REMARK  Name = BDB041496
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.222  -1.314   0.311  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.246  -1.813  -0.997  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1        1.022  -1.610  -1.619  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.795  -1.183   0.973  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        2.765   0.547   2.391  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1        3.980   0.035   1.899  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        3.958  -0.961   0.902  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        2.749  -1.424   0.381  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.543  -0.899   0.857  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1        1.556   0.076   1.868  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1        1.663   1.983   3.952  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        2.868   1.506   3.364  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.315   0.533   2.414  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.070   1.226   1.375  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        7.301   0.784   1.027  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.677   1.623   0.059  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.711   2.614  -0.199  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        5.685   2.340   0.677  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.125  -2.222  -1.863  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -0.693  -2.314  -3.245  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.708  -3.371  -1.206  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.163  -0.805  -1.740  0.00  0.00    +0.192 A 
ATOM     23  C   LIG    1       -3.477  -0.903  -1.315  0.00  0.00    +0.155 A 
ATOM     24  O   LIG    1       -4.147  -2.057  -1.003  0.00  0.00    -0.484 OA
ATOM     25  C   LIG    1       -5.374  -1.633  -0.351  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1       -5.635  -0.161  -0.733  0.00  0.00    +0.086 C 
ATOM     27  C   LIG    1       -5.189  -1.808   1.162  0.00  0.00    +0.056 C 
ATOM     28  C   LIG    1       -6.501  -2.541  -0.846  0.00  0.00    +0.056 C 
ATOM     29  C   LIG    1       -4.275   0.229  -1.180  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -3.794   1.493  -1.475  0.00  0.00    +0.011 A 
ATOM     31  C   LIG    1       -2.474   1.610  -1.914  0.00  0.00    +0.048 A 
ATOM     32  C   LIG    1       -1.667   0.466  -2.067  0.00  0.00    +0.150 A 
BRANCH  32  33
ATOM     33  O   LIG    1       -0.361   0.627  -2.463  0.00  0.00    -0.493 OA
ATOM     34  C   LIG    1       -0.289   1.014  -3.838  0.00  0.00    +0.277 C 
ENDBRANCH  32  33
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7