frag_10.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 37 行

#	Name:			methanol
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:48 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 21:50:18 1998

@<TRIPOS>MOLECULE
methanol
    6     5     1     0     3
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          0.4130    0.1800   -0.5021 C.3       1 METHANOL    0.0330 
      2 H2          1.4765    0.3170   -0.3180 H.spc     1 METHANOL    0.0521 
      3 O3         -0.3373    0.9068    0.4744 O.3       1 METHANOL   -0.3982 
      4 H4          0.1667   -0.8777   -0.4352 H.spc     1 METHANOL    0.0521 
      5 H5          0.1667    0.5476   -1.4961 H.spc     1 METHANOL    0.0521 
      6 H6         -1.2873    0.7899    0.3174 H.spc     1 METHANOL    0.2090 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
     3    1    4 1    
     4    1    5 1    
     5    3    6 1    
@<TRIPOS>SUBSTRUCTURE
     1 METHANOL     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
LPF_ATTS        DYNAMIC    ATOMS    <user>   **** ""
(((2)+5)+4)
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
6 1 2 3 4 5 6
LINK_HS         STATIC     ATOMS    <user>   **** 
4 2 4 5 6