forbid_016.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 43 行

#	Name:			<unnamed>
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:55:13 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:55:36 1999

@<TRIPOS>MOLECULE
****
   10    10     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -4.0189   -2.0260   -3.4849 C.ar      1 <1>         0.0000 
      2 C2         -3.7941   -1.6802   -2.1499 C.ar      1 <1>         0.0000 
      3 C3         -3.0279   -0.5473   -1.8650 C.ar      1 <1>         0.0000 
      4 C4         -2.5112    0.2033   -2.9241 C.ar      1 <1>         0.0000 
      5 N5         -2.7625   -0.1808   -4.1922 N.ar      1 <1>         0.0000 
      6 N6         -3.4937   -1.2619   -4.4641 N.ar      1 <1>         0.0000 
      7 H1         -4.6096   -2.8996   -3.7387 H         1 <1>         0.0000 
      8 H2         -4.2082   -2.2822   -1.3471 H         1 <1>         0.0000 
      9 H3         -2.8370   -0.2548   -0.8372 H         1 <1>         0.0000 
     10 H4         -1.9127    1.0879   -2.7357 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 ar   
     2    2    3 ar   
     3    3    4 ar   
     4    4    5 ar   
     5    5    6 ar   
     6    1    6 ar   
     7    1    7 1    
     8    2    8 1    
     9    3    9 1    
    10    4   10 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