REMARK  Name = BDB046076
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.147  -0.037   0.747  0.00  0.00    +0.176 A 
ATOM      2  C   LIG    1        1.230   1.427   0.703  0.00  0.00    +0.277 A 
ATOM      3  O   LIG    1        2.250   2.059   0.941  0.00  0.00    -0.266 OA
ATOM      4  N   LIG    1        0.071   2.062   0.348  0.00  0.00    -0.300 N 
ATOM      5  H   LIG    1        0.085   3.068   0.289  0.00  0.00    +0.171 HD
ATOM      6  C   LIG    1       -1.054   1.373   0.028  0.00  0.00    +0.169 A 
ATOM      7  N   LIG    1       -1.149   0.087   0.035  0.00  0.00    -0.230 NA
ATOM      8  C   LIG    1       -0.024  -0.603   0.422  0.00  0.00    +0.146 A 
ENDROOT
BRANCH   1   9
ATOM      9  S   LIG    1        2.484  -1.005   1.217  0.00  0.00    +0.032 S 
ATOM     10  O   LIG    1        2.227  -2.396   0.871  0.00  0.00    -0.164 OA
ATOM     11  O   LIG    1        2.843  -0.688   2.586  0.00  0.00    -0.164 OA
BRANCH   9  17
ATOM     12  C   LIG    1        6.760   0.575  -2.839  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1        5.737   0.186  -1.813  0.00  0.00    -0.050 A 
ATOM     14  C   LIG    1        5.905   0.535  -0.465  0.00  0.00    +0.008 A 
ATOM     15  C   LIG    1        4.951   0.199   0.515  0.00  0.00    -0.025 A 
ATOM     16  C   LIG    1        5.235   0.597   1.935  0.00  0.00    +0.046 C 
ATOM     17  C   LIG    1        3.796  -0.491   0.104  0.00  0.00    +0.097 A 
ATOM     18  C   LIG    1        3.627  -0.849  -1.247  0.00  0.00    +0.028 A 
ATOM     19  C   LIG    1        4.587  -0.504  -2.197  0.00  0.00    +0.005 A 
ENDBRANCH   9  17
ENDBRANCH   1   9
BRANCH   6  20
ATOM     20  S   LIG    1       -2.389   2.378  -0.428  0.00  0.00    -0.078 S 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.211   2.541   1.182  0.00  0.00    +0.173 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.290   1.242   1.958  0.00  0.00    +0.227 C 
ATOM     23  N   LIG    1       -3.976   0.144   1.525  0.00  0.00    -0.284 N 
ATOM     24  H   LIG    1       -3.676  -0.673   2.054  0.00  0.00    +0.155 HD
ATOM     25  O   LIG    1       -2.651   1.136   3.012  0.00  0.00    -0.275 OA
BRANCH  23  26
ATOM     26  C   LIG    1       -4.833  -0.085   0.431  0.00  0.00    +0.045 A 
ATOM     27  C   LIG    1       -4.919  -1.381  -0.120  0.00  0.00    +0.076 A 
ATOM     28  C   LIG    1       -5.782  -1.613  -1.212  0.00  0.00    +0.014 A 
ATOM     29  C   LIG    1       -6.572  -0.592  -1.732  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -6.515   0.672  -1.163  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -5.658   0.921  -0.087  0.00  0.00    +0.024 A 
BRANCH  27  32
ATOM     32  C   LIG    1       -4.068  -2.536   0.351  0.00  0.00    +0.419 C 
ATOM     33  F   LIG    1       -2.950  -2.712  -0.405  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1       -3.636  -2.409   1.640  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1       -4.732  -3.727   0.311  0.00  0.00    -0.166 F 
ENDBRANCH  27  32
ENDBRANCH  23  26
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   6  20
TORSDOF 7