struct_044.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_051
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:23:41 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:24:05 1999

@<TRIPOS>MOLECULE
struct_051
    7     7     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.7442    3.3583   -1.6464 C.3       1 <1>         0.0000 
      2 O2         -2.6628    2.4201   -2.1381 O.3       1 <1>         0.0000 
      3 C3         -1.3598    2.1046   -2.5473 C.3       1 <1>         0.0000 
      4 H1         -1.9994    4.3327   -2.0899 H         1 <1>         0.0000 
      5 H2         -1.7667    3.2962   -0.5478 H         1 <1>         0.0000 
      6 H3         -0.7152    1.4384   -1.9544 H         1 <1>         0.0000 
      7 H4         -0.9489    2.4761   -3.4982 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    3    6 1    
     7    3    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