forbid_015.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 47 行

#	Name:			<unnamed>
#	Creating user name:	arthur
#	Creation time:		Fri Jan  8 20:53:10 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  8 20:54:44 1999

@<TRIPOS>MOLECULE
****
   12    12     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.6797   -1.5369   -3.1681 C.3       1 <1>         0.0000 
      2 C2         -3.0222   -1.0654   -2.5611 C.3       1 <1>         0.0000 
      3 C3         -2.3900    0.3160   -2.2691 C.3       1 <1>         0.0000 
      4 C4         -1.1629   -0.0795   -3.1241 C.3       1 <1>         0.0000 
      5 H1         -1.1220   -2.1979   -2.4839 H         1 <1>         0.0000 
      6 H2         -3.8234   -1.0060   -3.3165 H         1 <1>         0.0000 
      7 H3         -2.1333    0.4403   -1.2039 H         1 <1>         0.0000 
      8 H4         -1.1760    0.3978   -4.1181 H         1 <1>         0.0000 
      9 H5         -1.7541   -1.9732   -4.1777 H         1 <1>         0.0000 
     10 H6         -3.3505   -1.6239   -1.6693 H         1 <1>         0.0000 
     11 H7         -2.9622    1.1783   -2.6486 H         1 <1>         0.0000 
     12 H8         -0.1881    0.0529   -2.6268 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 1    
     4    1    4 1    
     5    1    5 1    
     6    2    6 1    
     7    3    7 1    
     8    4    8 1    
     9    1    9 1    
    10    2   10 1    
    11    3   11 1    
    12    4   12 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