REMARK  Name = BDB044049
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.940  -0.464  -1.317  0.00  0.00    +0.058 C 
ATOM      2  C   LIG    1       -0.400  -0.454  -1.274  0.00  0.00    +0.176 C 
ATOM      3  C   LIG    1       -1.248  -1.121  -2.295  0.00  0.00    +0.231 C 
ATOM      4  O   LIG    1       -0.919  -1.749  -3.277  0.00  0.00    -0.283 OA
ATOM      5  C   LIG    1       -2.601  -0.843  -1.829  0.00  0.00    +0.068 A 
ATOM      6  C   LIG    1       -2.494  -0.091  -0.660  0.00  0.00    +0.152 A 
ATOM      7  C   LIG    1       -3.628   0.324   0.013  0.00  0.00    +0.079 A 
ATOM      8  C   LIG    1       -4.878  -0.036  -0.525  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -4.967  -0.801  -1.707  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -3.814  -1.216  -2.375  0.00  0.00    +0.015 A 
ATOM     11  O   LIG    1       -1.187   0.140  -0.298  0.00  0.00    -0.451 OA
ENDROOT
BRANCH   1  16
ATOM     12  C   LIG    1        4.004   0.088   0.809  0.00  0.00    +0.162 A 
ATOM     13  C   LIG    1        3.668   1.279   1.466  0.00  0.00    +0.158 A 
ATOM     14  C   LIG    1        2.451   1.911   1.226  0.00  0.00    +0.050 A 
ATOM     15  C   LIG    1        1.547   1.351   0.322  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1        1.847   0.152  -0.336  0.00  0.00    -0.018 A 
ATOM     17  C   LIG    1        3.088  -0.463  -0.094  0.00  0.00    +0.057 A 
BRANCH  12  19
ATOM     18  C   LIG    1        5.601  -1.650   0.460  0.00  0.00    +0.277 C 
ATOM     19  O   LIG    1        5.229  -0.446   1.114  0.00  0.00    -0.491 OA
ENDBRANCH  12  19
BRANCH  13  20
ATOM     20  O   LIG    1        4.555   1.828   2.354  0.00  0.00    -0.503 OA
ATOM     21  H   LIG    1        4.165   2.632   2.730  0.00  0.00    +0.292 HD
ENDBRANCH  13  20
ENDBRANCH   1  16
BRANCH   7  22
ATOM     22  C   LIG    1       -3.517   1.152   1.235  0.00  0.00    +0.245 C 
ATOM     23  O   LIG    1       -2.591   1.931   1.412  0.00  0.00    -0.270 OA
ATOM     24  N   LIG    1       -4.498   0.999   2.176  0.00  0.00    -0.325 N 
ATOM     25  H   LIG    1       -4.345   1.479   3.055  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -5.117   0.200   2.188  0.00  0.00    +0.145 HD
ENDBRANCH   7  22
TORSDOF 4