frag_24.mol2

药物开发中的基于结构的从头设计代码

#	Name:			urea
#	Creating user name:	arthur
#	Creation time:		Thu Jan 22 23:02:59 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 22 23:03:27 1998

@<TRIPOS>MOLECULE
urea
    8     7     1     1     2
SMALL
GAST_HUCK
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C1          0.0000    0.4813    0.0000 C.2       1 UREA        0.2523 
      2 O1          0.0000    1.7031    0.0000 O.2       1 UREA       -0.4012 
      3 N1         -1.1704   -0.1974    0.0000 N.am      1 UREA       -0.2872 
      4 N2          1.1704   -0.1974    0.0000 N.am      1 UREA       -0.2872 
      5 H1         -1.1934   -1.1980    0.0000 H.spc     1 UREA        0.1808 
      6 H2         -2.0378    0.3032    0.0000 H.spc     1 UREA        0.1808 
      7 H3          1.1934   -1.1980    0.0000 H.spc     1 UREA        0.1808 
      8 H4          2.0378    0.3031    0.0000 H.spc     1 UREA        0.1808 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 am   
     3    1    4 am   
     4    3    5 1    
     5    3    6 1    
     6    4    7 1    
     7    4    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 UREA        1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
8 1 2 3 4 5 6 7 8
LINK_HS         STATIC     ATOMS    <user>   **** 
4 5 6 7 8
@<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 2 0 0 0 0 0 0 0 0 0 0 0 0