REMARK  Name = BDB050792
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.063   0.971   0.167  0.00  0.00    -0.030 A 
ATOM      2  C   LIG    1        2.712  -0.039  -0.772  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1        1.675  -0.948  -0.529  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1        1.532  -1.887  -1.609  0.00  0.00    +0.020 A 
ATOM      5  C   LIG    1        2.423  -1.671  -2.631  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.954  -0.826   0.683  0.00  0.00    +0.129 A 
ATOM      7  C   LIG    1        1.293   0.141   1.627  0.00  0.00    +0.046 A 
ATOM      8  S   LIG    1        3.445  -0.349  -2.311  0.00  0.00    -0.096 S 
ATOM      9  C   LIG    1        2.324   1.031   1.365  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        4.195   1.956  -0.045  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1        5.592   1.356   0.185  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.850   1.246   1.699  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1        6.494   2.047   2.362  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1        5.305   0.141   2.268  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1        4.787  -0.421   1.659  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1        6.516   2.232  -0.469  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1        8.642   1.108   0.034  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        7.664   1.592  -1.021  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  19
ATOM     19  O   LIG    1       -0.056  -1.712   0.998  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -1.319  -1.187   0.556  0.00  0.00    +0.235 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.407  -2.179   0.953  0.00  0.00    +0.100 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.748  -1.783   0.458  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1       -4.651  -2.495  -0.303  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1       -4.671  -3.838  -0.907  0.00  0.00    +0.088 C 
ATOM     25  O   LIG    1       -5.747  -1.705  -0.502  0.00  0.00    -0.440 OA
ATOM     26  C   LIG    1       -5.455  -0.541   0.161  0.00  0.00    +0.228 A 
ATOM     27  N   LIG    1       -4.271  -0.543   0.746  0.00  0.00    -0.214 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -6.466   0.513   0.123  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1       -7.697   0.341  -0.527  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1       -8.646   1.368  -0.546  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -8.375   2.580   0.085  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.158   2.767   0.736  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.210   1.740   0.755  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 11