forbid_012.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:			****
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:51:10 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:52:30 1999

@<TRIPOS>MOLECULE
****
    7     7     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.2514    3.1382   -5.8636 C.3       1 <1>         0.0000 
      2 C2         -0.5447    3.8833   -4.6486 C.3       1 <1>         0.0000 
      3 O3         -0.3338    2.5397   -4.9892 O.3       1 <1>         0.0000 
      4 H1         -0.9268    3.6188   -6.7988 H         1 <1>         0.0000 
      5 H2         -2.3342    3.1114   -5.6691 H         1 <1>         0.0000 
      6 H3         -0.9911    3.9018   -3.6428 H         1 <1>         0.0000 
      7 H4          0.4147    4.4085   -4.7713 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    1    3 1    
     4    1    4 1    
     5    1    5 1    
     6    2    6 1    
     7    2    7 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