REMARK  Name = BDB039268
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.577   0.212  -0.962  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1        4.841   2.725   0.877  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1        4.170   1.417   0.557  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1        4.831   0.194   0.775  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1        4.184  -1.003   0.455  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        2.889  -0.987  -0.074  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1        2.222   0.220  -0.281  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1        2.869   1.418   0.026  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1        6.101   0.296   1.279  0.00  0.00    -0.482 OA
BRANCH   9  10
ATOM     10  C   LIG    1        6.818  -0.898   1.566  0.00  0.00    +0.325 C 
BRANCH  10  11
ATOM     11  C   LIG    1        7.421  -1.576   0.334  0.00  0.00    +0.263 C 
ATOM     12  N   LIG    1        7.761  -0.683  -0.716  0.00  0.00    -0.220 N 
ATOM     13  H   LIG    1        7.437   0.283  -0.655  0.00  0.00    +0.167 HD
ATOM     14  O   LIG    1        7.620  -2.784   0.294  0.00  0.00    -0.271 OA
BRANCH  12  15
ATOM     15  C   LIG    1        8.065  -1.282  -1.863  0.00  0.00    +0.173 C 
ATOM     16  N   LIG    1        8.324  -1.744  -2.892  0.00  0.00    -0.174 NA
ENDBRANCH  12  15
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  17
ATOM     17  C   LIG    1       -0.348   0.804   0.497  0.00  0.00    +0.139 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.809   0.903   0.213  0.00  0.00    +0.113 A 
ATOM     19  S   LIG    1       -2.826  -0.481   0.246  0.00  0.00    -0.050 S 
ATOM     20  C   LIG    1       -4.151   0.552  -0.143  0.00  0.00    +0.132 A 
ATOM     21  N   LIG    1       -3.795   1.821  -0.246  0.00  0.00    -0.141 NA
ATOM     22  N   LIG    1       -2.448   2.025  -0.041  0.00  0.00    -0.145 NA
BRANCH  20  23
ATOM     23  C   LIG    1       -5.530   0.058  -0.319  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -6.563   0.990  -0.515  0.00  0.00    +0.011 A 
ATOM     25  C   LIG    1       -7.891   0.583  -0.688  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1       -8.226  -0.776  -0.663  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1       -7.202  -1.715  -0.479  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1       -5.874  -1.303  -0.307  0.00  0.00    +0.011 A 
BRANCH  26  29
ATOM     29  C   LIG    1       -9.653  -1.224  -0.871  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1      -10.569  -0.308  -0.448  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -9.935  -1.459  -2.181  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -9.950  -2.378  -0.210  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  20  23
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9