REMARK  Name = BDB054845
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.104  -0.540  -0.344  0.00  0.00    +0.114 C 
ENDROOT
BRANCH   1   5
ATOM      2  C   LIG    1       -4.289  -0.036   0.681  0.00  0.00    -0.017 A 
ATOM      3  C   LIG    1       -3.515  -1.036   1.289  0.00  0.00    +0.009 A 
ATOM      4  C   LIG    1       -2.166  -1.198   0.961  0.00  0.00    +0.005 A 
ATOM      5  C   LIG    1       -1.556  -0.358   0.020  0.00  0.00    -0.037 A 
ATOM      6  C   LIG    1       -2.326   0.638  -0.594  0.00  0.00    +0.005 A 
ATOM      7  C   LIG    1       -3.675   0.800  -0.263  0.00  0.00    +0.009 A 
BRANCH   2   9
ATOM      8  C   LIG    1       -6.760  -0.194   0.157  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1       -5.707   0.134   1.037  0.00  0.00    -0.001 A 
ATOM     10  C   LIG    1       -6.037   0.640   2.309  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1       -7.367   0.820   2.695  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -8.396   0.496   1.818  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -8.095  -0.010   0.553  0.00  0.00    +0.019 A 
BRANCH   8  15
ATOM     14  N   LIG    1       -6.346  -1.152  -2.221  0.00  0.00    -0.191 NA
ATOM     15  C   LIG    1       -6.511  -0.728  -1.153  0.00  0.00    +0.100 C 
ENDBRANCH   8  15
ENDBRANCH   2   9
ENDBRANCH   1   5
BRANCH   1  16
ATOM     16  S   LIG    1        0.108  -1.741  -1.683  0.00  0.00    -0.061 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.835  -1.725  -1.846  0.00  0.00    +0.278 A 
ATOM     18  O   LIG    1        2.667  -0.920  -1.111  0.00  0.00    -0.411 OA
ATOM     19  C   LIG    1        3.902  -1.267  -1.593  0.00  0.00    +0.249 A 
ATOM     20  N   LIG    1        3.837  -2.191  -2.529  0.00  0.00    -0.106 NA
ATOM     21  N   LIG    1        2.498  -2.487  -2.692  0.00  0.00    -0.101 NA
BRANCH  19  22
ATOM     22  C   LIG    1        5.061  -0.590  -1.024  0.00  0.00    +0.042 A 
ATOM     23  C   LIG    1        6.346  -0.920  -1.487  0.00  0.00    +0.062 A 
ATOM     24  C   LIG    1        7.430  -0.268  -0.935  0.00  0.00    +0.167 A 
ATOM     25  O   LIG    1        8.732  -0.470  -1.270  0.00  0.00    -0.453 OA
ATOM     26  C   LIG    1        9.389   0.465  -0.389  0.00  0.00    +0.466 C 
ATOM     27  O   LIG    1        8.473   1.200   0.450  0.00  0.00    -0.453 OA
ATOM     28  C   LIG    1        7.283   0.683   0.045  0.00  0.00    +0.166 A 
ATOM     29  C   LIG    1        6.044   1.037   0.529  0.00  0.00    +0.050 A 
ATOM     30  C   LIG    1        4.925   0.393  -0.013  0.00  0.00    +0.017 A 
ENDBRANCH  19  22
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6