REMARK  Name = BDB054378
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.201  -0.398  -1.905  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.319  -0.407  -0.407  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1       -2.287   0.347   0.271  0.00  0.00    +0.125 A 
ATOM      4  C   LIG    1       -2.328   0.353   1.665  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1       -1.457  -0.457   2.397  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1       -0.522  -1.255   1.736  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.462  -1.232   0.339  0.00  0.00    +0.021 A 
ENDROOT
BRANCH   3   8
ATOM      8  O   LIG    1       -3.117   1.163  -0.444  0.00  0.00    -0.475 OA
BRANCH   8   9
ATOM      9  C   LIG    1       -4.504   0.751  -0.570  0.00  0.00    +0.200 C 
ATOM     10  C   LIG    1       -5.335   1.258   0.611  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1       -4.710  -0.750  -0.809  0.00  0.00    +0.067 C 
BRANCH   9  12
ATOM     12  C   LIG    1       -5.012   1.490  -1.826  0.00  0.00    +0.348 C 
ATOM     13  O   LIG    1       -6.127   1.355  -2.312  0.00  0.00    -0.247 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -4.095   2.337  -2.361  0.00  0.00    -0.478 OA
ATOM     15  H   LIG    1       -3.272   2.299  -1.824  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   6  16
ATOM     16  S   LIG    1        0.603  -2.299   2.642  0.00  0.00    -0.117 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.669  -1.024   3.412  0.00  0.00    +0.151 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.349  -0.149   2.408  0.00  0.00    +0.149 A 
ATOM     19  N   LIG    1        3.295  -0.680   1.534  0.00  0.00    -0.222 NA
ATOM     20  C   LIG    1        3.722   0.273   0.725  0.00  0.00    +0.128 A 
ATOM     21  S   LIG    1        2.968   1.777   1.092  0.00  0.00    +0.034 S 
ATOM     22  N   LIG    1        2.064   1.155   2.344  0.00  0.00    -0.193 NA
BRANCH  20  23
ATOM     23  C   LIG    1        4.703   0.090  -0.357  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1        5.184  -1.207  -0.618  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        6.116  -1.447  -1.634  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        6.581  -0.388  -2.406  0.00  0.00    +0.041 A 
ATOM     27 CL   LIG    1        7.725  -0.675  -3.657  0.00  0.00    -0.084 Cl
ATOM     28  C   LIG    1        6.122   0.905  -2.169  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        5.190   1.142  -1.151  0.00  0.00    +0.012 A 
ENDBRANCH  20  23
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   6  16
TORSDOF 8