struct_027.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_029
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:47:27 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:49:38 1999

@<TRIPOS>MOLECULE
struct_029
   21    22     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.4426    0.2167   -0.9468 C.ar      1 PHENYL      0.0000 
      2 C           0.9496   -0.6489    0.0281 C.ar      1 PHENYL      0.0000 
      3 N3          1.5472   -0.1508    1.1311 N.ar      1 PHENYL      0.0000 
      4 C           1.6548    1.1775    1.3413 C.ar      1 PHENYL      0.0000 
      5 C           1.1501    2.0845    0.4055 C.ar      1 PHENYL      0.0000 
      6 C           0.5385    1.5969   -0.7520 C.ar      1 PHENYL      0.0000 
      7 H1         -0.0184   -0.1735   -1.8484 H         1 PHENYL      0.0000 
      8 C           0.8493   -2.1214   -0.1243 C.ar      2 PHENYL      0.0000 
      9 C           1.9677   -2.9197    0.1370 C.ar      2 PHENYL      0.0000 
     10 C           1.8913   -4.3077   -0.0102 C.ar      2 PHENYL      0.0000 
     11 C           0.6948   -4.9022   -0.4209 C.ar      2 PHENYL      0.0000 
     12 C          -0.4262   -4.1076   -0.6770 C.ar      2 PHENYL      0.0000 
     13 C          -0.3510   -2.7203   -0.5220 C.ar      2 PHENYL      0.0000 
     14 H2          2.1371    1.5359    2.2443 H         1 PHENYL      0.0000 
     15 H3          1.2325    3.1535    0.5755 H         1 PHENYL      0.0000 
     16 H4          0.1423    2.2840   -1.4933 H         1 PHENYL      0.0000 
     17 H5          2.9001   -2.4627    0.4536 H         2 PHENYL      0.0000 
     18 H6          2.7615   -4.9241    0.1939 H         2 PHENYL      0.0000 
     19 H7          0.6362   -5.9797   -0.5403 H         2 PHENYL      0.0000 
     20 H8         -1.3562   -4.5685   -0.9955 H         2 PHENYL      0.0000 
     21 H9         -1.2305   -2.1123   -0.7087 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    8    2 1    
     8    8    9 ar   
     9    8   13 ar   
    10   13   12 ar   
    11   12   11 ar   
    12   11   10 ar   
    13   10    9 ar   
    14    1    7 1    
    15    4   14 1    
    16    5   15 1    
    17    6   16 1    
    18    9   17 1    
    19   10   18 1    
    20   11   19 1    
    21   12   20 1    
    22   13   21 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1  
     2 PHENYL      8 PERM              0 ****  ****    1 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