REMARK  Name = BDB040831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -4.915  -0.506   0.300  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -4.696   0.855   0.213  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1       -5.363   1.760   0.670  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -3.487   1.042  -0.594  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -3.054  -0.213  -1.029  0.00  0.00    -0.004 A 
ATOM      6  C   LIG    1       -1.918  -0.323  -1.816  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1       -1.251   0.860  -2.167  0.00  0.00    +0.053 A 
ATOM      8  C   LIG    1       -1.713   2.105  -1.716  0.00  0.00    +0.125 A 
ATOM      9  F   LIG    1       -1.045   3.213  -2.064  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -2.842   2.217  -0.918  0.00  0.00    +0.051 A 
ATOM     11  C   LIG    1       -3.996  -1.262  -0.540  0.00  0.00    +0.145 C 
ENDROOT
BRANCH   1  18
ATOM     12  O   LIG    1       -9.291   1.169   2.245  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1       -8.330   0.500   1.872  0.00  0.00    +0.219 C 
ATOM     14  N   LIG    1       -8.337  -0.097   0.639  0.00  0.00    -0.255 N 
ATOM     15  H   LIG    1       -9.136   0.119   0.060  0.00  0.00    +0.158 HD
ATOM     16  C   LIG    1       -7.335  -0.808   0.031  0.00  0.00    +0.240 C 
ATOM     17  O   LIG    1       -7.421  -1.124  -1.156  0.00  0.00    -0.273 OA
ATOM     18  C   LIG    1       -6.101  -1.137   0.873  0.00  0.00    +0.163 C 
ATOM     19  C   LIG    1       -6.307  -0.919   2.370  0.00  0.00    +0.041 C 
ATOM     20  C   LIG    1       -7.098   0.328   2.722  0.00  0.00    +0.098 C 
ENDBRANCH   1  18
BRANCH   6  21
ATOM     21  S   LIG    1       -1.327  -1.893  -2.401  0.00  0.00    -0.120 S 
BRANCH  21  22
ATOM     22  C   LIG    1       -0.201  -2.344  -1.035  0.00  0.00    +0.109 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.024  -1.470  -0.954  0.00  0.00    -0.037 A 
ATOM     24  C   LIG    1        1.159  -0.522   0.071  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        2.286   0.301   0.135  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        3.304   0.189  -0.820  0.00  0.00    -0.033 A 
ATOM     27  C   LIG    1        3.171  -0.760  -1.842  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1        2.045  -1.582  -1.908  0.00  0.00    +0.005 A 
BRANCH  26  29
ATOM     29  C   LIG    1        4.522   1.090  -0.764  0.00  0.00    +0.119 C 
BRANCH  29  30
ATOM     30  N   LIG    1        5.791   0.356  -0.625  0.00  0.00    -0.298 NA
ATOM     31  C   LIG    1        5.849  -0.397   0.640  0.00  0.00    +0.085 C 
ATOM     32  C   LIG    1        7.280  -0.762   1.031  0.00  0.00    +0.015 C 
ATOM     33  C   LIG    1        8.128   0.487   1.263  0.00  0.00    +0.002 C 
ATOM     34  C   LIG    1        7.630   1.683   0.454  0.00  0.00    +0.015 C 
ATOM     35  C   LIG    1        6.951   1.236  -0.838  0.00  0.00    +0.085 C 
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   6  21
TORSDOF 6