REMARK  Name = BDB062252
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.445   2.130   0.262  0.00  0.00    +0.079 C 
ATOM      2  C   LIG    1       -1.747   0.949   0.992  0.00  0.00    +0.051 C 
ATOM      3  C   LIG    1       -2.565  -0.255   0.501  0.00  0.00    +0.094 C 
ATOM      4  N   LIG    1       -3.935   0.230   0.577  0.00  0.00    -0.293 NA
ATOM      5  C   LIG    1       -3.925   1.649   0.212  0.00  0.00    +0.104 C 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -4.995  -0.551  -0.049  0.00  0.00    +0.090 C 
ATOM      7  C   LIG    1       -5.164  -1.916   0.558  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1       -4.747  -2.929  -0.315  0.00  0.00    -0.040 A 
ATOM      9  C   LIG    1       -4.797  -4.263   0.059  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -5.294  -4.584   1.326  0.00  0.00    +0.003 A 
ATOM     11  C   LIG    1       -5.728  -3.573   2.197  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -4.238  -2.356  -1.598  0.00  0.00    +0.037 C 
ATOM     13  C   LIG    1       -5.660  -2.237   1.808  0.00  0.00    +0.128 A 
ATOM     14  F   LIG    1       -6.088  -1.282   2.643  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1       -4.796  -0.925  -1.541  0.00  0.00    +0.028 C 
ENDBRANCH   4   6
BRANCH   2  16
ATOM     16  C   LIG    1       -0.267   0.729   0.738  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1        0.298   0.764  -0.539  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1        1.670   0.541  -0.724  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1        2.537   0.271   0.347  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        1.949   0.217   1.618  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1        0.578   0.441   1.814  0.00  0.00    +0.006 A 
BRANCH  19  22
ATOM     22  N   LIG    1        3.891   0.044   0.141  0.00  0.00    -0.327 N 
ATOM     23  C   LIG    1        4.742  -0.534   1.195  0.00  0.00    +0.122 C 
ATOM     24  C   LIG    1        6.017  -1.149   0.588  0.00  0.00    +0.128 C 
ATOM     25  N   LIG    1        6.813  -0.148  -0.174  0.00  0.00    -0.178 NA
ATOM     26  C   LIG    1        6.052   1.041  -0.643  0.00  0.00    +0.128 C 
ATOM     27  C   LIG    1        4.584   0.713  -0.975  0.00  0.00    +0.122 C 
BRANCH  25  28
ATOM     28  S   LIG    1        8.088  -0.718  -1.109  0.00  0.00    +0.029 S 
ATOM     29  O   LIG    1        8.850   0.425  -1.565  0.00  0.00    -0.158 OA
ATOM     30  O   LIG    1        8.718  -1.802  -0.386  0.00  0.00    -0.158 OA
ATOM     31  C   LIG    1        7.262  -1.415  -2.527  0.00  0.00    +0.215 C 
ENDBRANCH  25  28
ENDBRANCH  19  22
ENDBRANCH   2  16
BRANCH   1  33
ATOM     32  C   LIG    1       -2.945   4.499   0.000  0.00  0.00    +0.104 C 
ATOM     33  N   LIG    1       -2.307   3.486   0.848  0.00  0.00    -0.304 NA
ATOM     34  C   LIG    1       -0.915   3.865   1.091  0.00  0.00    +0.104 C 
ENDBRANCH   1  33
TORSDOF 5