REMARK  Name = BDB045996
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.150   0.899  -1.211  0.00  0.00    +0.215 A 
ATOM      2  N   LIG    1        0.761  -0.184  -1.734  0.00  0.00    -0.221 NA
ATOM      3  C   LIG    1        2.069  -0.048  -2.049  0.00  0.00    +0.118 A 
ATOM      4  C   LIG    1        2.805   1.119  -1.864  0.00  0.00    -0.029 A 
ATOM      5  C   LIG    1        2.131   2.222  -1.335  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        0.784   2.111  -1.000  0.00  0.00    +0.067 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -1.183   0.838  -0.867  0.00  0.00    -0.470 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.747  -0.466  -1.044  0.00  0.00    +0.289 C 
BRANCH   8  11
ATOM      9  C   LIG    1       -4.244   1.651  -1.786  0.00  0.00    +0.088 C 
ATOM     10  C   LIG    1       -4.186   0.415  -0.987  0.00  0.00    +0.129 A 
ATOM     11  C   LIG    1       -3.187  -0.476  -0.655  0.00  0.00    +0.120 A 
ATOM     12  N   LIG    1       -3.716  -1.475   0.140  0.00  0.00    -0.210 NA
ATOM     13  C   LIG    1       -4.989  -1.152   0.269  0.00  0.00    +0.228 A 
ATOM     14  O   LIG    1       -5.343  -0.008  -0.398  0.00  0.00    -0.440 OA
BRANCH  13  15
ATOM     15  C   LIG    1       -6.044  -1.836   1.012  0.00  0.00    +0.037 A 
ATOM     16  C   LIG    1       -7.363  -1.358   1.043  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1       -8.352  -2.032   1.765  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -8.034  -3.194   2.467  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -6.731  -3.683   2.446  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.743  -3.008   1.724  0.00  0.00    +0.013 A 
ENDBRANCH  13  15
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        4.262   1.185  -2.234  0.00  0.00    +0.037 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.199   1.477  -1.055  0.00  0.00    +0.013 C 
BRANCH  22  23
ATOM     23  C   LIG    1        5.185   0.371   0.007  0.00  0.00    +0.080 C 
BRANCH  23  24
ATOM     24  C   LIG    1        6.166   0.643   1.098  0.00  0.00    +0.170 A 
ATOM     25  C   LIG    1        7.245  -0.033   1.481  0.00  0.00    +0.235 A 
ATOM     26  N   LIG    1        7.777   0.623   2.518  0.00  0.00    -0.259 N 
ATOM     27  H   LIG    1        8.602   0.359   3.030  0.00  0.00    +0.175 HD
ATOM     28  C   LIG    1        7.014   1.728   2.791  0.00  0.00    +0.421 A 
ATOM     29  O   LIG    1        7.227   2.545   3.672  0.00  0.00    -0.223 OA
ATOM     30  O   LIG    1        5.947   1.790   1.902  0.00  0.00    -0.409 OA
BRANCH  25  31
ATOM     31  O   LIG    1        7.817  -1.165   1.029  0.00  0.00    -0.491 OA
ATOM     32  H   LIG    1        7.276  -1.510   0.300  0.00  0.00    +0.294 HD
ENDBRANCH  25  31
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 9