REMARK  Name = BDB028686
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.253  -0.546   0.807  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.924  -0.273   0.064  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.370   0.925   0.585  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.517   1.593   0.165  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.248   0.985  -0.869  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        2.809  -0.236  -1.426  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1        0.517   1.339   1.558  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.652  -0.893  -0.969  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -0.510   0.420   1.693  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.045  -1.666   0.608  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -0.787  -2.326  -0.124  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.382  -2.071   1.509  0.00  0.00    +0.074 S 
ATOM     13  O   LIG    1       -2.943  -3.245   0.869  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -2.012  -2.114   2.905  0.00  0.00    -0.150 OA
BRANCH  12  20
ATOM     15  C   LIG    1       -5.325   1.287   0.427  0.00  0.00    +0.155 A 
ATOM     16  C   LIG    1       -4.895   1.149   1.756  0.00  0.00    +0.170 A 
ATOM     17  F   LIG    1       -5.366   2.011   2.673  0.00  0.00    -0.201 F 
ATOM     18  C   LIG    1       -3.999   0.146   2.164  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1       -3.617   0.075   3.613  0.00  0.00    +0.049 C 
ATOM     20  C   LIG    1       -3.522  -0.734   1.179  0.00  0.00    +0.114 A 
ATOM     21  C   LIG    1       -3.957  -0.613  -0.154  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1       -4.850   0.394  -0.528  0.00  0.00    +0.050 A 
BRANCH  15  24
ATOM     23  C   LIG    1       -6.675   2.472  -1.139  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1       -6.199   2.314   0.190  0.00  0.00    -0.492 OA
ENDBRANCH  15  24
ENDBRANCH  12  20
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        1.168  -2.077  -1.458  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        2.054  -2.837  -2.275  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        4.506   1.644  -1.392  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        5.691   0.853  -1.089  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1        6.192   0.002  -2.012  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1        7.260  -0.524  -1.407  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1        7.448  -0.015  -0.109  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1        6.419   0.878   0.068  0.00  0.00    +0.108 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 7