REMARK  Name = BDB054926
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.291   2.072  -0.718  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1       -0.592   1.054  -1.022  0.00  0.00    +0.097 A 
ATOM      3  S   LIG    1        0.261  -0.325  -1.557  0.00  0.00    -0.062 S 
ATOM      4  C   LIG    1        1.754   0.490  -1.293  0.00  0.00    +0.109 A 
ATOM      5  N   LIG    1        1.629   1.722  -0.838  0.00  0.00    -0.243 NA
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -2.034   1.042  -0.993  0.00  0.00    +0.255 C 
ATOM      7  N   LIG    1       -2.625   1.003   0.260  0.00  0.00    -0.293 N 
ATOM      8  C   LIG    1       -4.072   1.033   0.432  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1       -4.693  -0.362   0.259  0.00  0.00    +0.029 C 
ATOM     10  C   LIG    1       -4.132  -1.444   1.230  0.00  0.00    -0.033 C 
ATOM     11  C   LIG    1       -3.622  -0.847   2.579  0.00  0.00    +0.014 C 
ATOM     12  C   LIG    1       -3.129   0.623   2.536  0.00  0.00    -0.014 C 
ATOM     13  C   LIG    1       -2.778   1.109   3.940  0.00  0.00    +0.013 C 
ATOM     14  C   LIG    1       -3.007  -2.247   0.540  0.00  0.00    +0.011 C 
ATOM     15  C   LIG    1       -5.256  -2.460   1.535  0.00  0.00    +0.011 C 
ATOM     16  C   LIG    1       -4.224   1.476   1.883  0.00  0.00    +0.030 C 
ATOM     17  C   LIG    1       -1.964   0.832   1.551  0.00  0.00    +0.115 C 
ATOM     18  O   LIG    1       -2.711   1.071  -2.020  0.00  0.00    -0.269 OA
ENDBRANCH   2   6
BRANCH   4  19
ATOM     19  C   LIG    1        3.059  -0.158  -1.532  0.00  0.00    +0.009 A 
ATOM     20  C   LIG    1        4.213   0.436  -0.998  0.00  0.00    +0.045 A 
ATOM     21  C   LIG    1        5.476  -0.141  -1.207  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1        5.620  -1.319  -1.940  0.00  0.00    +0.118 A 
ATOM     23  C   LIG    1        4.479  -1.908  -2.496  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1        3.216  -1.330  -2.293  0.00  0.00    +0.012 A 
BRANCH  22  25
ATOM     25  S   LIG    1        7.202  -2.093  -2.122  0.00  0.00    -0.004 S 
ATOM     26  O   LIG    1        7.902  -1.915  -0.866  0.00  0.00    -0.170 OA
ATOM     27  O   LIG    1        7.743  -1.632  -3.383  0.00  0.00    -0.170 OA
ATOM     28  C   LIG    1        6.904  -3.834  -2.264  0.00  0.00    +0.200 C 
ENDBRANCH  22  25
BRANCH  21  29
ATOM     29  N   LIG    1        6.618   0.577  -0.672  0.00  0.00    +0.058 N 
ATOM     30  O   LIG    1        7.424   1.035  -1.491  0.00  0.00    -0.126 OA
ATOM     31  O   LIG    1        6.651   0.737   0.555  0.00  0.00    -0.126 OA
ENDBRANCH  21  29
ENDBRANCH   4  19
BRANCH   1  33
ATOM     32  C   LIG    1        0.009   4.436  -1.480  0.00  0.00    +0.010 C 
ATOM     33  C   LIG    1       -0.036   3.471  -0.305  0.00  0.00    +0.053 C 
ENDBRANCH   1  33
TORSDOF 5