REMARK  Name = BDB047947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.111   0.006  -2.092  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.205  -1.177  -1.314  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -1.274  -1.296  -0.382  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.365  -2.478   0.388  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -0.443  -3.516   0.269  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.599  -3.402  -0.635  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.230  -0.246  -0.246  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.102   0.897  -1.046  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.713  -2.253  -1.417  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -1.059   1.020  -1.958  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.253  -0.350   0.716  0.00  0.00    -0.329 N 
ATOM     12  C   LIG    1       -4.626   0.046   0.340  0.00  0.00    +0.119 C 
ATOM     13  C   LIG    1       -5.121   0.952   1.472  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1       -4.245   0.535   2.651  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1       -2.894   0.278   1.996  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -4.989   2.405   1.084  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1       -5.106   2.872  -0.037  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -4.806   3.231   2.132  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1       -4.789   4.126   1.731  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        0.969   0.224  -3.010  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        1.407  -0.592  -3.433  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.122   1.409  -2.642  0.00  0.00    +0.076 S 
ATOM     23  O   LIG    1        3.197   1.271  -3.603  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        1.450   2.686  -2.493  0.00  0.00    -0.150 OA
BRANCH  22  26
ATOM     25  C   LIG    1        3.574  -0.177  -0.910  0.00  0.00    +0.147 A 
ATOM     26  C   LIG    1        2.731   0.926  -1.048  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1        2.386   1.692   0.073  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        2.860   1.330   1.335  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        3.668   0.198   1.491  0.00  0.00    -0.047 A 
ATOM     30  C   LIG    1        4.185  -0.184   2.847  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1        4.027  -0.548   0.360  0.00  0.00    +0.051 A 
BRANCH  25  33
ATOM     32  C   LIG    1        5.268  -0.872  -2.317  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        3.879  -0.965  -1.988  0.00  0.00    -0.493 OA
ENDBRANCH  25  33
ENDBRANCH  22  26
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 7