REMARK  Name = BDB016545
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.379   1.715  -1.256  0.00  0.00    -0.221 N 
ATOM      2  C   LIG    1       -0.331   1.939  -0.374  0.00  0.00    +0.275 A 
ATOM      3  O   LIG    1       -0.054   3.037   0.105  0.00  0.00    -0.266 OA
ATOM      4  C   LIG    1        0.487   0.768  -0.013  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1        0.177  -0.481  -0.545  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        0.960  -1.592  -0.202  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        2.047  -1.446   0.666  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        2.355  -0.187   1.185  0.00  0.00    +0.106 A 
ATOM      9  C   LIG    1       -0.989  -0.554  -1.455  0.00  0.00    +0.074 A 
ATOM     10  C   LIG    1        1.569   0.922   0.865  0.00  0.00    +0.042 A 
ATOM     11  N   LIG    1       -1.696   0.486  -1.780  0.00  0.00    -0.172 NA
ENDROOT
BRANCH   8  12
ATOM     12  S   LIG    1        3.713   0.009   2.313  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        3.282   0.941   3.332  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        4.205  -1.308   2.655  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  N   LIG    1        4.877   0.806   1.399  0.00  0.00    -0.184 NA
ATOM     16  H   LIG    1        4.914   1.809   1.579  0.00  0.00    +0.149 HD
BRANCH  15  17
ATOM     17  C   LIG    1        5.307   0.314   0.082  0.00  0.00    +0.037 C 
ATOM     18  C   LIG    1        4.607   0.785  -1.171  0.00  0.00    +0.025 C 
ATOM     19  C   LIG    1        5.971   1.310  -0.846  0.00  0.00    +0.025 C 
ATOM     20  C   LIG    1        5.897  -1.076   0.092  0.00  0.00    +0.029 C 
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   8  12
BRANCH   1  21
ATOM     21  C   LIG    1       -2.285   2.811  -1.588  0.00  0.00    +0.224 C 
BRANCH  21  26
ATOM     22  C   LIG    1       -5.455   3.405   2.371  0.00  0.00    +0.069 C 
ATOM     23  C   LIG    1       -4.792   3.104   1.084  0.00  0.00    +0.081 A 
ATOM     24  N   LIG    1       -5.473   2.504   0.099  0.00  0.00    -0.083 NA
ATOM     25  O   LIG    1       -4.576   2.363  -0.946  0.00  0.00    -0.358 OA
ATOM     26  C   LIG    1       -3.372   2.879  -0.582  0.00  0.00    +0.159 A 
ATOM     27  C   LIG    1       -3.459   3.366   0.700  0.00  0.00    +0.072 A 
ENDBRANCH  21  26
ENDBRANCH   1  21
BRANCH   9  28
ATOM     28  C   LIG    1       -1.423  -1.891  -2.044  0.00  0.00    +0.093 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -2.170  -2.761  -1.060  0.00  0.00    -0.042 A 
ATOM     30  C   LIG    1       -1.816  -4.108  -0.892  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -2.511  -4.917   0.009  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -3.574  -4.393   0.741  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -3.949  -3.063   0.568  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -3.256  -2.252  -0.332  0.00  0.00    +0.004 A 
ENDBRANCH  28  29
ENDBRANCH   9  28
TORSDOF 7