REMARK  Name = BDB035944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.878  -1.172  -0.803  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.404  -0.621  -0.587  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.825  -1.184   0.603  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.057  -0.919   1.213  0.00  0.00    +0.059 A 
ATOM      5  C   LIG    1        2.921  -0.008   0.568  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1        2.514   0.567  -0.637  0.00  0.00    +0.007 A 
ATOM      7  C   LIG    1        3.192   1.574  -1.493  0.00  0.00    +0.080 C 
ATOM      8  C   LIG    1        2.343   1.443  -2.757  0.00  0.00    +0.234 C 
ATOM      9  O   LIG    1        1.036   0.938  -2.396  0.00  0.00    -0.491 OA
ATOM     10  O   LIG    1       -0.147  -2.014   1.067  0.00  0.00    -0.353 OA
ATOM     11  C   LIG    1        1.278   0.267  -1.206  0.00  0.00    +0.139 A 
ATOM     12  N   LIG    1       -1.219  -2.004   0.187  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   5  13
ATOM     13  C   LIG    1        4.207   0.338   1.173  0.00  0.00    +0.020 A 
ATOM     14  S   LIG    1        5.404  -0.871   1.376  0.00  0.00    -0.093 S 
ATOM     15  C   LIG    1        6.510   0.237   2.067  0.00  0.00    -0.013 A 
ATOM     16  C   LIG    1        7.856  -0.232   2.501  0.00  0.00    +0.051 C 
ATOM     17  C   LIG    1        5.978   1.507   2.139  0.00  0.00    +0.011 A 
ATOM     18  C   LIG    1        4.651   1.565   1.621  0.00  0.00    +0.016 A 
ENDBRANCH   5  13
BRANCH   1  19
ATOM     19  N   LIG    1       -1.673  -0.866  -1.898  0.00  0.00    -0.196 N 
ATOM     20  H   LIG    1       -1.386  -0.099  -2.502  0.00  0.00    +0.175 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -3.293  -1.260  -2.025  0.00  0.00    +0.081 S 
ATOM     22  O   LIG    1       -3.378  -2.705  -2.033  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.801  -0.495  -3.150  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -3.772   0.752  -0.222  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -4.039  -0.581  -0.570  0.00  0.00    +0.191 A 
ATOM     26  C   LIG    1       -4.897  -1.337   0.233  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -5.465  -0.769   1.382  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -5.155   0.538   1.750  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -4.305   1.298   0.951  0.00  0.00    +0.048 A 
BRANCH  24  31
ATOM     30  C   LIG    1       -3.677   2.542  -1.675  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -2.939   1.530  -0.985  0.00  0.00    -0.493 OA
ENDBRANCH  24  31
BRANCH  26  32
ATOM     32  O   LIG    1       -5.308  -2.590  -0.126  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1       -4.699  -3.589   0.696  0.00  0.00    +0.277 C 
ENDBRANCH  26  32
ENDBRANCH  21  25
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6