REMARK  Name = BDB062621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.329  -1.437   2.576  0.00  0.00    -0.213 N 
ATOM      2  H   LIG    1       -1.157  -2.439   2.476  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   4
ATOM      3  C   LIG    1       -1.803  -1.488   0.180  0.00  0.00    +0.142 A 
ATOM      4  C   LIG    1       -1.948  -0.850   1.424  0.00  0.00    +0.090 A 
ATOM      5  C   LIG    1       -2.629   0.364   1.531  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1       -3.193   0.968   0.399  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -3.053   0.319  -0.838  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -2.366  -0.898  -0.950  0.00  0.00    +0.048 A 
BRANCH   6   9
ATOM      9  C   LIG    1       -3.908   2.239   0.492  0.00  0.00    +0.135 A 
ATOM     10  O   LIG    1       -3.924   2.836   1.723  0.00  0.00    -0.463 OA
ATOM     11  C   LIG    1       -4.623   3.992   1.609  0.00  0.00    +0.196 A 
ATOM     12  C   LIG    1       -5.065   4.159   0.319  0.00  0.00    +0.042 A 
ATOM     13  C   LIG    1       -4.604   3.030  -0.403  0.00  0.00    +0.050 A 
ENDBRANCH   6   9
BRANCH   3  15
ATOM     14  C   LIG    1       -0.735  -3.209  -1.069  0.00  0.00    +0.277 C 
ATOM     15  O   LIG    1       -1.103  -2.668   0.195  0.00  0.00    -0.493 OA
ENDBRANCH   3  15
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  S   LIG    1        0.040  -0.673   3.214  0.00  0.00    +0.072 S 
ATOM     17  O   LIG    1        0.666  -1.629   4.104  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -0.316   0.652   3.673  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1        1.108  -0.492   1.800  0.00  0.00    +0.109 A 
ATOM     20  C   LIG    1        1.924  -1.558   1.418  0.00  0.00    +0.034 A 
ATOM     21  C   LIG    1        2.735  -1.386   0.303  0.00  0.00    -0.023 A 
ATOM     22  C   LIG    1        3.646  -2.411  -0.291  0.00  0.00    +0.056 C 
ATOM     23  C   LIG    1        4.330  -1.615  -1.400  0.00  0.00    +0.118 C 
ATOM     24  N   LIG    1        3.658  -0.311  -1.498  0.00  0.00    -0.271 N 
ATOM     25  C   LIG    1        4.022   0.549  -2.512  0.00  0.00    +0.217 C 
ATOM     26  O   LIG    1        4.898   0.241  -3.328  0.00  0.00    -0.276 OA
ATOM     27  C   LIG    1        3.339   1.879  -2.646  0.00  0.00    +0.109 C 
ATOM     28  C   LIG    1        2.754  -0.189  -0.426  0.00  0.00    +0.040 A 
ATOM     29  C   LIG    1        1.960   0.874  -0.025  0.00  0.00    +0.026 A 
ATOM     30  C   LIG    1        1.137   0.724   1.099  0.00  0.00    +0.030 A 
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 5