REMARK  Name = BDB046661
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.710  -0.991  -0.766  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.143  -1.974  -0.268  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        1.468  -1.660   0.054  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        1.961  -0.361  -0.125  0.00  0.00    -0.043 A 
ATOM      5  C   LIG    1        1.097   0.623  -0.620  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -0.225   0.306  -0.939  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -2.019  -1.161  -1.122  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -2.597  -2.447  -0.895  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -4.066  -2.424  -1.319  0.00  0.00    +0.100 C 
BRANCH   9  12
ATOM     10  C   LIG    1       -4.995  -2.886   1.902  0.00  0.00    +0.088 C 
ATOM     11  C   LIG    1       -5.293  -1.849   0.899  0.00  0.00    +0.126 A 
ATOM     12  C   LIG    1       -4.933  -1.621  -0.411  0.00  0.00    +0.086 A 
ATOM     13  N   LIG    1       -5.545  -0.470  -0.855  0.00  0.00    -0.213 NA
ATOM     14  C   LIG    1       -6.226  -0.019   0.187  0.00  0.00    +0.234 A 
ATOM     15  O   LIG    1       -6.111  -0.831   1.293  0.00  0.00    -0.440 OA
BRANCH  14  16
ATOM     16  C   LIG    1       -7.005   1.188   0.155  0.00  0.00    +0.074 A 
ATOM     17  S   LIG    1       -7.891   1.731   1.517  0.00  0.00    -0.092 S 
ATOM     18  C   LIG    1       -8.468   3.107   0.680  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -7.999   3.159  -0.613  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -7.154   2.051  -0.915  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        3.397  -0.024   0.214  0.00  0.00    +0.094 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.428  -0.194  -0.933  0.00  0.00    +0.207 C 
ATOM     23  C   LIG    1        4.107   0.670  -2.160  0.00  0.00    +0.068 C 
BRANCH  22  24
ATOM     24  C   LIG    1        4.472  -1.665  -1.368  0.00  0.00    +0.349 C 
ATOM     25  O   LIG    1        4.269  -2.112  -2.488  0.00  0.00    -0.246 OA
BRANCH  24  26
ATOM     26  O   LIG    1        4.800  -2.522  -0.372  0.00  0.00    -0.478 OA
ATOM     27  H   LIG    1        4.862  -3.387  -0.830  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  22  24
BRANCH  22  28
ATOM     28  O   LIG    1        5.809   0.026  -0.522  0.00  0.00    -0.474 OA
BRANCH  28  29
ATOM     29  C   LIG    1        6.051   1.137   0.232  0.00  0.00    +0.122 A 
ATOM     30  C   LIG    1        6.202   0.986   1.610  0.00  0.00    +0.046 A 
ATOM     31  C   LIG    1        6.493   2.096   2.402  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        6.658   3.349   1.811  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        6.548   3.488   0.427  0.00  0.00    +0.004 A 
ATOM     34  C   LIG    1        6.257   2.378  -0.366  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 11