REMARK  Name = BDB046668
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.994  -1.038   0.694  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -0.556  -1.496  -0.550  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        0.762  -1.292  -0.963  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        1.672  -0.630  -0.131  0.00  0.00    -0.043 A 
ATOM      5  C   LIG    1        1.230  -0.179   1.118  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -0.092  -0.386   1.530  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -2.312  -1.285   0.952  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -2.907  -0.753   2.139  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -3.271   0.726   1.997  0.00  0.00    +0.100 C 
BRANCH   9  12
ATOM     10  C   LIG    1       -3.209   1.287  -1.329  0.00  0.00    +0.088 C 
ATOM     11  C   LIG    1       -4.296   1.182  -0.342  0.00  0.00    +0.126 A 
ATOM     12  C   LIG    1       -4.365   0.951   1.014  0.00  0.00    +0.086 A 
ATOM     13  N   LIG    1       -5.683   0.952   1.413  0.00  0.00    -0.213 NA
ATOM     14  C   LIG    1       -6.374   1.173   0.306  0.00  0.00    +0.234 A 
ATOM     15  O   LIG    1       -5.572   1.323  -0.805  0.00  0.00    -0.440 OA
BRANCH  14  16
ATOM     16  C   LIG    1       -7.808   1.254   0.239  0.00  0.00    +0.074 A 
ATOM     17  S   LIG    1       -8.800   1.087   1.627  0.00  0.00    -0.092 S 
ATOM     18  C   LIG    1      -10.232   1.300   0.716  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -9.969   1.495  -0.621  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -8.570   1.468  -0.896  0.00  0.00    +0.021 A 
ENDBRANCH  14  16
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        3.098  -0.404  -0.588  0.00  0.00    +0.094 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.183  -1.415  -0.115  0.00  0.00    +0.207 C 
ATOM     23  C   LIG    1        3.621  -2.852  -0.080  0.00  0.00    +0.068 C 
BRANCH  22  24
ATOM     24  C   LIG    1        4.699  -1.115   1.305  0.00  0.00    +0.349 C 
ATOM     25  O   LIG    1        4.313  -0.234   2.058  0.00  0.00    -0.246 OA
BRANCH  24  26
ATOM     26  O   LIG    1        5.697  -1.933   1.703  0.00  0.00    -0.478 OA
ATOM     27  H   LIG    1        5.943  -1.609   2.594  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  22  24
BRANCH  22  28
ATOM     28  O   LIG    1        5.238  -1.497  -1.094  0.00  0.00    -0.474 OA
BRANCH  28  29
ATOM     29  C   LIG    1        6.017  -0.432  -1.439  0.00  0.00    +0.122 A 
ATOM     30  C   LIG    1        6.129   0.785  -0.770  0.00  0.00    +0.046 A 
ATOM     31  C   LIG    1        6.977   1.784  -1.263  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        7.721   1.571  -2.423  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        7.626   0.353  -3.089  0.00  0.00    +0.004 A 
ATOM     34  C   LIG    1        6.779  -0.642  -2.594  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 11