REMARK
REMARK TITLE MOLECULE Dimethylalanine-dipeptide
REMARK CHARGE-VALUE 0
REMARK MULTIPLICITY-VALUE 1
REMARK REORIENT 1 5 6 | 6 5 1
ATOM      1 CT1  MSO     1      3.875   0.678  -8.417                     C1
ATOM      2  H1  MSO     1      3.800   1.690  -8.076                     H11
ATOM      3  H1  MSO     1      3.406   0.026  -7.711                     H12
ATOM      4  H1  MSO     1      3.389   0.583  -9.366                     H13
ATOM      5  S2  MSO     1      5.359   0.293  -8.559                     S2
ATOM      6  O3  MSO     1      5.460  -1.059  -9.014                     O3
ATOM      7 CT4  MSO     1      6.055   0.430  -7.193                     C4
ATOM      8  H4  MSO     1      7.087   0.163  -7.290                     H41
ATOM      9  H4  MSO     1      5.980   1.441  -6.853                     H42
ATOM     10  H4  MSO     1      5.582  -0.219  -6.485                     H43
CONECT    1    2    3    4    5  
CONECT    2    1  
CONECT    3    1  
CONECT    4    1  
CONECT    5    1    6    7  
CONECT    6    5  
CONECT    7    5    8    9   10  
CONECT    8    7  
CONECT    9    7  
CONECT   10    7  
END 
