struct_067.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_078
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:41:18 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:42:10 1999

@<TRIPOS>MOLECULE
struct_078
   14    14     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          5.5136    4.4331   -2.7162 C.2       1 <1>         0.0000 
      2 C2          6.2482    3.9190   -1.5467 C.2       1 <1>         0.0000 
      3 C3          6.8238    2.5720   -1.3859 C.2       1 <1>         0.0000 
      4 C4          6.8053    1.5477   -2.2466 C.2       1 <1>         0.0000 
      5 C5          6.2064    1.4796   -3.5920 C.2       1 <1>         0.0000 
      6 C6          5.5413    2.4244   -4.2673 C.2       1 <1>         0.0000 
      7 C7          5.2173    3.8035   -3.8591 C.2       1 <1>         0.0000 
      8 O8          6.3956    4.6911   -0.6118 O.2       1 <1>         0.0000 
      9 H1          5.1716    5.4667   -2.6239 H         1 <1>         0.0000 
     10 H2          7.3296    2.4011   -0.4326 H         1 <1>         0.0000 
     11 H3          7.2983    0.6286   -1.9207 H         1 <1>         0.0000 
     12 H4          6.3310    0.5177   -4.0954 H         1 <1>         0.0000 
     13 H5          5.1819    2.1499   -5.2622 H         1 <1>         0.0000 
     14 H6          4.6584    4.3786   -4.6013 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 2    
     4    4    5 1    
     5    5    6 2    
     6    6    7 1    
     7    1    7 2    
     8    2    8 2    
     9    1    9 1    
    10    3   10 1    
    11    4   11 1    
    12    5   12 1    
    13    6   13 1    
    14    7   14 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