frag_18.mol2

药物开发中的基于结构的从头设计代码

#	Name:			methyl formatate
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 22:13:46 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:15:32 1998

@<TRIPOS>MOLECULE
methyl formatate
    8     7     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0554    0.0028   -0.0737 C.2       1 CO2         0.0000 
      2 O           1.2590   -0.2037   -0.0986 O.2       1 CO2         0.0000 
      3 O          -0.4821    1.1868    0.2569 O.3       1 CO2         0.0000 
      4 H4         -0.6155   -0.8148   -0.3327 H.spc     1 CO2         0.0000 
      5 C5          0.4854    2.2036    0.5829 C.3       1 CO2         0.0000 
      6 H1          1.0937    1.9122    1.4539 H.spc     1 CO2         0.0000 
      7 H2         -0.0647    3.1220    0.8354 H.spc     1 CO2         0.0000 
      8 H3          1.1443    2.4176   -0.2737 H.spc     1 CO2         0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
     4    3    5 1    
     5    5    6 1    
     6    5    7 1    
     7    5    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 CO2         1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0