REMARK  Name = BDB047950
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.346  -1.849  -0.207  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.235  -0.856  -1.208  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -1.355  -0.024  -1.472  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.226   0.977  -2.462  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -0.043   1.161  -3.178  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        1.044   0.338  -2.930  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.570  -0.216  -0.753  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.639  -1.229   0.215  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.945  -0.661  -1.963  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -1.542  -2.042   0.482  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.664   0.639  -0.990  0.00  0.00    -0.329 N 
ATOM     12  C   LIG    1       -3.850   1.672   0.051  0.00  0.00    +0.119 C 
ATOM     13  C   LIG    1       -5.349   1.702   0.337  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1       -5.972   1.064  -0.901  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1       -4.952   0.000  -1.292  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -5.649   0.934   1.597  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1       -6.207  -0.146   1.690  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -5.243   1.589   2.703  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1       -5.496   0.997   3.444  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        0.772  -2.669   0.147  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        0.648  -3.677   0.066  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        1.630  -2.284   1.560  0.00  0.00    +0.073 S 
ATOM     23  O   LIG    1        0.707  -1.797   2.562  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        2.422  -3.458   1.869  0.00  0.00    -0.150 OA
BRANCH  22  29
ATOM     25  C   LIG    1        3.277   2.832   1.336  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        3.458   1.371   1.007  0.00  0.00    -0.045 A 
ATOM     27  C   LIG    1        2.491   0.391   1.338  0.00  0.00    -0.021 A 
ATOM     28  C   LIG    1        1.227   0.829   2.039  0.00  0.00    +0.046 C 
ATOM     29  C   LIG    1        2.756  -0.972   1.012  0.00  0.00    +0.115 A 
ATOM     30  C   LIG    1        3.937  -1.334   0.293  0.00  0.00    -0.021 A 
ATOM     31  C   LIG    1        4.224  -2.755  -0.138  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1        4.889  -0.334  -0.010  0.00  0.00    -0.045 A 
ATOM     33  C   LIG    1        6.183  -0.636  -0.722  0.00  0.00    +0.044 C 
ATOM     34  C   LIG    1        4.631   0.995   0.342  0.00  0.00    +0.007 A 
ENDBRANCH  22  29
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6