frag_25.mol2

药物开发中的基于结构的从头设计代码

#	Name:			amidino group
#	Creating user name:	arthur
#	Creation time:		Mon Jan  4 15:21:01 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Jan  4 15:21:27 1999

@<TRIPOS>MOLECULE
amidino group
    8     7     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C          -0.0085    0.0425    0.0000 C.cat     1 CO2         0.0000 
      2 N           1.2979    0.0141    0.0000 N.pl3     1 CO2         0.0000 
      3 N          -0.6863    1.1596    0.0000 N.pl3     1 CO2         0.0000 
      4 H5         -0.5552   -0.9045    0.0000 H.spc     1 CO2         0.0000 
      5 H1          1.8463    0.8874    0.0000 H         1 CO2         0.0000 
      6 H2          1.7969   -0.8893    0.0000 H         1 CO2         0.0000 
      7 H3         -1.7181    1.1400    0.0000 H         1 CO2         0.0000 
      8 H4         -0.2043    2.0712    0.0000 H         1 CO2         0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    3 ar   
     3    1    4 1    
     4    2    5 1    
     5    2    6 1    
     6    3    7 1    
     7    3    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 CO2         1 PERM              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