REMARK  Name = BDB044531
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.809   1.249  -1.077  0.00  0.00    -0.072 NA
ATOM      2  C   LIG    1        1.456   0.009  -0.974  0.00  0.00    +0.138 C 
ATOM      3  C   LIG    1        2.285  -1.105  -1.389  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1        1.601  -2.232  -0.948  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1        2.145  -3.485  -1.158  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        3.384  -3.572  -1.807  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        4.061  -2.414  -2.237  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1        0.368  -1.947  -0.335  0.00  0.00    -0.244 NA
ATOM      9  C   LIG    1        3.510  -1.150  -2.024  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        0.227  -0.645  -0.376  0.00  0.00    +0.106 C 
ENDROOT
BRANCH  10  11
ATOM     11  C   LIG    1       -1.021  -0.049   0.042  0.00  0.00    +0.071 A 
ATOM     12  C   LIG    1       -1.812  -0.425   1.181  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1       -2.948   0.385   1.194  0.00  0.00    +0.050 A 
ATOM     14  C   LIG    1       -3.936   0.296   2.181  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1       -3.759  -0.653   3.191  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1       -2.640  -1.480   3.208  0.00  0.00    +0.001 A 
ATOM     17  N   LIG    1       -2.866   1.201   0.094  0.00  0.00    -0.325 N 
ATOM     18  H   LIG    1       -3.559   1.882  -0.178  0.00  0.00    +0.169 HD
ATOM     19  C   LIG    1       -1.662  -1.377   2.213  0.00  0.00    +0.011 A 
ATOM     20  C   LIG    1       -1.720   0.954  -0.611  0.00  0.00    +0.201 A 
BRANCH  20  21
ATOM     21  O   LIG    1       -1.501   1.655  -1.718  0.00  0.00    -0.493 OA
ATOM     22  H   LIG    1       -0.635   1.401  -2.089  0.00  0.00    +0.294 HD
ENDBRANCH  20  21
ENDBRANCH  10  11
BRANCH   1  23
ATOM     23  O   LIG    1        0.933   2.110  -0.405  0.00  0.00    -0.317 OA
BRANCH  23  25
ATOM     24  C   LIG    1        0.379   4.302   0.194  0.00  0.00    +0.138 C 
ATOM     25  C   LIG    1        1.321   3.418  -0.568  0.00  0.00    +0.333 C 
ATOM     26  O   LIG    1        2.261   3.833  -1.234  0.00  0.00    -0.249 OA
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 4