REMARK  Name = BDB023176
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.795  -1.085  -1.646  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.408  -1.054  -2.580  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.045  -0.800  -0.499  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.550  -0.750   0.613  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.352  -0.529  -0.778  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -2.130  -0.075   0.259  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -3.390   0.113  -0.216  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -3.447  -0.215  -1.560  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -4.678  -0.074  -2.210  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -5.795   0.379  -1.500  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -5.712   0.694  -0.136  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -4.797  -0.368  -3.512  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.478   0.569   0.527  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -2.136  -0.628  -1.917  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -6.849   1.163   0.560  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -7.092   1.090   1.974  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -8.554   1.413   1.653  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -8.227   0.912   0.243  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        2.348  -1.676  -1.608  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        2.336  -2.815  -0.720  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.718  -1.820  -3.001  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1        6.520   0.246   0.985  0.00  0.00    +0.128 A 
ATOM     23  C   LIG    1        5.305   0.463   0.277  0.00  0.00    +0.026 A 
ATOM     24  C   LIG    1        4.580  -0.639  -0.259  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        3.360  -0.365  -0.948  0.00  0.00    +0.116 A 
ATOM     26  C   LIG    1        2.910   0.951  -1.144  0.00  0.00    +0.029 A 
ATOM     27  C   LIG    1        3.629   2.015  -0.622  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1        5.145  -1.927  -0.083  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1        6.340  -2.127   0.608  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        4.802   1.768   0.085  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1        7.023  -1.045   1.145  0.00  0.00    +0.046 A 
BRANCH  22  33
ATOM     32  C   LIG    1        8.324   1.190   2.249  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        7.146   1.371   1.475  0.00  0.00    -0.495 OA
ENDBRANCH  22  33
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 5