REMARK  Name = BDB059254
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.042  -0.062   1.042  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        1.033  -0.751   0.502  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.923  -1.196  -0.411  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.108   0.882   1.812  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.202  -3.580  -0.710  0.00  0.00    +0.044 C 
ATOM      6  C   LIG    1       -2.925  -2.175  -0.258  0.00  0.00    -0.049 A 
ATOM      7  C   LIG    1       -3.967  -1.238  -0.183  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -3.746   0.070   0.279  0.00  0.00    +0.018 A 
ATOM      9  C   LIG    1       -2.447   0.424   0.673  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1       -1.395  -0.500   0.604  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -1.640  -1.803   0.153  0.00  0.00    +0.016 A 
BRANCH   8  12
ATOM     12  C   LIG    1       -4.847   1.030   0.347  0.00  0.00    +0.135 A 
ATOM     13  O   LIG    1       -4.528   2.290   0.774  0.00  0.00    -0.463 OA
ATOM     14  C   LIG    1       -5.668   3.025   0.768  0.00  0.00    +0.196 A 
ATOM     15  C   LIG    1       -6.728   2.263   0.341  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -6.200   0.976   0.068  0.00  0.00    +0.050 A 
ENDBRANCH   8  12
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  N   LIG    1        2.406  -0.070   0.695  0.00  0.00    -0.108 NA
ATOM     18  H   LIG    1        2.306   0.741   1.331  0.00  0.00    +0.172 HD
BRANCH  17  19
ATOM     19  S   LIG    1        3.103   0.484  -0.770  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1        2.971   1.921  -0.823  0.00  0.00    -0.152 OA
ATOM     21  O   LIG    1        2.556  -0.365  -1.815  0.00  0.00    -0.152 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.797   0.079  -0.561  0.00  0.00    +0.142 A 
ATOM     23  C   LIG    1        5.482   0.607   0.525  0.00  0.00    +0.150 A 
ATOM     24  F   LIG    1        4.867   1.398   1.414  0.00  0.00    -0.203 F 
ATOM     25  C   LIG    1        6.829   0.311   0.714  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        7.491  -0.519  -0.193  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        6.803  -1.050  -1.286  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.451  -0.753  -1.475  0.00  0.00    +0.031 A 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   2  17
TORSDOF 5