frag_05.mol2

药物开发中的基于结构的从头设计代码

#	Name:			allyl group
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 21:36:28 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 21:37:36 1998

@<TRIPOS>MOLECULE
allyl group
    9     8     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.2147    0.0568    0.5609 C.3       1 ALLYL       0.0000 
      2 C2         -0.0508   -0.3630   -0.3027 C.2       1 ALLYL       0.0000 
      3 C3          1.1557    0.2145   -0.2418 C.2       1 ALLYL       0.0000 
      4 H1         -2.0467    0.3809   -0.0823 H.spc     1 ALLYL       0.0000 
      5 H2         -0.9554    0.8834    1.2399 H.spc     1 ALLYL       0.0000 
      6 H3         -1.5472   -0.8005    1.1655 H.spc     1 ALLYL       0.0000 
      7 H4         -0.2099   -1.1793   -1.0096 H.spc     1 ALLYL       0.0000 
      8 H5          1.3644    1.0326    0.4469 H.spc     1 ALLYL       0.0000 
      9 H6          1.9652   -0.1257   -0.8880 H.spc     1 ALLYL       0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    2    3 2    
     3    1    4 1    
     4    1    5 1    
     5    1    6 1    
     6    2    7 1    
     7    3    8 1    
     8    3    9 1    
@<TRIPOS>SUBSTRUCTURE
     1 ALLYL       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