REMARK  Name = BDB039847
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.882   1.583  -1.772  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.099   2.750  -2.603  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.481   0.311  -2.113  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -3.062   1.227   0.730  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1       -2.292   2.026  -0.124  0.00  0.00    +0.148 A 
ATOM      6  C   LIG    1       -1.834   3.260   0.321  0.00  0.00    +0.141 A 
ATOM      7  N   LIG    1       -2.044   3.738   1.567  0.00  0.00    -0.261 NA
ATOM      8  C   LIG    1       -2.757   2.949   2.394  0.00  0.00    +0.112 A 
ATOM      9  C   LIG    1       -3.279   1.718   2.024  0.00  0.00    +0.045 A 
BRANCH   4  10
ATOM     10  N   LIG    1       -3.624   0.001   0.325  0.00  0.00    -0.313 N 
ATOM     11  H   LIG    1       -3.201  -0.409  -0.514  0.00  0.00    +0.152 HD
BRANCH  10  15
ATOM     12  C   LIG    1       -8.186  -0.029   2.351  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1       -7.040  -0.739   1.693  0.00  0.00    -0.049 A 
ATOM     14  C   LIG    1       -5.896  -0.025   1.302  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1       -4.806  -0.666   0.701  0.00  0.00    +0.032 A 
ATOM     16  C   LIG    1       -4.875  -2.054   0.517  0.00  0.00    +0.023 A 
ATOM     17  C   LIG    1       -5.999  -2.779   0.916  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1       -7.077  -2.124   1.508  0.00  0.00    +0.003 A 
ENDBRANCH  10  15
ENDBRANCH   4  10
ENDBRANCH   1   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.235   1.380  -1.740  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1        0.265   2.030  -2.332  0.00  0.00    +0.177 HD
ATOM     21  C   LIG    1        0.410   0.380  -1.002  0.00  0.00    +0.298 C 
ATOM     22  O   LIG    1       -0.201  -0.349  -0.236  0.00  0.00    -0.265 OA
BRANCH  21  23
ATOM     23  C   LIG    1        1.841   0.329  -1.222  0.00  0.00    +0.192 A 
ATOM     24  O   LIG    1        2.568  -0.548  -0.458  0.00  0.00    -0.450 OA
ATOM     25  C   LIG    1        3.873  -0.434  -0.820  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        4.012   0.511  -1.820  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        5.294   0.755  -2.322  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        6.376   0.032  -1.779  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1        6.237  -0.921  -0.747  0.00  0.00    +0.033 A 
ATOM     30  C   LIG    1        4.932  -1.162  -0.272  0.00  0.00    +0.070 A 
ATOM     31  C   LIG    1        2.703   0.999  -2.078  0.00  0.00    +0.063 A 
BRANCH  29  32
ATOM     32  N   LIG    1        7.345  -1.627  -0.252  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        7.173  -2.512   0.899  0.00  0.00    +0.129 C 
ATOM     34  C   LIG    1        8.673  -1.030  -0.393  0.00  0.00    +0.129 C 
ENDBRANCH  29  32
ENDBRANCH  21  23
ENDBRANCH   1  19
TORSDOF 6