REMARK  Name = BDB039808
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.679  -1.687   1.275  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.126  -2.532   1.329  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.154  -0.450   0.889  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.859   0.532   0.710  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.282  -0.473   0.689  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.868   0.649   0.157  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.203   0.413   0.052  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.499  -0.855   0.513  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.836  -1.254   0.469  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.813  -0.377  -0.024  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.509   0.922  -0.480  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        4.196  -2.475   0.889  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.151   1.310  -0.447  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.265  -1.423   0.924  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.502   1.774  -0.986  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.185   3.185  -1.213  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        6.905   1.485  -0.688  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.268  -1.925   1.707  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.541  -1.022   2.802  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.386  -3.360   1.874  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -5.252  -0.621   0.268  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -4.172  -1.501   0.245  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.768  -2.085  -0.968  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -4.438  -1.774  -2.151  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -5.519  -0.895  -2.127  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.933  -0.330  -0.920  0.00  0.00    +0.047 A 
BRANCH  21  28
ATOM     27  C   LIG    1       -5.413   1.272   1.573  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -5.744  -0.112   1.436  0.00  0.00    -0.493 OA
ENDBRANCH  21  28
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 5