struct_018.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_020
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:27:40 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:29:30 1999

@<TRIPOS>MOLECULE
struct_020
   11    11     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 P1          2.9457    5.2489   -1.9194 P.3       1 <1>         0.0000 
      2 C2          1.8141    4.1732   -2.8598 C.3       1 <1>         0.0000 
      3 C3          2.2867    2.7921   -2.4949 C.2       1 <1>         0.0000 
      4 C4          3.3202    2.6819   -1.6512 C.2       1 <1>         0.0000 
      5 C5          3.9416    3.9464   -1.1231 C.3       1 <1>         0.0000 
      6 H3          1.9159    4.3596   -3.9393 H         1 <1>         0.0000 
      7 H4          0.7741    4.3381   -2.5406 H         1 <1>         0.0000 
      8 H5          1.7956    1.9115   -2.9104 H         1 <1>         0.0000 
      9 H6          3.7069    1.7077   -1.3501 H         1 <1>         0.0000 
     10 H7          4.9961    4.0312   -1.4252 H         1 <1>         0.0000 
     11 H8          3.8520    4.0101   -0.0284 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 2    
     4    4    5 1    
     5    1    5 1    
     6    2    6 1    
     7    2    7 1    
     8    3    8 1    
     9    4    9 1    
    10    5   10 1    
    11    5   11 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