REMARK  Name = BDB037126
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.448  -0.127   1.897  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1       -1.098   0.805   2.094  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.712  -1.021   1.111  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -1.202  -1.964   0.510  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.748  -0.745   1.027  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        1.449  -1.248  -0.082  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1        2.820  -1.011  -0.229  0.00  0.00    +0.132 A 
ATOM      8  C   LIG    1        3.499  -0.255   0.744  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1        2.790   0.244   1.851  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        1.425  -0.001   1.997  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  O   LIG    1        3.581  -1.452  -1.278  0.00  0.00    -0.434 OA
BRANCH  11  12
ATOM     12  C   LIG    1        2.973  -2.325  -2.217  0.00  0.00    +0.541 C 
ATOM     13  F   LIG    1        2.062  -1.630  -2.941  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1        3.942  -2.714  -3.083  0.00  0.00    -0.166 F 
ENDBRANCH  11  12
ENDBRANCH   7  11
BRANCH   8  15
ATOM     15  C   LIG    1        4.973   0.068   0.617  0.00  0.00    +0.182 C 
BRANCH  15  16
ATOM     16  N   LIG    1        5.173   1.394   0.050  0.00  0.00    -0.267 N 
ATOM     17  N   LIG    1        5.322   2.462   0.865  0.00  0.00    -0.179 NA
ATOM     18  C   LIG    1        5.503   3.479   0.019  0.00  0.00    +0.134 A 
ATOM     19  C   LIG    1        5.479   3.071  -1.327  0.00  0.00    +0.041 A 
ATOM     20  C   LIG    1        5.269   1.713  -1.276  0.00  0.00    +0.108 A 
ENDBRANCH  15  16
ENDBRANCH   8  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -3.109  -0.193   2.077  0.00  0.00    +0.082 S 
ATOM     22  O   LIG    1       -3.394  -1.439   2.755  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.481   1.073   2.679  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -4.681  -1.122  -0.005  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.734  -0.189   0.424  0.00  0.00    +0.191 A 
ATOM     26  C   LIG    1       -3.276   0.787  -0.476  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -3.719   0.789  -1.803  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -4.665  -0.143  -2.224  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -5.157  -1.085  -1.322  0.00  0.00    +0.048 A 
BRANCH  24  31
ATOM     30  C   LIG    1       -4.724  -3.333   0.639  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -5.254  -2.022   0.850  0.00  0.00    -0.493 OA
ENDBRANCH  24  31
BRANCH  26  32
ATOM     32  O   LIG    1       -2.338   1.712  -0.090  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1       -2.900   3.028  -0.057  0.00  0.00    +0.277 C 
ENDBRANCH  26  32
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 9