REMARK  Name = BDB054912
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.474  -1.034  -0.685  0.00  0.00    +0.110 A 
ATOM      2  S   LIG    1        0.084  -1.282   0.302  0.00  0.00    -0.062 S 
ATOM      3  C   LIG    1       -0.809  -1.786  -1.065  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1       -0.003  -1.810  -2.188  0.00  0.00    +0.164 A 
ATOM      5  N   LIG    1        1.297  -1.342  -1.956  0.00  0.00    -0.234 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -2.174  -2.252  -0.951  0.00  0.00    +0.256 C 
ATOM      7  N   LIG    1       -3.143  -1.361  -0.470  0.00  0.00    -0.292 N 
ATOM      8  C   LIG    1       -3.039   0.077  -0.728  0.00  0.00    +0.143 C 
ATOM      9  C   LIG    1       -4.090   0.918  -0.042  0.00  0.00    -0.027 A 
ATOM     10  C   LIG    1       -5.165   0.335   0.651  0.00  0.00    -0.041 A 
ATOM     11  C   LIG    1       -6.116   1.153   1.277  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -6.018   2.541   1.193  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1       -4.966   3.123   0.492  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -5.263  -1.163   0.774  0.00  0.00    +0.054 C 
ATOM     15  C   LIG    1       -4.007   2.317  -0.123  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -4.505  -1.872  -0.345  0.00  0.00    +0.113 C 
ATOM     17  O   LIG    1       -2.462  -3.399  -1.286  0.00  0.00    -0.269 OA
ENDBRANCH   3   6
BRANCH   1  21
ATOM     18  C   LIG    1        5.277   0.374   0.801  0.00  0.00    +0.118 A 
ATOM     19  C   LIG    1        4.130   0.512   1.581  0.00  0.00    +0.151 A 
ATOM     20  C   LIG    1        2.875   0.063   1.124  0.00  0.00    +0.045 A 
ATOM     21  C   LIG    1        2.754  -0.544  -0.135  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1        3.919  -0.676  -0.913  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1        5.167  -0.236  -0.453  0.00  0.00    +0.030 A 
BRANCH  18  25
ATOM     24  C   LIG    1        7.132   2.492   0.948  0.00  0.00    +0.200 C 
ATOM     25  S   LIG    1        6.899   0.791   1.392  0.00  0.00    -0.004 S 
ATOM     26  O   LIG    1        7.837   0.008   0.608  0.00  0.00    -0.170 OA
ATOM     27  O   LIG    1        6.883   0.660   2.833  0.00  0.00    -0.170 OA
ENDBRANCH  18  25
BRANCH  19  28
ATOM     28  N   LIG    1        4.145   1.197   2.859  0.00  0.00    +0.058 N 
ATOM     29  O   LIG    1        3.717   0.576   3.838  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        4.497   2.384   2.841  0.00  0.00    -0.126 OA
ENDBRANCH  19  28
ENDBRANCH   1  21
BRANCH   4  31
ATOM     31  C   LIG    1       -0.437  -2.264  -3.552  0.00  0.00    +0.435 C 
ATOM     32  F   LIG    1       -1.687  -1.819  -3.851  0.00  0.00    -0.164 F 
ATOM     33  F   LIG    1        0.377  -1.794  -4.535  0.00  0.00    -0.164 F 
ATOM     34  F   LIG    1       -0.451  -3.615  -3.668  0.00  0.00    -0.164 F 
ENDBRANCH   4  31
TORSDOF 5