struct_017.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_019
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:27:40 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:28:38 1999

@<TRIPOS>MOLECULE
struct_019
   11    11     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 P1          3.0784    5.5923   -2.5395 P.3       1 <1>         0.0000 
      2 C2          1.7595    4.3450   -2.7724 C.3       1 <1>         0.0000 
      3 C3          2.3773    2.9074   -2.6502 C.3       1 <1>         0.0000 
      4 C4          3.3665    2.7012   -1.5057 C.2       1 <1>         0.0000 
      5 C5          4.0171    3.7837   -1.0746 C.2       1 <1>         0.0000 
      6 H3          1.2219    4.5044   -3.7203 H         1 <1>         0.0000 
      7 H4          1.0539    4.4779   -1.9369 H         1 <1>         0.0000 
      8 H5          2.9188    2.6802   -3.5819 H         1 <1>         0.0000 
      9 H6          1.5550    2.1803   -2.5514 H         1 <1>         0.0000 
     10 H7          3.5474    1.7188   -1.0689 H         1 <1>         0.0000 
     11 H8          4.7637    3.8709   -0.2861 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 1    
     4    4    5 2    
     5    1    5 1    
     6    2    6 1    
     7    2    7 1    
     8    3    8 1    
     9    3    9 1    
    10    4   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