REMARK  Name = BDB041457
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.053  -0.046   1.685  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.366  -1.364   1.904  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -0.245  -2.144   1.688  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.710   0.894   1.530  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -3.410   1.460   0.799  0.00  0.00    -0.020 A 
ATOM      6  C   LIG    1       -4.309   0.568   1.419  0.00  0.00    -0.019 A 
ATOM      7  C   LIG    1       -3.795  -0.522   2.147  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1       -2.418  -0.734   2.255  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.528   0.144   1.631  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1       -2.027   1.237   0.912  0.00  0.00    +0.021 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -3.488   3.864   0.243  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1       -3.877   2.605   0.006  0.00  0.00    +0.000 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1       -5.811   0.739   1.330  0.00  0.00    +0.179 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -6.377  -0.035   0.232  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1       -6.595   0.542  -0.969  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1       -7.139  -0.435  -1.698  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1       -7.291  -1.628  -0.970  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1       -6.800  -1.337   0.281  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1        1.961  -1.847   1.909  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1        1.943  -3.295   1.845  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.624  -1.178   3.009  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        2.620  -1.248   0.375  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1        2.014  -1.588  -0.838  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        2.582  -1.092  -2.013  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        3.729  -0.284  -1.976  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        4.347   0.064  -0.766  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1        3.766  -0.437   0.412  0.00  0.00    +0.036 A 
BRANCH  26  28
ATOM     28  C   LIG    1        5.597   0.959  -0.693  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1        5.277   2.230   0.124  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1        6.747   0.190  -0.007  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1        6.116   1.420  -2.073  0.00  0.00    +0.015 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1        0.882  -2.357  -0.796  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1        0.420  -2.905  -2.025  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8