REMARK  Name = BDB044572
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.175   0.608  -0.320  0.00  0.00    +0.219 C 
ATOM      2  N   LIG    1       -1.425   0.032  -0.245  0.00  0.00    -0.288 N 
ATOM      3  C   LIG    1       -2.623   0.875  -0.361  0.00  0.00    +0.184 C 
ATOM      4  C   LIG    1       -3.779  -0.123  -0.487  0.00  0.00    +0.035 C 
ATOM      5  C   LIG    1       -3.117  -1.390  -1.009  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1       -1.764  -1.379  -0.317  0.00  0.00    +0.109 C 
ATOM      7  O   LIG    1       -0.050   1.821  -0.502  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   9
ATOM      8  C   LIG    1        1.139  -0.713   1.349  0.00  0.00    +0.017 C 
ATOM      9  C   LIG    1        1.046  -0.298  -0.120  0.00  0.00    +0.073 C 
BRANCH   9  10
ATOM     10  C   LIG    1        2.325   0.424  -0.588  0.00  0.00    +0.023 C 
BRANCH  10  11
ATOM     11  C   LIG    1        3.555  -0.477  -0.608  0.00  0.00    +0.121 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.732   0.244  -1.198  0.00  0.00    +0.305 C 
ATOM     13  O   LIG    1        5.631   0.787  -0.578  0.00  0.00    -0.251 OA
BRANCH  12  14
ATOM     14  O   LIG    1        4.714   0.258  -2.544  0.00  0.00    -0.481 OA
ATOM     15  H   LIG    1        5.510   0.776  -2.787  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   1   9
BRANCH   3  16
ATOM     16  C   LIG    1       -2.883   1.787   0.840  0.00  0.00    +0.325 C 
ATOM     17  O   LIG    1       -3.757   2.641   0.900  0.00  0.00    -0.249 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -2.122   1.532   1.925  0.00  0.00    -0.479 OA
ATOM     19  H   LIG    1       -2.390   2.219   2.568  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH   3  16
TORSDOF 7