C   LIG    1       -6.135  -0.084   1.637  0.00  0.00    +0.104 C 
ATOM     27  N   LIG    1       -5.610   0.650   0.485  0.00  0.00    -0.305 NA
ATOM     28  C   LIG    1       -5.485   2.070   0.809  0.00  0.00    +0.104 C 
ENDBRANCH  18  27
ENDBRANCH   1  22
TORSDOF 2