REMARK  Name = BDB029281
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.679  -0.639   0.397  0.00  0.00    +0.252 C 
ATOM      2  C   LIG    1       -0.886  -1.156  -0.802  0.00  0.00    +0.195 C 
ATOM      3  C   LIG    1        0.461  -1.449  -0.163  0.00  0.00    +0.179 C 
ATOM      4  C   LIG    1        0.598  -0.363   0.908  0.00  0.00    +0.187 C 
ATOM      5  O   LIG    1       -0.748   0.058   1.258  0.00  0.00    -0.345 OA
ENDROOT
BRANCH   1  11
ATOM      6  C   LIG    1       -7.104   2.024  -0.961  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1       -6.186   0.922  -0.534  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1       -4.794   1.059  -0.422  0.00  0.00    +0.040 A 
ATOM      9  C   LIG    1       -3.850   2.102  -0.626  0.00  0.00    +0.031 A 
ATOM     10  C   LIG    1       -2.601   1.595  -0.340  0.00  0.00    +0.091 A 
ATOM     11  N   LIG    1       -2.750   0.277   0.029  0.00  0.00    -0.303 N 
ATOM     12  C   LIG    1       -4.081  -0.061  -0.014  0.00  0.00    +0.146 A 
ATOM     13  N   LIG    1       -4.595  -1.266   0.288  0.00  0.00    -0.218 NA
ATOM     14  C   LIG    1       -5.929  -1.290   0.143  0.00  0.00    +0.223 A 
ATOM     15  N   LIG    1       -6.742  -0.285  -0.241  0.00  0.00    -0.240 NA
ENDBRANCH   1  11
BRANCH   2  16
ATOM     16  O   LIG    1       -1.430  -2.334  -1.399  0.00  0.00    -0.385 OA
ATOM     17  H   LIG    1       -1.165  -3.068  -0.805  0.00  0.00    +0.210 HD
ENDBRANCH   2  16
BRANCH   3  18
ATOM     18  O   LIG    1        0.380  -2.749   0.460  0.00  0.00    -0.386 OA
ATOM     19  H   LIG    1        1.278  -2.947   0.790  0.00  0.00    +0.210 HD
ENDBRANCH   3  18
BRANCH   4  20
ATOM     20  C   LIG    1        1.407   0.869   0.460  0.00  0.00    +0.201 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.887   0.580   0.454  0.00  0.00    +0.110 A 
ATOM     22  S   LIG    1        4.017   1.916   0.414  0.00  0.00    -0.074 S 
ATOM     23  C   LIG    1        5.255   0.798   0.418  0.00  0.00    +0.013 A 
ATOM     24  C   LIG    1        6.728   0.891   0.395  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1        7.110  -0.597   0.089  0.00  0.00    +0.011 C 
ATOM     26  C   LIG    1        5.870  -1.480   0.456  0.00  0.00    +0.056 C 
ATOM     27  C   LIG    1        4.782  -0.481   0.451  0.00  0.00    +0.052 A 
ATOM     28  N   LIG    1        3.430  -0.633   0.475  0.00  0.00    -0.246 NA
ENDBRANCH  20  21
BRANCH  20  29
ATOM     29  O   LIG    1        1.026   1.272  -0.862  0.00  0.00    -0.382 OA
ATOM     30  H   LIG    1        1.578   2.040  -1.095  0.00  0.00    +0.210 HD
ENDBRANCH  20  29
ENDBRANCH   4  20
TORSDOF 6