REMARK  Name = BDB039910
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.043   1.052  -0.352  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.181   1.584  -0.269  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -2.028  -0.333  -0.176  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -3.031  -1.030  -0.215  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.699  -0.833   0.090  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.347   0.051   0.185  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.469  -0.677   0.441  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.162  -2.027   0.513  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.201  -2.929   0.773  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.502  -2.421   0.938  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        3.809  -1.048   0.848  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        2.752  -0.152   0.607  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -0.236  -2.120   0.292  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.133  -0.618   1.028  0.00  0.00    -0.331 N 
ATOM     15  C   LIG    1        5.373   0.793   1.337  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1        6.159  -1.256   0.168  0.00  0.00    +0.133 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.115  -0.777  -1.297  0.00  0.00    +0.178 C 
BRANCH  17  18
ATOM     18  O   LIG    1        6.596   0.562  -1.471  0.00  0.00    -0.381 OA
ATOM     19  C   LIG    1        8.014   0.649  -1.518  0.00  0.00    +0.194 C 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1       -3.376   1.937  -0.778  0.00  0.00    +0.078 S 
ATOM     21  O   LIG    1       -3.899   1.351  -1.991  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -2.941   3.319  -0.742  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1       -5.801   1.324   0.435  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -4.471   1.712   0.595  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.958   1.940   1.883  0.00  0.00    +0.032 A 
ATOM     26  C   LIG    1       -4.772   1.771   3.003  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -6.102   1.390   2.843  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -6.618   1.179   1.563  0.00  0.00    +0.047 A 
BRANCH  23  29
ATOM     29  O   LIG    1       -6.373   1.188  -0.797  0.00  0.00    -0.490 OA
BRANCH  29  31
ATOM     30  C   LIG    1       -7.069  -0.270  -2.557  0.00  0.00    +0.048 C 
ATOM     31  C   LIG    1       -6.584  -0.192  -1.121  0.00  0.00    +0.226 C 
ENDBRANCH  29  31
ENDBRANCH  23  29
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 9