REMARK  Name = BDB054011
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.780  -1.168  -1.662  0.00  0.00    +0.066 A 
ATOM      2  N   LIG    1       -2.497  -0.062  -2.077  0.00  0.00    -0.256 N 
ATOM      3  N   LIG    1       -3.834  -0.256  -2.034  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -3.965  -1.508  -1.607  0.00  0.00    +0.235 A 
ATOM      5  C   LIG    1       -2.728  -2.122  -1.346  0.00  0.00    +0.096 A 
ENDROOT
BRANCH   1   7
ATOM      6  C   LIG    1        0.276  -1.602  -0.526  0.00  0.00    +0.071 C 
ATOM      7  C   LIG    1       -0.366  -1.144  -1.610  0.00  0.00    +0.032 C 
BRANCH   6  10
ATOM      8  N   LIG    1        2.248  -1.735   0.822  0.00  0.00    -0.186 N 
ATOM      9  H   LIG    1        1.645  -1.903   1.621  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        1.750  -1.489  -0.456  0.00  0.00    +0.256 C 
ATOM     11  O   LIG    1        2.441  -1.151  -1.401  0.00  0.00    -0.269 OA
BRANCH   8  12
ATOM     12  S   LIG    1        3.856  -1.771   1.214  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        3.877  -1.921   2.655  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        4.514  -2.742   0.369  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        4.454  -0.125   0.819  0.00  0.00    +0.189 C 
BRANCH  15  16
ATOM     16  C   LIG    1        3.644   0.979   1.490  0.00  0.00    +0.024 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.105   2.386   1.099  0.00  0.00    +0.001 C 
BRANCH  17  19
ATOM     18  C   LIG    1        5.859   2.639   2.935  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1        5.554   2.731   1.448  0.00  0.00    -0.003 C 
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   6  10
ENDBRANCH   1   7
BRANCH   2  20
ATOM     20  C   LIG    1       -1.998   1.257  -2.472  0.00  0.00    +0.180 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.431   2.025  -1.296  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -0.122   2.535  -1.275  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        0.965   2.339  -2.602  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        0.359   3.229  -0.161  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -0.464   3.428   0.942  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1        0.139   4.266   2.317  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -1.771   2.953   0.938  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -2.253   2.263  -0.176  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   2  20
BRANCH   4  29
ATOM     29  O   LIG    1       -5.237  -1.936  -1.484  0.00  0.00    -0.473 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -5.398  -3.331  -1.230  0.00  0.00    +0.169 C 
ATOM     31  C   LIG    1       -6.732  -3.742  -1.849  0.00  0.00    +0.051 C 
ATOM     32  C   LIG    1       -5.420  -3.589   0.275  0.00  0.00    +0.051 C 
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 11