REMARK  Name = BDB049551
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.226   0.137   0.294  0.00  0.00    +0.023 A 
ATOM      2  C   LIG    1       -2.350  -0.683  -0.834  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1       -1.218  -1.067  -1.560  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        0.057  -0.641  -1.179  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        0.189   0.175  -0.057  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -0.944   0.561   0.673  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -5.425   0.694   1.626  0.00  0.00    +0.248 A 
ATOM      8  O   LIG    1       -4.707   1.418   2.528  0.00  0.00    -0.336 OA
ATOM      9  N   LIG    1       -3.372   1.310   2.149  0.00  0.00    -0.056 NA
ATOM     10  C   LIG    1       -3.409   0.534   1.052  0.00  0.00    +0.202 A 
ATOM     11  N   LIG    1       -4.681   0.130   0.697  0.00  0.00    -0.190 NA
BRANCH   7  12
ATOM     12  C   LIG    1       -6.904   0.646   1.820  0.00  0.00    +0.159 C 
ATOM     13  C   LIG    1       -7.274  -0.440   2.829  0.00  0.00    +0.038 C 
BRANCH  12  16
ATOM     14  C   LIG    1       -9.322   0.319  -1.093  0.00  0.00    +0.109 C 
ATOM     15  C   LIG    1       -8.844   0.678   0.287  0.00  0.00    +0.211 C 
ATOM     16  N   LIG    1       -7.526   0.391   0.527  0.00  0.00    -0.304 N 
ATOM     17  H   LIG    1       -6.964  -0.077  -0.176  0.00  0.00    +0.149 HD
ATOM     18  O   LIG    1       -9.584   1.185   1.124  0.00  0.00    -0.276 OA
ENDBRANCH  12  16
ENDBRANCH   7  12
ENDBRANCH   1  10
BRANCH   4  19
ATOM     19  O   LIG    1        1.066  -1.098  -1.977  0.00  0.00    -0.492 OA
BRANCH  19  20
ATOM     20  C   LIG    1        2.406  -0.689  -1.698  0.00  0.00    +0.233 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.058  -1.621  -0.676  0.00  0.00    +0.076 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.493  -1.248  -0.406  0.00  0.00    -0.044 A 
ATOM     23  C   LIG    1        5.527  -1.795  -1.178  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        6.854  -1.437  -0.934  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1        7.154  -0.513   0.066  0.00  0.00    +0.156 A 
ATOM     26  C   LIG    1        6.138   0.018   0.857  0.00  0.00    +0.049 A 
ATOM     27  C   LIG    1        4.811  -0.340   0.613  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  O   LIG    1        8.477  -0.222   0.269  0.00  0.00    -0.346 OA
BRANCH  28  29
ATOM     29  S   LIG    1        9.035   1.315   0.184  0.00  0.00    +0.118 S 
ATOM     30  O   LIG    1       10.477   1.274   0.332  0.00  0.00    -0.137 OA
ATOM     31  O   LIG    1        8.230   2.200   1.001  0.00  0.00    -0.137 OA
ATOM     32  C   LIG    1        8.684   1.646  -1.532  0.00  0.00    +0.242 C 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 9