frag_03.mol2

药物开发中的基于结构的从头设计代码

#	Name:			propane
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:48 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:30:39 1998

@<TRIPOS>MOLECULE
propane
   11    10     1     0     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.0764    0.3784    0.6669 C.3       1 PROPANE    -0.0655 
      2 C2          0.1214   -0.2090   -0.3683 C.3       1 PROPANE    -0.0588 
      3 C3         -1.3191    0.0396    0.0698 C.3       1 PROPANE    -0.0655 
      4 H4          2.1034    0.2012    0.3545 H.spc     1 PROPANE     0.0230 
      5 H5          0.9033    1.4490    0.7537 H.spc     1 PROPANE     0.0230 
      6 H6          0.9033   -0.0962    1.6305 H.spc     1 PROPANE     0.0230 
      7 H7          0.2944   -1.2796   -0.4551 H.spc     1 PROPANE     0.0260 
      8 H8          0.2944    0.2656   -1.3319 H.spc     1 PROPANE     0.0260 
      9 H9         -2.0000   -0.3792   -0.6683 H.spc     1 PROPANE     0.0230 
     10 H10        -1.4922    1.1102    0.1565 H.spc     1 PROPANE     0.0230 
     11 H11        -1.4922   -0.4351    1.0334 H.spc     1 PROPANE     0.0230 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    1    4 1    
     4    1    5 1    
     5    1    6 1    
     6    2    7 1    
     7    2    8 1    
     8    3    9 1    
     9    3   10 1    
    10    3   11 1    
@<TRIPOS>SUBSTRUCTURE
     1 PROPANE     2 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
11 1 2 3 4 5 6 7 8 9 10 11
LINK_HS         STATIC     ATOMS    <user>   **** 
8 4 5 6 7 8 9 10 11