forbid_011.mol2

药物开发中的基于结构的从头设计代码

#	Name:			H-CO-CO-H
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:47:39 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:50:31 1999

@<TRIPOS>MOLECULE
H-CO-CO-H
    6     5     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 O1         -0.9587    3.1340   -3.7554 O.2       1 <1>         0.0000 
      2 C2         -1.3951    4.2258   -3.4288 C.2       1 <1>         0.0000 
      3 C3         -0.8840    4.9026   -2.2251 C.2       1 <1>         0.0000 
      4 O4         -0.0186    4.3787   -1.5427 O.2       1 <1>         0.0000 
      5 H1         -2.1673    4.6953   -4.0372 H         1 <1>         0.0000 
      6 H2         -1.2751    5.8771   -1.9346 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 2    
     2    2    3 1    
     3    3    4 2    
     4    2    5 1    
     5    3    6 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              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