REMARK  Name = BDB044593
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.788   0.268  -1.809  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        0.276   0.011  -0.984  0.00  0.00    -0.304 N 
ATOM      3  H   LIG    1        0.188   0.111   0.024  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -0.711   0.241  -3.034  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.597  -0.335  -1.490  0.00  0.00    +0.156 C 
ATOM      6  C   LIG    1        1.664  -1.805  -1.890  0.00  0.00    +0.038 C 
BRANCH   5   7
ATOM      7  C   LIG    1        2.628  -0.025  -0.388  0.00  0.00    +0.233 C 
ATOM      8  N   LIG    1        3.944  -0.080  -0.797  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1        4.160  -0.352  -1.748  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        2.292   0.240   0.766  0.00  0.00    -0.274 OA
BRANCH   8  11
ATOM     11  C   LIG    1        5.043   0.125   0.125  0.00  0.00    +0.104 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.409  -1.170   0.851  0.00  0.00    +0.022 C 
BRANCH  12  13
ATOM     13  C   LIG    1        6.503  -0.985   1.917  0.00  0.00    -0.016 C 
ATOM     14  C   LIG    1        7.833  -0.531   1.316  0.00  0.00    +0.007 C 
ATOM     15  C   LIG    1        6.703  -2.293   2.688  0.00  0.00    +0.007 C 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   5   7
ENDBRANCH   2   5
BRANCH   1  16
ATOM     16  C   LIG    1       -2.053   0.662  -1.072  0.00  0.00    +0.127 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.281   0.413  -1.950  0.00  0.00    +0.133 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -3.364   1.454  -2.936  0.00  0.00    -0.391 OA
ATOM     19  H   LIG    1       -2.560   1.360  -3.490  0.00  0.00    +0.210 HD
ENDBRANCH  17  18
BRANCH  17  20
ATOM     20  C   LIG    1       -4.646   0.336  -1.234  0.00  0.00    +0.084 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -6.233  -1.416  -0.168  0.00  0.00    +0.086 C 
ATOM     22  C   LIG    1       -4.823  -0.988  -0.497  0.00  0.00    +0.136 C 
ATOM     23  O   LIG    1       -3.867  -1.702  -0.191  0.00  0.00    -0.297 OA
ENDBRANCH  20  22
BRANCH  20  24
ATOM     24  C   LIG    1       -5.119   1.579  -0.451  0.00  0.00    +0.016 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.388   2.028   0.832  0.00  0.00    -0.016 C 
ATOM     26  C   LIG    1       -5.035   3.322   1.349  0.00  0.00    +0.007 C 
ATOM     27  C   LIG    1       -4.393   0.991   1.952  0.00  0.00    +0.007 C 
ENDBRANCH  24  25
ENDBRANCH  20  24
ENDBRANCH  17  20
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 12