forbid_008.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 34 行

#	Name:			1-di-I-ethylene
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:44:15 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:46:50 1999

@<TRIPOS>MOLECULE
1-di-I-ethylene
    6     5     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -2.3106    4.6097   -4.0977 C.2       1 <1>         0.0000 
      2 C2         -1.1898    4.5224   -3.3741 C.2       1 <1>         0.0000 
      3 I3         -0.3398    2.6558   -2.9542 I         1 <1>         0.0000 
      4 I4         -0.2594    6.2503   -2.6449 I         1 <1>         0.0000 
      5 H1         -2.7561    5.5789   -4.3185 H         1 <1>         0.0000 
      6 H2         -2.7978    3.7132   -4.4790 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 2    
     2    2    3 1    
     3    2    4 1    
     4    1    5 1    
     5    1    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