frag_12.mol2

药物开发中的基于结构的从头设计代码

#	Name:			F_4
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 16:54:28 1998

@<TRIPOS>MOLECULE
formaldehyde
    4     3     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 O1         -1.1873    0.0000    0.0000 O.2       1 FORMALDEHYDE   -0.3565 
      2 C1          0.0327    0.0000    0.0000 C.2       1 FORMALDEHYDE    0.0939 
      3 H1          0.5773    0.9431    0.0000 H.spc     1 FORMALDEHYDE    0.1313 
      4 H2          0.5773   -0.9431    0.0000 H.spc     1 FORMALDEHYDE    0.1313 
@<TRIPOS>BOND
     1    2    1 2    
     2    2    3 1    
     3    2    4 1    
@<TRIPOS>SUBSTRUCTURE
     1 FORMALDEHYDE     2 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
4 1 2 3 4
LINK_HS         STATIC     ATOMS    <user>   **** 
2 3 4
@<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