REMARK  Name = BDB059233
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.113   0.660   0.455  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        1.204   0.351  -0.338  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.158  -0.398  -1.028  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.203   1.360   1.459  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.552  -1.650  -0.920  0.00  0.00    +0.124 A 
ATOM      6  C   LIG    1       -1.303  -1.173  -0.530  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1       -1.196   0.112   0.022  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1       -2.335   0.906   0.214  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1       -3.583   0.435  -0.182  0.00  0.00    +0.125 A 
ATOM     10  C   LIG    1       -3.678  -0.839  -0.752  0.00  0.00    +0.091 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -1.716  -3.783  -1.576  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1       -2.807  -2.875  -1.472  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   9  13
ATOM     13  O   LIG    1       -4.775   1.092  -0.067  0.00  0.00    -0.489 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -4.799   2.425   0.455  0.00  0.00    +0.167 C 
ATOM     15  C   LIG    1       -4.879   2.389   1.979  0.00  0.00    +0.051 C 
ATOM     16  C   LIG    1       -6.048   3.095  -0.116  0.00  0.00    +0.051 C 
ENDBRANCH  13  14
ENDBRANCH   9  13
ENDBRANCH   1   7
BRANCH   2  17
ATOM     17  N   LIG    1        2.577   0.498   0.342  0.00  0.00    -0.108 NA
ATOM     18  H   LIG    1        2.466   0.959   1.262  0.00  0.00    +0.172 HD
BRANCH  17  19
ATOM     19  S   LIG    1        3.359  -1.013   0.601  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1        2.730  -1.950  -0.312  0.00  0.00    -0.152 OA
ATOM     21  O   LIG    1        3.369  -1.202   2.033  0.00  0.00    -0.152 OA
BRANCH  19  22
ATOM     22  C   LIG    1        5.001  -0.733   0.050  0.00  0.00    +0.142 A 
ATOM     23  C   LIG    1        5.954  -1.696   0.356  0.00  0.00    +0.150 A 
ATOM     24  F   LIG    1        5.624  -2.809   1.024  0.00  0.00    -0.203 F 
ATOM     25  C   LIG    1        7.277  -1.527  -0.043  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        7.647  -0.385  -0.753  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        6.690   0.584  -1.065  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.362   0.414  -0.665  0.00  0.00    +0.031 A 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   2  17
TORSDOF 7