REMARK  Name = BDB045742
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.383   2.846   1.324  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -0.761   1.857   0.952  0.00  0.00    +0.257 A 
ATOM      3  C   LIG    1       -1.461   0.665   0.409  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -0.717  -0.458  -0.012  0.00  0.00    -0.003 A 
ATOM      5  C   LIG    1       -1.442  -1.555  -0.519  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1       -2.840  -1.534  -0.600  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1       -3.541  -0.410  -0.167  0.00  0.00    +0.118 A 
ATOM      8  C   LIG    1        0.760  -0.431   0.093  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1        1.384   0.722   0.615  0.00  0.00    +0.052 A 
ATOM     10  C   LIG    1        2.772   0.817   0.743  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        3.563  -0.259   0.348  0.00  0.00    +0.119 A 
ATOM     12  C   LIG    1        2.986  -1.413  -0.177  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        1.594  -1.495  -0.299  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1       -2.861   0.697   0.332  0.00  0.00    +0.043 A 
ATOM     15  N   LIG    1        0.607   1.812   1.021  0.00  0.00    -0.322 N 
ATOM     16  H   LIG    1        1.047   2.642   1.401  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   7  17
ATOM     17  S   LIG    1       -5.305  -0.375  -0.293  0.00  0.00    +0.110 S 
ATOM     18  O   LIG    1       -5.841  -0.606   1.030  0.00  0.00    -0.142 OA
ATOM     19  O   LIG    1       -5.691  -1.184  -1.427  0.00  0.00    -0.142 OA
BRANCH  17  20
ATOM     20  O   LIG    1       -5.668   1.154  -0.657  0.00  0.00    -0.250 OA
ATOM     21  H   LIG    1       -6.445   1.413  -0.117  0.00  0.00    +0.245 HD
ENDBRANCH  17  20
ENDBRANCH   7  17
BRANCH  11  22
ATOM     22  S   LIG    1        5.322  -0.132   0.483  0.00  0.00    +0.110 S 
ATOM     23  O   LIG    1        5.659  -0.227   1.884  0.00  0.00    -0.142 OA
ATOM     24  O   LIG    1        5.918  -0.994  -0.514  0.00  0.00    -0.142 OA
BRANCH  22  25
ATOM     25  O   LIG    1        5.657   1.368  -0.009  0.00  0.00    -0.250 OA
ATOM     26  H   LIG    1        6.373   1.304  -0.677  0.00  0.00    +0.245 HD
ENDBRANCH  22  25
ENDBRANCH  11  22
TORSDOF 4