REMARK  Name = BDB046732
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        1.424   0.340  -4.152  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        1.871   1.695  -3.916  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        1.092  -0.128  -5.481  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1  11
ATOM      4  C   LIG    1       -2.533   1.123   0.766  0.00  0.00    +0.275 C 
ATOM      5  C   LIG    1       -2.847  -0.432   0.870  0.00  0.00    +0.275 C 
ATOM      6  C   LIG    1       -1.717  -1.242   1.552  0.00  0.00    +0.096 C 
ATOM      7  O   LIG    1       -2.996  -0.998  -0.457  0.00  0.00    -0.451 OA
ATOM      8  C   LIG    1       -2.025  -0.582  -1.329  0.00  0.00    +0.166 A 
ATOM      9  C   LIG    1       -1.212   0.530  -1.097  0.00  0.00    +0.168 A 
ATOM     10  C   LIG    1       -0.193   0.846  -1.988  0.00  0.00    +0.078 A 
ATOM     11  C   LIG    1        0.019   0.030  -3.104  0.00  0.00    +0.112 A 
ATOM     12  C   LIG    1       -0.831  -1.046  -3.379  0.00  0.00    +0.032 A 
ATOM     13  C   LIG    1       -1.859  -1.348  -2.484  0.00  0.00    +0.051 A 
ATOM     14  O   LIG    1       -1.325   1.341  -0.001  0.00  0.00    -0.451 OA
ATOM     15  C   LIG    1       -3.631   1.928   0.034  0.00  0.00    +0.096 C 
BRANCH   4  17
ATOM     16  C   LIG    1       -1.276   1.589   2.805  0.00  0.00    +0.198 C 
ATOM     17  O   LIG    1       -2.446   1.804   2.037  0.00  0.00    -0.338 OA
ENDBRANCH   4  17
BRANCH   5  18
ATOM     18  O   LIG    1       -3.990  -0.774   1.684  0.00  0.00    -0.338 OA
ATOM     19  C   LIG    1       -5.268  -0.461   1.166  0.00  0.00    +0.198 C 
ENDBRANCH   5  18
ENDBRANCH   1  11
BRANCH   1  20
ATOM     20  N   LIG    1        2.588  -0.739  -3.549  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        2.603  -1.605  -4.087  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  C   LIG    1        2.767  -0.827  -2.136  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1        3.192   0.283  -1.402  0.00  0.00    +0.052 A 
ATOM     24  C   LIG    1        3.187   0.164  -0.028  0.00  0.00    +0.071 A 
ATOM     25  N   LIG    1        3.492   1.107   0.962  0.00  0.00    -0.295 N 
ATOM     26  C   LIG    1        3.284   0.527   2.232  0.00  0.00    +0.330 A 
ATOM     27  N   LIG    1        2.870  -0.802   1.992  0.00  0.00    -0.295 N 
ATOM     28  C   LIG    1        2.519  -1.759   3.000  0.00  0.00    +0.154 C 
ATOM     29  O   LIG    1        3.420   1.066   3.319  0.00  0.00    -0.246 OA
ATOM     30  C   LIG    1        3.881   2.466   0.718  0.00  0.00    +0.154 C 
ATOM     31  C   LIG    1        2.802  -1.017   0.611  0.00  0.00    +0.070 A 
ATOM     32  C   LIG    1        2.416  -2.135  -0.097  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1        2.399  -2.030  -1.492  0.00  0.00    +0.026 A 
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 5