REMARK  Name = BDB045595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.033  -0.789   0.487  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1       -0.864  -1.722   1.063  0.00  0.00    -0.338 N 
ATOM      3  H   LIG    1       -0.572  -2.598   1.467  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -2.155  -1.258   1.018  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -2.055  -0.007   0.415  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -3.229   0.744   0.223  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -4.459   0.204   0.648  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -4.518  -1.054   1.249  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -3.362  -1.815   1.449  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -0.743   0.248   0.084  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   1  15
ATOM     11  C   LIG    1        3.561   0.133  -0.155  0.00  0.00    +0.162 A 
ATOM     12  C   LIG    1        4.197  -1.086   0.098  0.00  0.00    +0.158 A 
ATOM     13  C   LIG    1        3.481  -2.214   0.473  0.00  0.00    +0.050 A 
ATOM     14  C   LIG    1        2.093  -2.134   0.604  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1        1.423  -0.925   0.361  0.00  0.00    +0.021 A 
ATOM     16  C   LIG    1        2.174   0.204  -0.023  0.00  0.00    +0.061 A 
BRANCH  11  18
ATOM     17  C   LIG    1        3.775   2.415  -0.777  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        4.395   1.159  -0.518  0.00  0.00    -0.491 OA
ENDBRANCH  11  18
BRANCH  12  19
ATOM     19  O   LIG    1        5.555  -1.192  -0.022  0.00  0.00    -0.503 OA
ATOM     20  H   LIG    1        5.852  -0.300  -0.291  0.00  0.00    +0.292 HD
ENDBRANCH  12  19
ENDBRANCH   1  15
BRANCH   6  21
ATOM     21  C   LIG    1       -3.171   2.083  -0.395  0.00  0.00    +0.244 C 
ATOM     22  O   LIG    1       -2.308   2.907  -0.131  0.00  0.00    -0.270 OA
ATOM     23  N   LIG    1       -4.162   2.371  -1.298  0.00  0.00    -0.325 N 
ATOM     24  H   LIG    1       -4.700   1.635  -1.733  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1       -4.032   3.228  -1.822  0.00  0.00    +0.145 HD
ENDBRANCH   6  21
TORSDOF 4