REMARK  Name = BDB046339
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        6.640   2.703   2.390  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        6.110   1.919   1.611  0.00  0.00    +0.257 A 
ATOM      3  C   LIG    1        6.873   0.856   0.919  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        6.204  -0.001   0.028  0.00  0.00    -0.008 A 
ATOM      5  C   LIG    1        6.953  -1.014  -0.590  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        8.323  -1.155  -0.335  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        8.968  -0.288   0.543  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        4.754   0.191  -0.215  0.00  0.00    -0.018 A 
ATOM      9  C   LIG    1        4.034  -0.694  -1.202  0.00  0.00    +0.054 C 
ATOM     10  C   LIG    1        2.621  -0.208  -1.536  0.00  0.00    +0.114 C 
ATOM     11  N   LIG    1        1.897   0.286  -0.341  0.00  0.00    -0.175 NA
ATOM     12  C   LIG    1        2.608   1.413   0.312  0.00  0.00    +0.162 C 
ATOM     13  C   LIG    1        4.095   1.159   0.456  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1        8.244   0.719   1.175  0.00  0.00    +0.014 A 
ATOM     15  N   LIG    1        4.767   1.984   1.332  0.00  0.00    -0.324 N 
ATOM     16  H   LIG    1        4.267   2.704   1.842  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  11  17
ATOM     17  S   LIG    1        1.193  -0.842   0.704  0.00  0.00    +0.033 S 
ATOM     18  O   LIG    1        2.174  -1.867   0.986  0.00  0.00    -0.158 OA
ATOM     19  O   LIG    1        0.555  -0.114   1.781  0.00  0.00    -0.158 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -0.106  -1.574  -0.286  0.00  0.00    +0.200 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.108  -0.529  -0.760  0.00  0.00    +0.108 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -2.129  -1.087  -1.674  0.00  0.00    -0.301 NA
ATOM     23  C   LIG    1       -2.875  -0.021  -2.366  0.00  0.00    +0.086 C 
ATOM     24  C   LIG    1       -3.854   0.739  -1.468  0.00  0.00    +0.034 C 
ATOM     25  C   LIG    1       -4.837  -0.227  -0.783  0.00  0.00    +0.059 C 
ATOM     26  C   LIG    1       -4.059  -1.346  -0.068  0.00  0.00    +0.034 C 
ATOM     27  C   LIG    1       -3.068  -2.016  -1.026  0.00  0.00    +0.086 C 
BRANCH  25  28
ATOM     28  N   LIG    1       -5.807   0.518   0.031  0.00  0.00    -0.299 NA
ATOM     29  C   LIG    1       -5.299   1.181   1.229  0.00  0.00    +0.085 C 
ATOM     30  C   LIG    1       -6.573   1.630   1.933  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -7.661   0.684   1.435  0.00  0.00    +0.017 C 
ATOM     32  C   LIG    1       -6.955  -0.267   0.480  0.00  0.00    +0.085 C 
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  11  17
TORSDOF 5