forbid_004.mol2

药物开发中的基于结构的从头设计代码

#	Name:			di-I-methane
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:40:57 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:44:03 1999

@<TRIPOS>MOLECULE
di-I-methane
    5     4     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 I1          0.1970    1.8145   -2.2453 I         1 <1>         0.0000 
      2 C2         -0.4566    3.7766   -1.6995 C.3       1 <1>         0.0000 
      3 I3         -2.5915    3.8694   -1.7942 I         1 <1>         0.0000 
      4 H1         -0.0266    4.5128   -2.3945 H         1 <1>         0.0000 
      5 H2         -0.1250    4.0019   -0.6752 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    2    4 1    
     4    2    5 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