REMARK  Name = BDB041461
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.024  -0.987   1.479  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        0.698  -1.640   1.081  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.214   0.376   1.218  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1       -0.595   1.253   1.474  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.528   0.655   0.560  0.00  0.00    +0.127 A 
ATOM      6  N   LIG    1        2.266  -0.439   0.214  0.00  0.00    -0.246 NA
ATOM      7  C   LIG    1        3.462  -0.251  -0.403  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1        3.939   1.044  -0.673  0.00  0.00    -0.005 A 
ATOM      9  C   LIG    1        3.149   2.148  -0.302  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        1.924   1.956   0.320  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  C   LIG    1        4.239  -1.501  -0.765  0.00  0.00    +0.038 C 
ATOM     12  C   LIG    1        4.300  -1.966  -2.203  0.00  0.00    +0.010 C 
ATOM     13  C   LIG    1        3.503  -2.748  -1.206  0.00  0.00    +0.010 C 
ENDBRANCH   7  11
BRANCH   8  14
ATOM     14  C   LIG    1        5.277   1.289  -1.327  0.00  0.00    +0.180 C 
BRANCH  14  15
ATOM     15  N   LIG    1        6.254   1.786  -0.367  0.00  0.00    -0.267 N 
ATOM     16  N   LIG    1        6.455   3.114  -0.236  0.00  0.00    -0.179 NA
ATOM     17  C   LIG    1        7.405   3.199   0.699  0.00  0.00    +0.134 A 
ATOM     18  C   LIG    1        7.823   1.936   1.154  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1        7.066   1.038   0.439  0.00  0.00    +0.108 A 
ENDBRANCH  14  15
ENDBRANCH   8  14
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1       -1.376  -1.678   2.017  0.00  0.00    +0.078 S 
ATOM     21  O   LIG    1       -1.702  -1.092   3.301  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -1.215  -3.113   1.896  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1       -2.430  -1.469  -0.526  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -2.595  -1.173   0.829  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.730  -0.483   1.287  0.00  0.00    +0.036 A 
ATOM     26  C   LIG    1       -4.740  -0.065   0.402  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1       -4.561  -0.368  -0.956  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -3.425  -1.055  -1.413  0.00  0.00    +0.048 A 
BRANCH  26  29
ATOM     29  C   LIG    1       -5.968   0.695   0.934  0.00  0.00    -0.013 C 
ATOM     30  C   LIG    1       -6.987   1.078  -0.162  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -5.512   2.005   1.613  0.00  0.00    +0.015 C 
ATOM     32  C   LIG    1       -6.713  -0.179   1.966  0.00  0.00    +0.015 C 
ENDBRANCH  26  29
BRANCH  23  34
ATOM     33  C   LIG    1       -1.273  -2.711  -2.198  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1       -1.284  -2.110  -0.909  0.00  0.00    -0.493 OA
ENDBRANCH  23  34
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 8