REMARK  Name = BDB041481
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.325  -0.908   2.207  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.416  -0.366   2.636  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.151  -1.477   0.939  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -1.072  -1.780   0.199  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.266  -1.673   0.525  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        2.311  -1.789   1.453  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        3.645  -1.946   1.029  0.00  0.00    -0.046 A 
ATOM      8  C   LIG    1        4.721  -2.091   2.071  0.00  0.00    +0.044 C 
ATOM      9  C   LIG    1        3.929  -1.989  -0.352  0.00  0.00    -0.039 A 
ATOM     10  C   LIG    1        2.869  -1.884  -1.272  0.00  0.00    +0.005 A 
ATOM     11  C   LIG    1        1.552  -1.729  -0.840  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        5.335  -2.159  -0.903  0.00  0.00    +0.090 C 
BRANCH  12  13
ATOM     13  C   LIG    1        5.843  -0.956  -1.668  0.00  0.00    +0.046 A 
ATOM     14  N   LIG    1        5.943  -1.078  -3.016  0.00  0.00    -0.260 NA
ATOM     15  C   LIG    1        6.391  -0.007  -3.707  0.00  0.00    +0.111 A 
ATOM     16  C   LIG    1        6.750   1.194  -3.120  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        6.641   1.306  -1.739  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1        6.182   0.219  -1.000  0.00  0.00    +0.023 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.806  -0.512   2.858  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -1.529   0.322   4.011  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.565  -1.735   3.015  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -1.948   1.663   1.167  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -2.583   0.507   1.631  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -3.852   0.129   1.154  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -4.525   0.899   0.194  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1       -3.873   2.057  -0.265  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -2.608   2.433   0.209  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -5.909   0.516  -0.359  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1       -5.814   0.299  -1.885  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.916   1.649  -0.069  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -6.491  -0.779   0.251  0.00  0.00    +0.015 C 
ENDBRANCH  25  28
BRANCH  22  33
ATOM     32  C   LIG    1       -0.200   3.262   1.424  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1       -0.701   1.950   1.654  0.00  0.00    -0.493 OA
ENDBRANCH  22  33
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7