REMARK  Name = BDB010098
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.420   0.558  -0.658  0.00  0.00    +0.048 A 
ATOM      2  C   LIG    1        1.392  -0.360  -0.449  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        0.124   0.075  -0.034  0.00  0.00    +0.028 A 
ATOM      4  C   LIG    1       -0.094   1.450   0.162  0.00  0.00    +0.136 A 
ATOM      5  C   LIG    1        0.954   2.364  -0.016  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1        2.211   1.916  -0.427  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -0.925  -0.941   0.208  0.00  0.00    +0.011 A 
ATOM      8  C   LIG    1       -0.873  -1.921   1.252  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1       -1.900  -2.832   1.360  0.00  0.00    +0.112 A 
ATOM     10  N   LIG    1       -1.622  -3.649   2.422  0.00  0.00    -0.356 N 
ATOM     11  H   LIG    1       -2.215  -4.409   2.732  0.00  0.00    +0.165 HD
ATOM     12  C   LIG    1       -0.428  -3.264   2.986  0.00  0.00    +0.084 A 
ATOM     13  C   LIG    1       -3.050  -2.882   0.491  0.00  0.00    +0.275 A 
ATOM     14  O   LIG    1       -3.943  -3.714   0.627  0.00  0.00    -0.265 OA
ATOM     15  N   LIG    1       -3.030  -1.893  -0.513  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1       -4.126  -1.825  -1.463  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        0.060  -2.184   2.275  0.00  0.00    +0.028 A 
ATOM     18  C   LIG    1       -1.987  -0.966  -0.633  0.00  0.00    +0.098 A 
ENDBRANCH   3   7
BRANCH   1  19
ATOM     19  N   LIG    1        3.726   0.087  -1.005  0.00  0.00    -0.221 N 
ATOM     20  H   LIG    1        4.248   0.758  -1.574  0.00  0.00    +0.173 HD
BRANCH  19  21
ATOM     21  S   LIG    1        4.719  -0.338   0.310  0.00  0.00    +0.043 S 
ATOM     22  O   LIG    1        5.796   0.629   0.296  0.00  0.00    -0.155 OA
ATOM     23  O   LIG    1        3.925  -0.568   1.497  0.00  0.00    -0.155 OA
BRANCH  21  25
ATOM     24  C   LIG    1        4.321  -2.964  -0.451  0.00  0.00    +0.030 C 
ATOM     25  C   LIG    1        5.381  -1.903  -0.244  0.00  0.00    +0.185 C 
ENDBRANCH  21  25
ENDBRANCH  19  21
ENDBRANCH   1  19
BRANCH   4  26
ATOM     26  O   LIG    1       -1.328   1.856   0.630  0.00  0.00    -0.453 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -1.895   2.966   0.048  0.00  0.00    +0.164 A 
ATOM     28  C   LIG    1       -2.064   3.106  -1.333  0.00  0.00    +0.168 A 
ATOM     29  F   LIG    1       -1.653   2.147  -2.176  0.00  0.00    -0.202 F 
ATOM     30  C   LIG    1       -2.679   4.235  -1.861  0.00  0.00    +0.080 A 
ATOM     31  C   LIG    1       -3.138   5.218  -0.994  0.00  0.00    +0.126 A 
ATOM     32  F   LIG    1       -3.733   6.309  -1.493  0.00  0.00    -0.205 F 
ATOM     33  C   LIG    1       -3.000   5.086   0.386  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1       -2.383   3.950   0.911  0.00  0.00    +0.052 A 
ENDBRANCH  26  27
ENDBRANCH   4  26
TORSDOF 6