REMARK  Name = BDB023172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.705   0.240   2.025  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.170  -0.569   1.722  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.220   1.522   1.764  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.824   2.546   2.043  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.063   1.491   1.099  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.631   0.279   0.786  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.817   0.537   0.169  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.023   1.905   0.073  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.199   2.342  -0.547  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.118   1.409  -1.039  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.891   0.029  -0.918  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.455   3.651  -0.679  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.708  -0.424  -0.309  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.891   2.514   0.674  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.826  -0.897  -1.432  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.232  -0.688  -1.642  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.351  -2.209  -1.774  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.022  -2.257  -1.014  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.169  -0.105   2.710  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -2.332  -1.541   2.608  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.186   0.513   4.016  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -4.077   2.369   3.400  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1       -4.139   1.766   2.021  0.00  0.00    -0.024 A 
ATOM     24  C   LIG    1       -3.356   0.664   1.583  0.00  0.00    +0.115 A 
ATOM     25  C   LIG    1       -3.506   0.157   0.252  0.00  0.00    -0.017 A 
ATOM     26  C   LIG    1       -4.440   0.793  -0.592  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1       -5.195   1.879  -0.166  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -5.047   2.358   1.126  0.00  0.00    +0.005 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -2.748  -1.058  -0.288  0.00  0.00    +0.021 C 
ATOM     30  C   LIG    1       -3.542  -2.360  -0.119  0.00  0.00    +0.008 C 
ATOM     31  C   LIG    1       -4.327  -2.510  -1.412  0.00  0.00    +0.001 C 
ATOM     32  C   LIG    1       -3.402  -1.968  -2.493  0.00  0.00    +0.001 C 
ATOM     33  C   LIG    1       -2.406  -1.042  -1.792  0.00  0.00    +0.008 C 
ENDBRANCH  25  29
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 5