REMARK  Name = BDB047847
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.315  -1.167   0.705  0.00  0.00    -0.199 N 
ATOM      2  H   LIG    1        0.328  -1.958   1.352  0.00  0.00    +0.175 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.950  -0.411   0.639  0.00  0.00    +0.142 A 
ATOM      4  N   LIG    1       -2.276  -0.813   0.791  0.00  0.00    -0.217 N 
ATOM      5  N   LIG    1       -3.101   0.271   0.800  0.00  0.00    -0.164 NA
ATOM      6  C   LIG    1       -2.315   1.324   0.572  0.00  0.00    +0.102 A 
ATOM      7  C   LIG    1       -0.963   0.955   0.478  0.00  0.00    +0.075 A 
BRANCH   4   8
ATOM      8  C   LIG    1       -2.841  -2.115   0.965  0.00  0.00    +0.068 A 
ATOM      9  C   LIG    1       -2.103  -3.291   0.782  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1       -2.705  -4.540   0.977  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1       -4.042  -4.617   1.347  0.00  0.00    +0.124 A 
ATOM     12  F   LIG    1       -4.608  -5.817   1.534  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.797  -3.467   1.517  0.00  0.00    +0.040 A 
ATOM     14  C   LIG    1       -4.201  -2.218   1.321  0.00  0.00    +0.030 A 
ENDBRANCH   4   8
BRANCH   6  15
ATOM     15  C   LIG    1       -2.886   2.785   0.459  0.00  0.00    +0.039 A 
ATOM     16  S   LIG    1       -4.545   3.165   0.610  0.00  0.00    -0.095 S 
ATOM     17  C   LIG    1       -4.249   4.833   0.372  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -2.912   5.096   0.176  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -2.121   3.909   0.228  0.00  0.00    +0.018 A 
ENDBRANCH   6  15
ENDBRANCH   1   3
BRANCH   1  21
ATOM     20  O   LIG    1        0.053  -1.240  -1.866  0.00  0.00    -0.150 OA
ATOM     21  S   LIG    1        0.949  -1.633  -0.802  0.00  0.00    +0.074 S 
ATOM     22  O   LIG    1        1.379  -3.005  -0.642  0.00  0.00    -0.150 OA
BRANCH  21  23
ATOM     23  C   LIG    1        2.402  -0.612  -0.889  0.00  0.00    +0.110 A 
ATOM     24  C   LIG    1        3.601  -1.065  -0.328  0.00  0.00    +0.041 A 
ATOM     25  C   LIG    1        4.755  -0.269  -0.403  0.00  0.00    +0.057 A 
ATOM     26  C   LIG    1        4.685   0.970  -1.067  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        3.483   1.427  -1.639  0.00  0.00    +0.057 A 
ATOM     28  C   LIG    1        2.342   0.615  -1.558  0.00  0.00    +0.041 A 
BRANCH  25  29
ATOM     29  C   LIG    1        6.060  -0.752   0.190  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1        6.868   0.267   0.593  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1        5.883  -1.544   1.283  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        6.786  -1.484  -0.697  0.00  0.00    -0.166 F 
ENDBRANCH  25  29
BRANCH  27  33
ATOM     33  C   LIG    1        3.438   2.756  -2.360  0.00  0.00    +0.417 C 
ATOM     34  F   LIG    1        4.199   3.704  -1.748  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1        3.892   2.669  -3.637  0.00  0.00    -0.166 F 
ATOM     36  F   LIG    1        2.182   3.278  -2.435  0.00  0.00    -0.166 F 
ENDBRANCH  27  33
ENDBRANCH  21  23
ENDBRANCH   1  21
TORSDOF 7