frag_16.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:			formic acid
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:14:10 1998

@<TRIPOS>MOLECULE
formic acid
    5     4     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1         -0.4177   -0.0446    0.0000 C.2       1 FORMIC_ACID    0.2254 
      2 O1         -0.6604    1.1529    0.0000 O.2       1 FORMIC_ACID   -0.3550 
      3 O2          0.8316   -0.5209    0.0000 O.3       1 FORMIC_ACID   -0.2943 
      4 H1         -1.2486   -0.7486    0.0000 H.spc     1 FORMIC_ACID    0.1695 
      5 H2          1.4952    0.1613    0.0000 H.spc     1 FORMIC_ACID    0.2544 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
     4    3    5 1    
@<TRIPOS>SUBSTRUCTURE
     1 FORMIC_ACID     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
5 1 2 3 4 5
LINK_HS         STATIC     ATOMS    <user>   **** 
2 4 5
@<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 2 0 0 0 0 0 0 0 0 0 0 0 0