REMARK  Name = BDB059369
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.067  -1.402   3.092  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1        0.334  -0.932   2.030  0.00  0.00    +0.259 C 
ATOM      3  N   LIG    1       -0.454  -0.103   1.248  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1       -0.298  -0.085   0.238  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.684  -1.267   1.501  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.341  -0.452   0.567  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1        3.615  -0.795   0.083  0.00  0.00    +0.018 A 
ATOM      8  C   LIG    1        4.218  -1.968   0.561  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        3.574  -2.776   1.502  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        2.311  -2.424   1.974  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  C   LIG    1        4.303   0.048  -0.894  0.00  0.00    +0.135 A 
ATOM     12  O   LIG    1        3.617   1.147  -1.337  0.00  0.00    -0.463 OA
ATOM     13  C   LIG    1        4.411   1.792  -2.228  0.00  0.00    +0.196 A 
ATOM     14  C   LIG    1        5.606   1.129  -2.374  0.00  0.00    +0.042 A 
ATOM     15  C   LIG    1        5.538   0.005  -1.515  0.00  0.00    +0.050 A 
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   3  16
ATOM     16  N   LIG    1       -1.943  -0.062   1.645  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1       -2.079  -0.515   2.564  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1       -2.978  -0.819   0.511  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1       -2.225  -1.045  -0.706  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1       -3.625  -1.906   1.214  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -4.171   0.434   0.210  0.00  0.00    +0.142 A 
ATOM     22  C   LIG    1       -3.768   1.612  -0.405  0.00  0.00    +0.150 A 
ATOM     23  F   LIG    1       -2.489   1.815  -0.750  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1       -4.695   2.618  -0.666  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -6.033   2.438  -0.312  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1       -6.440   1.252   0.303  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.511   0.243   0.565  0.00  0.00    +0.031 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   3  16
TORSDOF 5