REMARK  Name = BDB041295
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.590  -0.991   0.288  0.00  0.00    +0.011 A 
ATOM      2  C   LIG    1        0.184  -2.333   0.466  0.00  0.00    +0.016 A 
ATOM      3  C   LIG    1       -1.135  -2.608   0.871  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1       -1.469  -3.951   1.066  0.00  0.00    +0.146 A 
ATOM      5  N   LIG    1       -0.618  -4.981   0.862  0.00  0.00    -0.157 NA
ATOM      6  N   LIG    1        0.639  -4.722   0.452  0.00  0.00    -0.157 NA
ATOM      7  C   LIG    1       -2.031  -1.532   1.066  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1       -1.632  -0.251   0.928  0.00  0.00    -0.239 NA
ATOM      9  C   LIG    1        1.020  -3.439   0.267  0.00  0.00    +0.144 A 
ATOM     10  C   LIG    1       -0.362  -0.010   0.540  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        4.486   0.117  -0.832  0.00  0.00    +0.194 A 
ATOM     12  N   LIG    1        4.221  -0.029   0.495  0.00  0.00    -0.235 NA
ATOM     13  C   LIG    1        2.956  -0.391   0.808  0.00  0.00    +0.121 A 
ATOM     14  C   LIG    1        1.939  -0.602  -0.127  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        2.261  -0.419  -1.479  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1        3.554  -0.051  -1.845  0.00  0.00    +0.049 A 
BRANCH  11  17
ATOM     17  S   LIG    1        6.161   0.621  -1.249  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        6.965  -0.582  -1.308  0.00  0.00    -0.151 OA
ATOM     19  O   LIG    1        6.049   1.493  -2.405  0.00  0.00    -0.151 OA
BRANCH  17  21
ATOM     20  C   LIG    1        6.999   0.893   1.319  0.00  0.00    +0.131 C 
ATOM     21  N   LIG    1        6.708   1.585   0.050  0.00  0.00    -0.181 NA
ATOM     22  C   LIG    1        6.026   2.876   0.236  0.00  0.00    +0.131 C 
ENDBRANCH  17  21
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   7  23
ATOM     23  N   LIG    1       -3.354  -1.790   1.462  0.00  0.00    -0.324 N 
ATOM     24  H   LIG    1       -3.775  -2.482   0.845  0.00  0.00    +0.148 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -4.246  -0.638   1.595  0.00  0.00    +0.141 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.773  -0.150   0.271  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -4.653   1.173  -0.145  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -3.970   2.323   0.496  0.00  0.00    +0.080 C 
ATOM     29  C   LIG    1       -4.519   3.455  -0.371  0.00  0.00    +0.234 C 
ATOM     30  O   LIG    1       -4.938   2.913  -1.644  0.00  0.00    -0.491 OA
ATOM     31  C   LIG    1       -5.155   1.587  -1.374  0.00  0.00    +0.124 A 
ATOM     32  C   LIG    1       -5.797   0.724  -2.240  0.00  0.00    +0.049 A 
ATOM     33  C   LIG    1       -5.948  -0.602  -1.838  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1       -5.445  -1.021  -0.599  0.00  0.00    +0.129 A 
ATOM     35  F   LIG    1       -5.601  -2.308  -0.252  0.00  0.00    -0.205 F 
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   7  23
TORSDOF 6