frag_19.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:18:18 1998

@<TRIPOS>MOLECULE
methyl acetate
   11    10     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0904   -0.1885    0.1024 C.2       1 CO2         0.0000 
      2 O           1.0919   -0.6451    0.6334 O.2       1 CO2         0.0000 
      3 O          -0.5213    0.9374    0.5019 O.3       1 CO2         0.0000 
      4 C4         -0.5506   -0.8691   -1.0769 C.3       1 CO2         0.0000 
      5 C5          0.1064    1.5770    1.6296 C.3       1 CO2         0.0000 
      6 H1          0.1056    0.9192    2.5133 H.spc     1 CO2         0.0000 
      7 H2         -0.4732    2.4807    1.8688 H.spc     1 CO2         0.0000 
      8 H3          1.1393    1.8786    1.3937 H.spc     1 CO2         0.0000 
      9 H4         -0.4967   -0.2101   -1.9564 H.spc     1 CO2         0.0000 
     10 H5         -1.6065   -1.0837   -0.8532 H.spc     1 CO2         0.0000 
     11 H6         -0.0383   -1.8152   -1.3097 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    
     8    4    9 1    
     9    4   10 1    
    10    4   11 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