REMARK  Name = BDB058861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.434  -1.027  -0.775  0.00  0.00    +0.074 S 
ATOM      2  O   LIG    1       -0.034  -1.839   0.330  0.00  0.00    -0.152 OA
ATOM      3  O   LIG    1        0.284  -1.443  -2.152  0.00  0.00    -0.152 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        4.825  -0.027  -0.013  0.00  0.00    +0.037 A 
ATOM      5  C   LIG    1        4.377  -0.261  -1.321  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        3.032  -0.560  -1.560  0.00  0.00    +0.029 A 
ATOM      7  C   LIG    1        2.138  -0.624  -0.487  0.00  0.00    +0.107 A 
ATOM      8  C   LIG    1        2.578  -0.417   0.823  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        3.922  -0.119   1.057  0.00  0.00    +0.015 A 
BRANCH   4  13
ATOM     10  N   LIG    1        7.011   0.809  -0.715  0.00  0.00    -0.325 N 
ATOM     11  H   LIG    1        6.607   1.217  -1.546  0.00  0.00    +0.145 HD
ATOM     12  H   LIG    1        7.932   1.130  -0.445  0.00  0.00    +0.145 HD
ATOM     13  C   LIG    1        6.246   0.291   0.293  0.00  0.00    +0.242 C 
ATOM     14  O   LIG    1        6.713   0.130   1.413  0.00  0.00    -0.270 OA
ENDBRANCH   4  13
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  N   LIG    1       -0.295   0.516  -0.634  0.00  0.00    -0.108 NA
ATOM     16  H   LIG    1       -0.483   0.870  -1.587  0.00  0.00    +0.172 HD
BRANCH  15  17
ATOM     17  N   LIG    1       -1.605   0.508   0.173  0.00  0.00    -0.228 N 
ATOM     18  H   LIG    1       -1.621  -0.135   0.970  0.00  0.00    +0.171 HD
ATOM     19  C   LIG    1       -2.757   0.731  -0.560  0.00  0.00    +0.262 C 
ATOM     20  O   LIG    1       -2.711   1.178  -1.706  0.00  0.00    -0.269 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -4.059   0.400   0.076  0.00  0.00    +0.073 A 
ATOM     22  C   LIG    1       -4.155  -0.157   1.353  0.00  0.00    +0.136 A 
ATOM     23  F   LIG    1       -3.056  -0.428   2.073  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1       -5.396  -0.454   1.915  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1       -6.563  -0.195   1.198  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1       -6.484   0.360  -0.079  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -5.238   0.656  -0.639  0.00  0.00    +0.016 A 
ENDBRANCH  19  21
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 5