REMARK  Name = BDB061945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.765  -1.369   1.415  0.00  0.00    -0.310 N 
ATOM      2  H   LIG    1        0.228  -2.014   0.849  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        1.890  -0.799   0.853  0.00  0.00    +0.234 C 
ATOM      4  O   LIG    1        2.452   0.188   1.324  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.447  -1.575  -0.358  0.00  0.00    +0.165 C 
ATOM      6  N   LIG    1        3.272  -0.718  -1.197  0.00  0.00    -0.280 N 
ATOM      7  C   LIG    1        2.710   0.181  -2.091  0.00  0.00    +0.321 C 
ATOM      8  O   LIG    1        1.481   0.237  -2.213  0.00  0.00    -0.266 OA
ATOM      9  C   LIG    1        4.691  -0.919  -0.938  0.00  0.00    +0.140 C 
ATOM     10  C   LIG    1        4.744  -1.916   0.224  0.00  0.00    +0.134 C 
ATOM     11  C   LIG    1        3.410  -2.658   0.117  0.00  0.00    +0.065 C 
BRANCH   7  12
ATOM     12  C   LIG    1        3.673   1.073  -2.908  0.00  0.00    +0.470 C 
ATOM     13  F   LIG    1        3.031   1.891  -3.787  0.00  0.00    -0.162 F 
ATOM     14  F   LIG    1        4.431   1.882  -2.115  0.00  0.00    -0.162 F 
ATOM     15  F   LIG    1        4.552   0.336  -3.646  0.00  0.00    -0.162 F 
ENDBRANCH   7  12
BRANCH  10  16
ATOM     16  O   LIG    1        5.829  -2.819   0.092  0.00  0.00    -0.390 OA
ATOM     17  H   LIG    1        5.836  -3.389   0.881  0.00  0.00    +0.210 HD
ENDBRANCH  10  16
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  C   LIG    1        0.047  -0.710   2.485  0.00  0.00    +0.139 C 
BRANCH  18  22
ATOM     19  C   LIG    1       -3.393   1.388   0.901  0.00  0.00    -0.010 A 
ATOM     20  C   LIG    1       -2.107   1.925   0.770  0.00  0.00    +0.009 A 
ATOM     21  C   LIG    1       -0.999   1.249   1.288  0.00  0.00    +0.006 A 
ATOM     22  C   LIG    1       -1.156   0.023   1.948  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1       -2.442  -0.519   2.072  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -3.549   0.158   1.554  0.00  0.00    +0.009 A 
BRANCH  19  27
ATOM     25  C   LIG    1       -5.436   0.418  -1.404  0.00  0.00    +0.067 C 
ATOM     26  C   LIG    1       -5.460   1.685  -0.625  0.00  0.00    +0.053 A 
ATOM     27  C   LIG    1       -4.556   2.081   0.352  0.00  0.00    +0.042 A 
ATOM     28  S   LIG    1       -4.995   3.634   0.946  0.00  0.00    -0.075 S 
ATOM     29  C   LIG    1       -6.332   3.650  -0.121  0.00  0.00    +0.156 A 
ATOM     30  N   LIG    1       -6.480   2.591  -0.883  0.00  0.00    -0.252 NA
ENDBRANCH  19  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6