frag_37.mol2

药物开发中的基于结构的从头设计代码

#	Name:			F_6
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 16:57:50 1998

@<TRIPOS>MOLECULE
indole
   16    17     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 N1          1.5837    1.0648   -0.0001 N.pl3     1 INDOLE     -0.2799 
      2 C1          2.4164    0.0551   -0.0001 C.2       1 INDOLE      0.0213 
      3 C2          1.7331   -1.1018   -0.0003 C.2       1 INDOLE     -0.0640 
      4 C3         -0.9249   -1.4463    0.0006 C.ar      1 INDOLE     -0.0752 
      5 C4         -2.1088   -0.6969   -0.0004 C.ar      1 INDOLE     -0.0790 
      6 C5         -2.0805    0.7072    0.0002 C.ar      1 INDOLE     -0.0764 
      7 C6         -0.8677    1.4095   -0.0002 C.ar      1 INDOLE     -0.0433 
      8 C7          0.3021    0.6501    0.0000 C.ar      1 INDOLE      0.0635 
      9 C8          0.2715   -0.7311    0.0002 C.ar      1 INDOLE     -0.0279 
     10 H1          1.8725    2.0548    0.0004 H.spc     1 INDOLE      0.2268 
     11 H2          3.5037    0.1339    0.0001 H.spc     1 INDOLE      0.0932 
     12 H3          2.1454   -2.1100   -0.0009 H.spc     1 INDOLE      0.0285 
     13 H4         -0.9318   -2.5309    0.0017 H.spc     1 INDOLE      0.0535 
     14 H5         -3.0642   -1.2123   -0.0017 H.spc     1 INDOLE      0.0515 
     15 H6         -3.0146    1.2603    0.0009 H.spc     1 INDOLE      0.0530 
     16 H7         -0.8359    2.4938   -0.0004 H.spc     1 INDOLE      0.0544 
@<TRIPOS>BOND
     1    2    1 1    
     2    1    8 1    
     3    3    2 2    
     4    9    3 1    
     5    4    5 ar   
     6    4    9 ar   
     7    5    6 ar   
     8    6    7 ar   
     9    7    8 ar   
    10    8    9 ar   
    11    1   10 1    
    12    2   11 1    
    13    3   12 1    
    14    4   13 1    
    15    5   14 1    
    16    6   15 1    
    17    7   16 1    
@<TRIPOS>SUBSTRUCTURE
     1 INDOLE      4 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
LINK_HS         STATIC     ATOMS    <user>   **** 
4 10 11 12 14
@<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 2 0 0 0 0 0 0 0 0 0 0 0 0