frag_04.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 39 行

#	Name:			ethylene
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:09:16 1998

@<TRIPOS>MOLECULE
ethylene
    6     5     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1         -0.6687    0.0000    0.0000 C.2       1 ETHYLENE   -0.1058 
      2 C2          0.6687    0.0000    0.0000 C.2       1 ETHYLENE   -0.1058 
      3 H1         -1.2258    0.9370    0.0000 H.spc     1 ETHYLENE    0.0529 
      4 H2         -1.2258   -0.9370    0.0000 H.spc     1 ETHYLENE    0.0529 
      5 H3          1.2258    0.9370    0.0000 H.spc     1 ETHYLENE    0.0529 
      6 H4          1.2258   -0.9370    0.0000 H.spc     1 ETHYLENE    0.0529 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
     4    2    5 1    
     5    2    6 1    
@<TRIPOS>SUBSTRUCTURE
     1 ETHYLENE     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
6 1 2 3 4 5 6
LINK_HS         STATIC     ATOMS    <user>   **** 
4 3 4 5 6
@<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