REMARK  Name = BDB044573
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.336  -0.333  -0.284  0.00  0.00    +0.220 C 
ATOM      2  N   LIG    1       -1.036  -0.302  -0.196  0.00  0.00    -0.288 N 
ATOM      3  C   LIG    1       -1.821   0.434  -1.195  0.00  0.00    +0.184 C 
ATOM      4  C   LIG    1       -3.275   0.057  -0.902  0.00  0.00    +0.035 C 
ATOM      5  C   LIG    1       -3.167  -1.262  -0.149  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1       -1.899  -1.087   0.670  0.00  0.00    +0.109 C 
ATOM      7  O   LIG    1        0.920   0.230  -1.215  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   9
ATOM      8  C   LIG    1        1.015  -0.321   2.149  0.00  0.00    +0.017 C 
ATOM      9  C   LIG    1        1.122  -1.054   0.812  0.00  0.00    +0.081 C 
BRANCH   9  10
ATOM     10  C   LIG    1        2.585  -1.282   0.392  0.00  0.00    +0.110 C 
BRANCH  10  11
ATOM     11  C   LIG    1        3.471  -0.059   0.510  0.00  0.00    +0.236 C 
ATOM     12  N   LIG    1        3.435   0.794  -0.565  0.00  0.00    -0.197 N 
ATOM     13  H   LIG    1        2.576   0.857  -1.122  0.00  0.00    +0.182 HD
ATOM     14  O   LIG    1        4.173   0.159   1.497  0.00  0.00    -0.274 OA
BRANCH  12  15
ATOM     15  O   LIG    1        4.146   2.008  -0.381  0.00  0.00    -0.295 OA
ATOM     16  H   LIG    1        4.536   1.888   0.512  0.00  0.00    +0.241 HD
ENDBRANCH  12  15
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   1   9
BRANCH   3  17
ATOM     17  C   LIG    1       -1.639   1.944  -1.051  0.00  0.00    +0.325 C 
ATOM     18  O   LIG    1       -1.312   2.555  -0.045  0.00  0.00    -0.249 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -1.946   2.611  -2.183  0.00  0.00    -0.479 OA
ATOM     20  H   LIG    1       -1.760   3.548  -1.958  0.00  0.00    +0.295 HD
ENDBRANCH  17  19
ENDBRANCH   3  17
TORSDOF 6