REMARK  Name = BDB041488
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.207   1.057   0.814  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1       -0.146   0.235   0.224  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.911   1.609   1.449  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1        0.872   2.565   2.206  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.207   0.933   1.158  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.440   0.223  -0.026  0.00  0.00    +0.022 A 
ATOM      7  C   LIG    1        3.667  -0.436  -0.258  0.00  0.00    +0.023 A 
ATOM      8  C   LIG    1        4.683  -0.362   0.723  0.00  0.00    -0.018 A 
ATOM      9  C   LIG    1        4.443   0.373   1.901  0.00  0.00    +0.006 A 
ATOM     10  C   LIG    1        3.220   1.010   2.116  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  C   LIG    1        3.846  -1.188  -1.563  0.00  0.00    +0.372 C 
ATOM     12  F   LIG    1        4.235  -2.479  -1.364  0.00  0.00    -0.204 F 
ATOM     13  F   LIG    1        2.681  -1.282  -2.276  0.00  0.00    -0.204 F 
ENDBRANCH   7  11
BRANCH   8  14
ATOM     14  C   LIG    1        6.045  -1.003   0.543  0.00  0.00    +0.179 C 
BRANCH  14  15
ATOM     15  N   LIG    1        6.961  -0.109  -0.154  0.00  0.00    -0.267 N 
ATOM     16  N   LIG    1        6.966  -0.065  -1.503  0.00  0.00    -0.179 NA
ATOM     17  C   LIG    1        7.918   0.829  -1.786  0.00  0.00    +0.134 A 
ATOM     18  C   LIG    1        8.523   1.351  -0.629  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1        7.886   0.722   0.414  0.00  0.00    +0.108 A 
ENDBRANCH  14  15
ENDBRANCH   8  14
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1       -1.745   1.711   0.929  0.00  0.00    +0.096 S 
ATOM     21  O   LIG    1       -1.764   2.933   0.150  0.00  0.00    -0.148 OA
ATOM     22  O   LIG    1       -2.110   1.675   2.331  0.00  0.00    -0.148 OA
BRANCH  20  24
ATOM     23  C   LIG    1       -2.359  -0.219  -1.015  0.00  0.00    +0.165 A 
ATOM     24  C   LIG    1       -2.802   0.536   0.064  0.00  0.00    +0.239 A 
ATOM     25  N   LIG    1       -4.066   0.487   0.579  0.00  0.00    -0.228 NA
ATOM     26  C   LIG    1       -4.964  -0.352   0.014  0.00  0.00    +0.049 A 
ATOM     27  C   LIG    1       -4.598  -1.150  -1.067  0.00  0.00    +0.027 A 
ATOM     28  C   LIG    1       -3.295  -1.085  -1.577  0.00  0.00    +0.051 A 
BRANCH  26  29
ATOM     29  C   LIG    1       -6.363  -0.358   0.636  0.00  0.00    +0.005 C 
ATOM     30  C   LIG    1       -6.247  -0.764   2.119  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -6.954   1.063   0.547  0.00  0.00    +0.017 C 
ATOM     32  C   LIG    1       -7.354  -1.326  -0.043  0.00  0.00    +0.017 C 
ENDBRANCH  26  29
BRANCH  23  34
ATOM     33  C   LIG    1       -0.771  -0.589  -2.746  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1       -1.065  -0.111  -1.433  0.00  0.00    -0.492 OA
ENDBRANCH  23  34
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 8