REMARK  Name = BDB002044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.836  -0.618  -0.817  0.00  0.00    -0.269 N 
ATOM      2  H   LIG    1        1.739  -0.158   0.084  0.00  0.00    +0.156 HD
ATOM      3  C   LIG    1        0.661  -0.892  -1.477  0.00  0.00    +0.307 C 
ATOM      4  N   LIG    1       -0.473  -0.832  -0.673  0.00  0.00    -0.282 N 
ATOM      5  C   LIG    1       -0.465  -0.742   0.795  0.00  0.00    +0.128 C 
ATOM      6  C   LIG    1       -1.783  -1.187   1.439  0.00  0.00    +0.127 C 
ATOM      7  N   LIG    1       -2.950  -0.517   0.860  0.00  0.00    -0.292 N 
ATOM      8  C   LIG    1       -4.133  -0.500   1.611  0.00  0.00    +0.282 C 
ATOM      9  O   LIG    1       -4.188  -1.106   2.683  0.00  0.00    -0.267 OA
ATOM     10  C   LIG    1       -2.887  -0.228  -0.579  0.00  0.00    +0.127 C 
ATOM     11  C   LIG    1       -1.783  -1.009  -1.304  0.00  0.00    +0.128 C 
ATOM     12  O   LIG    1        0.575  -1.157  -2.673  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        4.227  -0.181  -0.508  0.00  0.00    +0.080 A 
ATOM     14  C   LIG    1        3.167  -0.688  -1.300  0.00  0.00    +0.049 A 
ATOM     15  C   LIG    1        3.475  -1.272  -2.536  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1        4.795  -1.342  -2.993  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        5.831  -0.835  -2.219  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1        5.551  -0.258  -0.981  0.00  0.00    +0.017 A 
BRANCH  13  19
ATOM     19  C   LIG    1        3.947   0.436   0.827  0.00  0.00    +0.341 C 
ATOM     20  O   LIG    1        2.826   0.520   1.311  0.00  0.00    -0.245 OA
BRANCH  19  22
ATOM     21  C   LIG    1        4.891   1.484   2.695  0.00  0.00    +0.280 C 
ATOM     22  O   LIG    1        5.086   0.881   1.414  0.00  0.00    -0.464 OA
ENDBRANCH  19  22
ENDBRANCH  13  19
ENDBRANCH   1  14
BRANCH   8  23
ATOM     23  C   LIG    1       -5.265   0.257   1.103  0.00  0.00    +0.189 A 
ATOM     24  O   LIG    1       -6.524  -0.218   1.374  0.00  0.00    -0.458 OA
ATOM     25  C   LIG    1       -7.415   0.644   0.827  0.00  0.00    +0.196 A 
ATOM     26  C   LIG    1       -6.763   1.686   0.214  0.00  0.00    +0.042 A 
ATOM     27  C   LIG    1       -5.380   1.445   0.400  0.00  0.00    +0.054 A 
ENDBRANCH   8  23
TORSDOF 4