REMARK  Name = BDB047166
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.236   1.851   0.952  0.00  0.00    +0.034 A 
ATOM      2  C   LIG    1       -1.370   1.026   0.981  0.00  0.00    +0.027 A 
ATOM      3  C   LIG    1       -2.644   1.549   1.260  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -2.774   2.921   1.500  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -1.651   3.746   1.475  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -0.388   3.214   1.204  0.00  0.00    +0.023 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        2.257   1.807   0.636  0.00  0.00    +0.257 C 
ATOM      8  N   LIG    1        0.994   1.235   0.641  0.00  0.00    -0.281 N 
ATOM      9  H   LIG    1        0.949   0.242   0.455  0.00  0.00    +0.155 HD
ATOM     10  O   LIG    1        2.507   2.946   1.015  0.00  0.00    -0.269 OA
BRANCH   7  13
ATOM     11  C   LIG    1        2.232  -0.280  -1.867  0.00  0.00    +0.067 C 
ATOM     12  C   LIG    1        3.303  -0.015  -0.868  0.00  0.00    +0.058 A 
ATOM     13  C   LIG    1        3.293   0.899   0.172  0.00  0.00    +0.097 A 
ATOM     14  S   LIG    1        4.819   0.896   0.951  0.00  0.00    -0.062 S 
ATOM     15  C   LIG    1        5.369  -0.360  -0.089  0.00  0.00    +0.109 A 
ATOM     16  N   LIG    1        4.476  -0.746  -0.982  0.00  0.00    -0.243 NA
BRANCH  15  17
ATOM     17  C   LIG    1        6.723  -0.946   0.025  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        7.688  -0.502   0.945  0.00  0.00    +0.010 A 
ATOM     19  C   LIG    1        8.954  -1.097   1.006  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        9.278  -2.145   0.148  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        8.339  -2.600  -0.772  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1        7.075  -2.004  -0.832  0.00  0.00    +0.010 A 
ENDBRANCH  15  17
ENDBRANCH   7  13
ENDBRANCH   1   8
BRANCH   3  23
ATOM     23  C   LIG    1       -3.855   0.645   1.287  0.00  0.00    +0.093 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.403   0.230  -0.076  0.00  0.00    +0.074 A 
ATOM     25  C   LIG    1       -5.652  -0.578  -0.114  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1       -6.143  -0.941  -1.366  0.00  0.00    +0.050 A 
ATOM     27  C   LIG    1       -7.314  -1.700  -1.480  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1       -7.996  -2.099  -0.332  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -7.508  -1.743   0.924  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -5.413  -0.524  -2.572  0.00  0.00    +0.272 A 
ATOM     31  O   LIG    1       -5.811  -0.817  -3.694  0.00  0.00    -0.266 OA
ATOM     32  N   LIG    1       -4.267   0.202  -2.362  0.00  0.00    -0.242 N 
ATOM     33  H   LIG    1       -3.753   0.510  -3.181  0.00  0.00    +0.192 HD
ATOM     34  C   LIG    1       -6.338  -0.985   1.038  0.00  0.00    +0.010 A 
ATOM     35  N   LIG    1       -3.766   0.577  -1.156  0.00  0.00    -0.175 NA
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 5