forbid_013.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 41 行

#	Name:			****
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:51:10 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:52:57 1999

@<TRIPOS>MOLECULE
****
    9     9     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.5353    2.8044   -5.2238 C.3       1 <1>         0.0000 
      2 C2         -0.4869    3.6364   -4.4563 C.3       1 <1>         0.0000 
      3 C3         -0.1719    2.1808   -4.8593 C.3       1 <1>         0.0000 
      4 H1         -1.6967    3.0625   -6.2821 H         1 <1>         0.0000 
      5 H2         -2.4096    2.4567   -4.6516 H         1 <1>         0.0000 
      6 H3         -0.6859    3.8248   -3.3897 H         1 <1>         0.0000 
      7 H4          0.0270    4.4306   -5.0201 H         1 <1>         0.0000 
      8 H5         -0.1679    1.4315   -4.0524 H         1 <1>         0.0000 
      9 H6          0.5450    2.0373   -5.6829 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    1    3 1    
     4    1    4 1    
     5    1    5 1    
     6    2    6 1    
     7    2    7 1    
     8    3    8 1    
     9    3    9 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