struct_010.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_012
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:18:04 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:18:32 1999

@<TRIPOS>MOLECULE
struct_012
   14    14     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.7241    1.2295    0.2712 C.3       1 CYCLOHEXYL    0.0000 
      2 O2          0.6392    1.2043   -0.1860 O.3       1 CYCLOHEXYL    0.0000 
      3 C3          1.3432    0.0362    0.2750 C.3       1 CYCLOHEXYL    0.0000 
      4 O4          0.7119   -1.1697   -0.1940 O.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.6472   -1.2814    0.2627 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -1.4469   -0.0477   -0.2192 C.3       1 CYCLOHEXYL    0.0000 
      7 H1         -1.2128    2.1248   -0.1441 H         1 CYCLOHEXYL    0.0000 
      8 H2         -0.7586    1.2973    1.3710 H         1 CYCLOHEXYL    0.0000 
      9 H3          2.3572    0.0687   -0.1493 H         1 CYCLOHEXYL    0.0000 
     10 H4          1.4331    0.0352    1.3735 H         1 CYCLOHEXYL    0.0000 
     11 H5         -1.0802   -2.2022   -0.1587 H         1 CYCLOHEXYL    0.0000 
     12 H6         -0.6772   -1.3586    1.3620 H         1 CYCLOHEXYL    0.0000 
     13 H7         -1.4748   -0.0448   -1.3214 H         1 CYCLOHEXYL    0.0000 
     14 H8         -2.4816   -0.0807    0.1605 H         1 CYCLOHEXYL    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 1    
     5    4    3 1    
     6    3    2 1    
     7    1    7 1    
     8    1    8 1    
     9    3    9 1    
    10    3   10 1    
    11    5   11 1    
    12    5   12 1    
    13    6   13 1    
    14    6   14 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     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