REMARK  Name = BDB047497
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.175   2.110   0.511  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   6
ATOM      2  C   LIG    1       -4.792  -0.521   1.087  0.00  0.00    +0.033 C 
ATOM      3  C   LIG    1       -3.565   0.300   0.749  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -2.466  -0.134   1.501  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1       -1.231   0.491   1.409  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -1.081   1.568   0.532  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1       -2.179   2.010  -0.219  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -2.834  -1.279   2.388  0.00  0.00    +0.036 C 
ATOM      9  C   LIG    1       -3.428   1.380  -0.109  0.00  0.00    +0.008 A 
ATOM     10  C   LIG    1       -4.107  -1.772   1.692  0.00  0.00    +0.013 C 
BRANCH   2  11
ATOM     11  C   LIG    1       -5.748  -0.836  -0.085  0.00  0.00    +0.105 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -7.565  -2.385  -1.005  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -6.671  -2.043   0.182  0.00  0.00    +0.012 C 
ENDBRANCH  11  13
BRANCH  11  14
ATOM     14  C   LIG    1       -6.596   0.382  -0.392  0.00  0.00    +0.308 C 
ATOM     15  O   LIG    1       -6.613   0.993  -1.449  0.00  0.00    -0.251 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -7.394   0.762   0.623  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -7.875   1.540   0.271  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   2  11
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  C   LIG    1        0.442   3.099  -0.483  0.00  0.00    +0.235 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.918   3.494  -0.424  0.00  0.00    +0.100 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.845   2.416  -0.869  0.00  0.00    +0.086 A 
ATOM     21  C   LIG    1        2.974   1.805  -2.098  0.00  0.00    +0.126 A 
ATOM     22  C   LIG    1        2.299   1.924  -3.401  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1        3.975   0.882  -2.004  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1        4.430   0.980  -0.707  0.00  0.00    +0.234 A 
ATOM     25  N   LIG    1        3.786   1.898  -0.007  0.00  0.00    -0.213 NA
BRANCH  24  26
ATOM     26  C   LIG    1        5.498   0.163  -0.200  0.00  0.00    +0.075 A 
ATOM     27  S   LIG    1        6.065   0.298   1.404  0.00  0.00    -0.084 S 
ATOM     28  C   LIG    1        7.245  -0.935   1.185  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        7.207  -1.451  -0.111  0.00  0.00    -0.010 A 
ATOM     30  C   LIG    1        8.119  -2.479  -0.451  0.00  0.00    +0.009 A 
ATOM     31  C   LIG    1        9.031  -2.957   0.495  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        9.050  -2.429   1.778  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        8.161  -1.414   2.142  0.00  0.00    +0.015 A 
ATOM     34  C   LIG    1        6.193  -0.805  -0.895  0.00  0.00    +0.029 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 9