REMARK  Name = BDB006857
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.311   0.831   0.453  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.391   1.770   0.915  0.00  0.00    -0.270 N 
ATOM      3  C   LIG    1        0.948   1.506   1.265  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        1.580   2.686   1.667  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1        2.913   2.703   2.059  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        3.620   1.502   2.048  0.00  0.00    +0.029 A 
ATOM      7  C   LIG    1        2.979   0.316   1.652  0.00  0.00    +0.107 A 
ATOM      8  C   LIG    1        0.650   3.854   1.606  0.00  0.00    +0.056 C 
ATOM      9  C   LIG    1        1.634   0.305   1.258  0.00  0.00    +0.052 A 
ATOM     10  C   LIG    1       -0.657   3.201   1.144  0.00  0.00    +0.118 C 
ATOM     11  O   LIG    1       -1.032  -0.352   0.258  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  12
ATOM     12  S   LIG    1        3.883  -1.211   1.641  0.00  0.00    +0.061 S 
ATOM     13  O   LIG    1        5.289  -0.908   1.821  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        3.198  -2.127   2.527  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  N   LIG    1        3.689  -1.755   0.048  0.00  0.00    -0.177 NA
ATOM     16  C   LIG    1        4.107  -3.161  -0.202  0.00  0.00    +0.109 C 
ATOM     17  C   LIG    1        5.000  -3.104  -1.434  0.00  0.00    +0.018 C 
ATOM     18  C   LIG    1        4.492  -1.883  -2.173  0.00  0.00    +0.018 C 
ATOM     19  C   LIG    1        4.234  -0.905  -1.038  0.00  0.00    +0.109 C 
ENDBRANCH  12  15
ENDBRANCH   7  12
BRANCH   1  20
ATOM     20  C   LIG    1       -2.729   1.398   0.200  0.00  0.00    +0.181 C 
BRANCH  20  27
ATOM     21  C   LIG    1       -3.519  -2.458  -2.143  0.00  0.00    +0.025 C 
ATOM     22  C   LIG    1       -4.264  -1.124  -2.253  0.00  0.00    +0.065 C 
ATOM     23  N   LIG    1       -5.549  -1.257  -1.517  0.00  0.00    -0.311 NA
ATOM     24  H   LIG    1       -5.321  -1.720  -0.632  0.00  0.00    +0.122 HD
ATOM     25  C   LIG    1       -6.047   0.079  -1.155  0.00  0.00    +0.096 C 
ATOM     26  C   LIG    1       -5.063   0.861  -0.247  0.00  0.00    +0.100 C 
ATOM     27  N   LIG    1       -3.664   0.398  -0.351  0.00  0.00    -0.291 NA
ATOM     28  C   LIG    1       -3.368   0.052  -1.754  0.00  0.00    +0.103 C 
ENDBRANCH  20  27
ENDBRANCH   1  20
TORSDOF 4