REMARK  Name = BDB054247
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.335   2.969   1.016  0.00  0.00    -0.176 NA
ATOM      2  C   LIG    1       -0.761   3.053  -0.399  0.00  0.00    +0.111 C 
ATOM      3  C   LIG    1       -1.350   1.732  -0.867  0.00  0.00    +0.039 C 
ATOM      4  C   LIG    1       -2.600   1.358  -0.052  0.00  0.00    +0.074 C 
ATOM      5  C   LIG    1       -2.486   1.836   1.406  0.00  0.00    +0.039 C 
ATOM      6  C   LIG    1       -1.033   1.956   1.843  0.00  0.00    +0.111 C 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        1.292   3.285   1.385  0.00  0.00    +0.061 S 
ATOM      8  O   LIG    1        1.719   4.424   0.598  0.00  0.00    -0.153 OA
ATOM      9  O   LIG    1        1.445   3.270   2.824  0.00  0.00    -0.153 OA
BRANCH   7  13
ATOM     10  C   LIG    1        3.507  -0.389  -0.242  0.00  0.00    -0.015 A 
ATOM     11  C   LIG    1        3.328   0.749  -1.044  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        2.652   1.870  -0.552  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1        2.136   1.851   0.745  0.00  0.00    +0.106 A 
ATOM     14  C   LIG    1        2.330   0.738   1.567  0.00  0.00    +0.029 A 
ATOM     15  C   LIG    1        3.004  -0.380   1.068  0.00  0.00    +0.010 A 
BRANCH  10  20
ATOM     16  C   LIG    1        6.617  -3.348  -2.740  0.00  0.00    +0.172 C 
ATOM     17  N   LIG    1        5.585  -2.853  -1.863  0.00  0.00    -0.274 N 
ATOM     18  N   LIG    1        4.887  -3.718  -1.107  0.00  0.00    -0.179 NA
ATOM     19  C   LIG    1        4.050  -2.932  -0.425  0.00  0.00    +0.142 A 
ATOM     20  C   LIG    1        4.197  -1.562  -0.748  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        5.208  -1.552  -1.688  0.00  0.00    +0.116 A 
ENDBRANCH  10  20
ENDBRANCH   7  13
ENDBRANCH   1   7
BRANCH   4  22
ATOM     22  N   LIG    1       -2.769  -0.105  -0.117  0.00  0.00    -0.326 N 
ATOM     23  H   LIG    1       -2.495  -0.481  -1.022  0.00  0.00    +0.148 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -4.055  -0.594   0.172  0.00  0.00    +0.119 A 
ATOM     25  N   LIG    1       -5.043   0.242   0.549  0.00  0.00    -0.239 NA
ATOM     26  C   LIG    1       -6.255  -0.289   0.846  0.00  0.00    +0.131 A 
ATOM     27  C   LIG    1       -6.539  -1.643   0.791  0.00  0.00    +0.070 A 
ATOM     28  C   LIG    1       -5.515  -2.502   0.410  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1       -4.261  -1.971   0.102  0.00  0.00    +0.045 A 
BRANCH  27  30
ATOM     30  C   LIG    1       -7.840  -2.128   1.120  0.00  0.00    +0.101 C 
ATOM     31  N   LIG    1       -8.899  -2.524   1.384  0.00  0.00    -0.191 NA
ENDBRANCH  27  30
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 6