REMARK  Name = BDB062622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.527  -2.377   0.524  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        1.266  -1.998   1.708  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        0.190  -3.760   0.261  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1  10
ATOM      4  C   LIG    1       -6.535   2.058   0.437  0.00  0.00    +0.109 C 
ATOM      5  C   LIG    1       -5.132   1.667   0.836  0.00  0.00    +0.217 C 
ATOM      6  N   LIG    1       -4.614   0.567   0.174  0.00  0.00    -0.271 N 
ATOM      7  C   LIG    1       -3.349  -0.006   0.395  0.00  0.00    +0.040 A 
ATOM      8  C   LIG    1       -3.156  -1.090  -0.464  0.00  0.00    -0.023 A 
ATOM      9  C   LIG    1       -1.981  -1.827  -0.445  0.00  0.00    +0.034 A 
ATOM     10  C   LIG    1       -0.987  -1.450   0.464  0.00  0.00    +0.109 A 
ATOM     11  C   LIG    1       -1.179  -0.372   1.345  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -4.337  -1.299  -1.355  0.00  0.00    +0.056 C 
ATOM     13  C   LIG    1       -2.369   0.362   1.305  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -5.309  -0.222  -0.858  0.00  0.00    +0.118 C 
ATOM     15  O   LIG    1       -4.538   2.324   1.689  0.00  0.00    -0.276 OA
ENDBRANCH   1  10
BRANCH   1  16
ATOM     16  N   LIG    1        1.348  -1.830  -0.854  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1        1.794  -2.617  -1.326  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  C   LIG    1        2.100  -0.628  -0.745  0.00  0.00    +0.049 A 
ATOM     19  C   LIG    1        3.459  -0.691  -0.423  0.00  0.00    +0.039 A 
ATOM     20  C   LIG    1        4.218   0.483  -0.268  0.00  0.00    +0.054 A 
ATOM     21  C   LIG    1        3.561   1.710  -0.433  0.00  0.00    +0.134 A 
ATOM     22  F   LIG    1        4.225   2.869  -0.303  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1        2.202   1.776  -0.744  0.00  0.00    +0.041 A 
ATOM     24  C   LIG    1        1.468   0.603  -0.898  0.00  0.00    +0.027 A 
BRANCH  20  25
ATOM     25  C   LIG    1        5.640   0.418   0.059  0.00  0.00    +0.138 A 
ATOM     26  O   LIG    1        6.208  -0.828   0.039  0.00  0.00    -0.463 OA
ATOM     27  C   LIG    1        7.518  -0.685   0.365  0.00  0.00    +0.196 A 
ATOM     28  C   LIG    1        7.814   0.636   0.594  0.00  0.00    +0.042 A 
ATOM     29  C   LIG    1        6.606   1.348   0.396  0.00  0.00    +0.050 A 
ENDBRANCH  20  25
ENDBRANCH  16  18
ENDBRANCH   1  16
TORSDOF 4