REMARK  Name = BDB038562
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.762   0.280   1.067  0.00  0.00    -0.038 A 
ATOM      2  C   LIG    1        0.657  -0.303   0.425  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1       -0.446   0.471   0.076  0.00  0.00    +0.130 A 
ATOM      4  N   LIG    1       -0.494   1.794   0.349  0.00  0.00    -0.216 NA
ATOM      5  C   LIG    1        0.574   2.342   0.954  0.00  0.00    +0.140 A 
ATOM      6  C   LIG    1        1.713   1.648   1.326  0.00  0.00    +0.049 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1       -1.561  -0.082  -0.581  0.00  0.00    -0.248 N 
ATOM      8  C   LIG    1       -1.718  -1.383  -1.041  0.00  0.00    +0.253 C 
ATOM      9  O   LIG    1       -0.961  -2.336  -1.011  0.00  0.00    -0.270 OA
ATOM     10  C   LIG    1       -3.055  -1.452  -1.646  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1       -3.684  -2.532  -2.236  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -4.968  -2.331  -2.744  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.585  -1.069  -2.651  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1       -4.934   0.023  -2.047  0.00  0.00    +0.060 A 
ATOM     15  C   LIG    1       -3.653  -0.198  -1.547  0.00  0.00    -0.006 A 
ATOM     16  C   LIG    1       -2.718   0.750  -0.863  0.00  0.00    +0.151 C 
BRANCH  14  17
ATOM     17  C   LIG    1       -5.581   1.379  -1.948  0.00  0.00    +0.418 C 
ATOM     18  F   LIG    1       -4.893   2.327  -2.642  0.00  0.00    -0.166 F 
ATOM     19  F   LIG    1       -5.641   1.829  -0.665  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1       -6.856   1.414  -2.421  0.00  0.00    -0.166 F 
ENDBRANCH  14  17
ENDBRANCH   3   7
BRANCH   1  22
ATOM     21  C   LIG    1        3.681  -0.169   2.694  0.00  0.00    +0.013 C 
ATOM     22  C   LIG    1        2.958  -0.596   1.409  0.00  0.00    +0.023 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.916  -0.653   0.201  0.00  0.00    +0.084 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.856  -1.806   0.279  0.00  0.00    +0.134 A 
ATOM     25  N   LIG    1        4.597  -3.070  -0.185  0.00  0.00    -0.320 N 
ATOM     26  C   LIG    1        3.402  -3.541  -0.833  0.00  0.00    +0.151 C 
ATOM     27  C   LIG    1        5.706  -3.808   0.088  0.00  0.00    +0.224 A 
ATOM     28  N   LIG    1        6.600  -3.052   0.680  0.00  0.00    -0.138 NA
ATOM     29  N   LIG    1        6.067  -1.791   0.799  0.00  0.00    -0.135 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   1  22
BRANCH   5  30
ATOM     30  N   LIG    1        0.459   3.723   1.216  0.00  0.00    -0.204 N 
ATOM     31  H   LIG    1        1.333   4.230   1.338  0.00  0.00    +0.175 HD
BRANCH  30  32
ATOM     32  S   LIG    1       -0.612   4.141   2.438  0.00  0.00    +0.041 S 
ATOM     33  O   LIG    1       -0.189   5.458   2.871  0.00  0.00    -0.155 OA
ATOM     34  O   LIG    1       -0.729   3.057   3.388  0.00  0.00    -0.155 OA
ATOM     35  C   LIG    1       -2.146   4.339   1.554  0.00  0.00    +0.218 C 
ENDBRANCH  30  32
ENDBRANCH   5  30
TORSDOF 7