REMARK  Name = BDB006876
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.044   0.067  -1.237  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.042  -0.786  -0.796  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.309  -0.439  -0.609  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        2.034  -1.544  -0.147  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        3.396  -1.447   0.117  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        4.025  -0.223  -0.088  0.00  0.00    +0.148 A 
ATOM      7  C   LIG    1        3.305   0.877  -0.554  0.00  0.00    +0.125 A 
ATOM      8  F   LIG    1        5.335  -0.130   0.175  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1        1.159  -2.770  -0.034  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1        1.548  -3.812  -1.090  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        1.205  -3.386   1.367  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1        1.934   0.781  -0.823  0.00  0.00    +0.053 A 
ATOM     13  C   LIG    1       -0.239  -2.173  -0.336  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1       -0.864   1.252  -1.532  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        4.152   2.400  -0.803  0.00  0.00    +0.002 S 
ATOM     16  O   LIG    1        5.176   2.171  -1.802  0.00  0.00    -0.169 OA
ATOM     17  O   LIG    1        3.157   3.441  -0.977  0.00  0.00    -0.169 OA
BRANCH  15  18
ATOM     18  C   LIG    1        5.015   2.727   0.766  0.00  0.00    +0.136 C 
ATOM     19  C   LIG    1        5.106   4.182   1.142  0.00  0.00    +0.028 C 
ATOM     20  C   LIG    1        4.145   3.276   1.865  0.00  0.00    +0.028 C 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  21
ATOM     21  C   LIG    1       -2.455  -0.528  -1.380  0.00  0.00    +0.181 C 
BRANCH  21  28
ATOM     22  C   LIG    1       -3.871   2.590  -0.314  0.00  0.00    +0.025 C 
ATOM     23  C   LIG    1       -4.397   1.337   0.391  0.00  0.00    +0.065 C 
ATOM     24  N   LIG    1       -5.454   0.726  -0.445  0.00  0.00    -0.311 NA
ATOM     25  H   LIG    1       -5.154   0.752  -1.419  0.00  0.00    +0.122 HD
ATOM     26  C   LIG    1       -5.636  -0.677  -0.057  0.00  0.00    +0.096 C 
ATOM     27  C   LIG    1       -4.361  -1.538  -0.235  0.00  0.00    +0.100 C 
ATOM     28  N   LIG    1       -3.068  -0.837  -0.072  0.00  0.00    -0.291 NA
ATOM     29  C   LIG    1       -3.244   0.360   0.782  0.00  0.00    +0.103 C 
ENDBRANCH  21  28
ENDBRANCH   1  21
TORSDOF 4