REMARK  Name = BDB022026
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.438  -1.149   0.731  0.00  0.00    +0.078 C 
ATOM      2  C   LIG    1       -0.370   0.100   1.083  0.00  0.00    +0.032 C 
ATOM      3  C   LIG    1       -1.870  -0.185   1.067  0.00  0.00    +0.109 C 
ATOM      4  N   LIG    1       -2.300  -0.842  -0.168  0.00  0.00    -0.295 N 
ATOM      5  C   LIG    1       -3.590  -0.713  -0.724  0.00  0.00    +0.282 C 
ATOM      6  O   LIG    1       -3.847  -1.247  -1.807  0.00  0.00    -0.267 OA
ATOM      7  C   LIG    1       -1.509  -1.992  -0.606  0.00  0.00    +0.109 C 
ATOM      8  C   LIG    1       -0.014  -1.700  -0.621  0.00  0.00    +0.032 C 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -4.614   0.056  -0.032  0.00  0.00    +0.189 A 
ATOM     10  O   LIG    1       -4.609   0.191   1.332  0.00  0.00    -0.458 OA
ATOM     11  C   LIG    1       -5.710   0.905   1.677  0.00  0.00    +0.196 A 
ATOM     12  C   LIG    1       -6.448   1.222   0.563  0.00  0.00    +0.042 A 
ATOM     13  C   LIG    1       -5.754   0.662  -0.535  0.00  0.00    +0.054 A 
ENDBRANCH   5   9
BRANCH   1  15
ATOM     14  O   LIG    1        2.638  -1.484   1.588  0.00  0.00    -0.275 OA
ATOM     15  C   LIG    1        1.942  -0.885   0.773  0.00  0.00    +0.220 C 
ATOM     16  N   LIG    1        2.384   0.046  -0.148  0.00  0.00    -0.285 N 
ATOM     17  H   LIG    1        1.688   0.456  -0.758  0.00  0.00    +0.155 HD
BRANCH  16  18
ATOM     18  C   LIG    1        3.704   0.500  -0.348  0.00  0.00    +0.033 A 
ATOM     19  C   LIG    1        3.904   1.455  -1.355  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        5.182   1.959  -1.621  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1        6.269   1.509  -0.877  0.00  0.00    +0.013 A 
ATOM     22  I   LIG    1        8.169   2.254  -1.266  0.00  0.00    -0.044 I 
ATOM     23  C   LIG    1        6.086   0.561   0.126  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        4.805   0.059   0.389  0.00  0.00    +0.024 A 
ENDBRANCH  16  18
ENDBRANCH   1  15
TORSDOF 3