REMARK  Name = BDB055039
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.472  -0.605   1.168  0.00  0.00    +0.162 A 
ATOM      2  C   LIG    1        2.061   0.570   0.666  0.00  0.00    +0.170 A 
ATOM      3  O   LIG    1        2.879   1.266   1.517  0.00  0.00    -0.478 OA
ATOM      4  C   LIG    1        3.387   2.552   1.119  0.00  0.00    +0.124 C 
ATOM      5  C   LIG    1        3.163   2.925  -0.328  0.00  0.00    +0.020 C 
ATOM      6  C   LIG    1        2.429   2.190  -1.166  0.00  0.00    +0.011 C 
ATOM      7  C   LIG    1        2.716   3.593   2.023  0.00  0.00    +0.060 C 
ATOM      8  C   LIG    1        4.893   2.518   1.403  0.00  0.00    +0.060 C 
ATOM      9  C   LIG    1        1.814   0.979  -0.649  0.00  0.00    +0.020 A 
ATOM     10  C   LIG    1        0.970   0.219  -1.466  0.00  0.00    +0.016 A 
ATOM     11  C   LIG    1        0.361  -0.944  -0.976  0.00  0.00    -0.027 A 
ATOM     12  C   LIG    1        0.630  -1.354   0.340  0.00  0.00    +0.054 A 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        1.166  -2.090   3.011  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        1.769  -0.923   2.470  0.00  0.00    -0.491 OA
ENDBRANCH   1  14
BRANCH  11  15
ATOM     15  C   LIG    1       -0.565  -1.752  -1.848  0.00  0.00    +0.145 C 
BRANCH  15  16
ATOM     16  N   LIG    1       -1.955  -1.896  -1.328  0.00  0.00    -0.168 NA
BRANCH  16  17
ATOM     17  S   LIG    1       -2.910  -0.464  -1.399  0.00  0.00    +0.079 S 
ATOM     18  O   LIG    1       -2.568   0.205  -2.643  0.00  0.00    -0.151 OA
ATOM     19  O   LIG    1       -4.293  -0.781  -1.109  0.00  0.00    -0.151 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.328   0.558  -0.044  0.00  0.00    +0.194 A 
ATOM     21  N   LIG    1       -2.303  -0.065   1.167  0.00  0.00    -0.236 NA
ATOM     22  C   LIG    1       -1.841   0.677   2.195  0.00  0.00    +0.113 A 
ATOM     23  C   LIG    1       -1.413   1.992   2.068  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -1.464   2.595   0.813  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -1.935   1.869  -0.275  0.00  0.00    +0.049 A 
ENDBRANCH  17  20
ENDBRANCH  16  17
BRANCH  16  26
ATOM     26  C   LIG    1       -2.593  -3.188  -1.735  0.00  0.00    +0.074 C 
ATOM     27  C   LIG    1       -3.502  -3.716  -0.629  0.00  0.00    +0.025 C 
ATOM     28  C   LIG    1       -3.292  -3.112  -3.089  0.00  0.00    +0.025 C 
ENDBRANCH  16  26
ENDBRANCH  15  16
ENDBRANCH  11  15
TORSDOF 6