sim/src/tests/heteroatom_organics/CH3SCH3.pdb


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22

COMPND    CH3SCH3.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  S   LIG     1       0.374   0.689   0.032  1.00  0.00           S  
HETATM    2  C   LIG     1       0.769  -1.093   0.035  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.450   0.591   0.032  1.00  0.00           C  
HETATM    4  H   LIG     1       0.450  -1.573  -0.895  1.00  0.00           H  
HETATM    5  H   LIG     1       0.302  -1.596   0.887  1.00  0.00           H  
HETATM    6  H   LIG     1       1.854  -1.186   0.125  1.00  0.00           H  
HETATM    7  H   LIG     1      -1.811   0.006   0.883  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.824   0.155  -0.899  1.00  0.00           H  
HETATM    9  H   LIG     1      -1.832   1.611   0.121  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    4    1    6    5                                       
CONECT    3    8    1    9    7                                       
CONECT    4    2                                                      
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    3                                                      
CONECT    8    3                                                      
CONECT    9    3                                                      
MASTER        0    0    0    0    0    0    0    0    9    0    9    0
END