forbid_010.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:49:25 1999

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


@<TRIPOS>ATOM
      1 O1         -1.5335    3.4719   -4.0712 O.2       1 <1>         0.0000 
      2 C2         -1.6165    4.5184   -3.4419 C.2       1 <1>         0.0000 
      3 O3         -2.4182    5.5090   -3.8479 O.3       1 <1>         0.0000 
      4 O4         -0.9087    4.7124   -2.3238 O.3       1 <1>         0.0000 
      5 H1         -2.8942    5.3111   -4.6478 H         1 <1>         0.0000 
      6 H2         -0.3584    3.9728   -2.0875 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 2    
     2    2    3 1    
     3    2    4 1    
     4    3    5 1    
     5    4    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