REMARK  Name = BDB058866
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.940   3.115   0.995  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1       -0.309   2.091   0.739  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1       -0.887   0.839   0.859  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1       -0.486   0.039   0.362  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.103   2.163   0.276  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1        1.857   1.026  -0.033  0.00  0.00    +0.143 A 
ATOM      7  F   LIG    1        1.296  -0.191   0.074  0.00  0.00    -0.204 F 
ATOM      8  C   LIG    1        3.191   1.121  -0.471  0.00  0.00    +0.018 A 
ATOM      9  C   LIG    1        3.753   2.405  -0.590  0.00  0.00    +0.011 A 
ATOM     10  C   LIG    1        3.012   3.548  -0.285  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1        1.692   3.428   0.146  0.00  0.00    +0.016 A 
BRANCH   8  12
ATOM     12  C   LIG    1        3.985  -0.075  -0.797  0.00  0.00    -0.015 A 
ATOM     13  C   LIG    1        4.624  -0.201  -2.043  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1        5.384  -1.332  -2.353  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1        5.519  -2.358  -1.422  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        4.894  -2.255  -0.182  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        4.134  -1.123   0.126  0.00  0.00    +0.008 A 
ENDBRANCH   8  12
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  N   LIG    1       -2.421   0.827   0.980  0.00  0.00    -0.108 NA
ATOM     19  H   LIG    1       -2.760   1.789   1.148  0.00  0.00    +0.172 HD
BRANCH  18  20
ATOM     20  S   LIG    1       -3.215   0.225  -0.413  0.00  0.00    +0.074 S 
ATOM     21  O   LIG    1       -3.843   1.353  -1.065  0.00  0.00    -0.152 OA
ATOM     22  O   LIG    1       -2.283  -0.640  -1.109  0.00  0.00    -0.152 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.473  -0.785   0.321  0.00  0.00    +0.107 A 
ATOM     24  C   LIG    1       -5.781  -0.304   0.422  0.00  0.00    +0.028 A 
ATOM     25  C   LIG    1       -6.767  -1.116   0.984  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -6.446  -2.400   1.431  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -5.140  -2.879   1.316  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -4.148  -2.073   0.756  0.00  0.00    +0.028 A 
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 5