REMARK  Name = BDB002686
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.160   1.343  -2.948  0.00  0.00    +0.077 C 
ATOM      2  C   LIG    1        0.861   0.033  -3.330  0.00  0.00    +0.030 C 
ATOM      3  C   LIG    1        2.325   0.025  -2.915  0.00  0.00    +0.110 C 
ATOM      4  N   LIG    1        2.462   0.299  -1.464  0.00  0.00    -0.176 NA
ATOM      5  C   LIG    1        1.807   1.547  -0.997  0.00  0.00    +0.110 C 
ATOM      6  C   LIG    1        1.035   2.269  -2.096  0.00  0.00    +0.030 C 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -2.232   1.523  -2.863  0.00  0.00    -0.275 OA
ATOM      8  C   LIG    1       -1.211   1.109  -2.318  0.00  0.00    +0.217 C 
ATOM      9  N   LIG    1       -1.223   0.450  -1.114  0.00  0.00    -0.308 N 
ATOM     10  H   LIG    1       -0.430  -0.145  -0.873  0.00  0.00    +0.149 HD
BRANCH   9  11
ATOM     11  C   LIG    1       -2.477   0.053  -0.482  0.00  0.00    +0.103 C 
ATOM     12  C   LIG    1       -2.377   0.055   1.037  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1       -3.278  -0.729   1.781  0.00  0.00    -0.042 A 
ATOM     14  C   LIG    1       -3.273  -0.673   3.182  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1       -2.370   0.151   3.850  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -1.487   0.946   3.123  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -4.288  -1.577   1.052  0.00  0.00    +0.035 C 
ATOM     18  C   LIG    1       -3.616  -2.270  -0.123  0.00  0.00    +0.007 C 
ATOM     19  C   LIG    1       -1.503   0.911   1.727  0.00  0.00    +0.006 A 
ATOM     20  C   LIG    1       -2.936  -1.294  -1.089  0.00  0.00    +0.027 C 
ENDBRANCH   9  11
ENDBRANCH   1   8
BRANCH   4  21
ATOM     21  S   LIG    1        2.308  -1.072  -0.460  0.00  0.00    +0.064 S 
ATOM     22  O   LIG    1        3.160  -2.127  -0.962  0.00  0.00    -0.153 OA
ATOM     23  O   LIG    1        0.879  -1.282  -0.319  0.00  0.00    -0.153 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.937  -0.553   1.096  0.00  0.00    +0.140 A 
ATOM     25  C   LIG    1        4.236  -0.069   1.175  0.00  0.00    +0.150 A 
ATOM     26  F   LIG    1        5.021   0.008   0.093  0.00  0.00    -0.203 F 
ATOM     27  C   LIG    1        4.747   0.365   2.397  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1        3.952   0.306   3.543  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1        2.648  -0.190   3.466  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        2.135  -0.622   2.241  0.00  0.00    +0.031 A 
ENDBRANCH  21  24
ENDBRANCH   4  21
TORSDOF 4