frag_43.mol2

药物开发中的基于结构的从头设计代码

#	Name:			o-phthalimide
#	Creating user name:	arthur
#	Creation time:		Mon Jan  4 16:40:33 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Jan  4 16:41:25 1999

@<TRIPOS>MOLECULE
o-phthalimide
   16    17     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C1         -1.8455    2.3534   -0.9617 C.2       1 INDENE      0.0000 
      2 N2         -1.1385    1.2004   -1.0099 N.am      1 INDENE      0.0000 
      3 C3         -2.0005    0.2045   -1.3212 C.2       1 INDENE      0.0000 
      4 C4         -4.6163    0.1369   -1.8108 C.ar      1 INDENE      0.0000 
      5 C5         -5.7414    0.9666   -1.8890 C.ar      1 INDENE      0.0000 
      6 C6         -5.6419    2.3465   -1.6581 C.ar      1 INDENE      0.0000 
      7 C7         -4.4140    2.9405   -1.3417 C.ar      1 INDENE      0.0000 
      8 C8         -3.3010    2.1036   -1.2668 C.ar      1 INDENE      0.0000 
      9 C9         -3.3994    0.7403   -1.4949 C.ar      1 INDENE      0.0000 
     10 O10        -1.7179   -0.9754   -1.4513 O.2       1 INDENE      0.0000 
     11 O11        -1.3980    3.4601   -0.7092 O.2       1 INDENE      0.0000 
     12 H1         -0.1561    1.1019   -0.8451 H.spc     1 INDENE      0.0000 
     13 H7         -4.6881   -0.9301   -1.9883 H.spc     1 INDENE      0.0000 
     14 H8         -6.7057    0.5352   -2.1321 H.spc     1 INDENE      0.0000 
     15 H9         -6.5305    2.9635   -1.7258 H.spc     1 INDENE      0.0000 
     16 H10        -4.3320    4.0064   -1.1624 H.spc     1 INDENE      0.0000 
@<TRIPOS>BOND
     1    4    5 ar   
     2    4    9 ar   
     3    9    3 1    
     4    3   10 2    
     5    9    8 ar   
     6    8    1 1    
     7    8    7 ar   
     8    7    6 ar   
     9    3    2 am   
    10    5    6 ar   
    11    1   11 2    
    12    2   12 1    
    13    1    2 am   
    14    4   13 1    
    15    5   14 1    
    16    6   15 1    
    17    7   16 1    
@<TRIPOS>SUBSTRUCTURE
     1 INDENE      4 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