REMARK  Name = BDB035981
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.067   0.352   1.577  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.242   0.210   1.068  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -0.668  -1.013   1.549  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1       -1.926  -1.570   1.288  0.00  0.00    +0.058 A 
ATOM      5  C   LIG    1       -2.818  -0.833   0.477  0.00  0.00    -0.008 A 
ATOM      6  C   LIG    1       -2.389   0.399  -0.029  0.00  0.00    +0.007 A 
ATOM      7  C   LIG    1       -3.118   1.376  -0.882  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1       -1.961   2.321  -1.278  0.00  0.00    +0.109 C 
ATOM      9  C   LIG    1       -1.425   2.010  -2.681  0.00  0.00    +0.056 C 
ATOM     10  C   LIG    1       -2.395   3.786  -1.200  0.00  0.00    +0.056 C 
ATOM     11  O   LIG    1       -0.868   2.136  -0.335  0.00  0.00    -0.485 OA
ATOM     12  O   LIG    1        0.325  -1.563   2.297  0.00  0.00    -0.353 OA
ATOM     13  C   LIG    1       -1.129   0.913   0.260  0.00  0.00    +0.139 A 
ATOM     14  N   LIG    1        1.419  -0.709   2.310  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   5  15
ATOM     15  C   LIG    1       -4.152  -1.366   0.181  0.00  0.00    -0.017 A 
ATOM     16  C   LIG    1       -4.308  -2.494  -0.640  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -5.577  -3.003  -0.923  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -6.709  -2.393  -0.386  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -6.572  -1.275   0.434  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.303  -0.766   0.716  0.00  0.00    +0.008 A 
ENDBRANCH   5  15
BRANCH   1  21
ATOM     21  N   LIG    1        1.874   1.452   1.320  0.00  0.00    -0.196 N 
ATOM     22  H   LIG    1        1.548   2.128   0.631  0.00  0.00    +0.175 HD
BRANCH  21  23
ATOM     23  S   LIG    1        3.534   1.457   1.521  0.00  0.00    +0.081 S 
ATOM     24  O   LIG    1        4.017   2.633   0.819  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        3.793   1.298   2.937  0.00  0.00    -0.150 OA
BRANCH  23  27
ATOM     26  C   LIG    1        4.997  -0.869   1.155  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1        4.102   0.052   0.604  0.00  0.00    +0.191 A 
ATOM     28  C   LIG    1        3.652  -0.134  -0.712  0.00  0.00    +0.150 A 
ATOM     29  C   LIG    1        4.044  -1.262  -1.442  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1        4.932  -2.178  -0.885  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1        5.422  -1.972   0.403  0.00  0.00    +0.048 A 
BRANCH  26  33
ATOM     32  C   LIG    1        5.044  -1.566   3.354  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        5.579  -0.671   2.377  0.00  0.00    -0.493 OA
ENDBRANCH  26  33
BRANCH  28  34
ATOM     34  O   LIG    1        2.773   0.747  -1.291  0.00  0.00    -0.493 OA
ATOM     35  C   LIG    1        3.414   1.509  -2.317  0.00  0.00    +0.277 C 
ENDBRANCH  28  34
ENDBRANCH  23  27
ENDBRANCH  21  23
ENDBRANCH   1  21
TORSDOF 6