struct_045.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_053
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:30:00 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:31:16 1999

@<TRIPOS>MOLECULE
struct_053
   21    23     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.3861    0.2909   -0.3311 C.ar      1 PHENYL      0.0000 
      2 C           1.7581    0.5017   -0.2047 C.ar      1 PHENYL      0.0000 
      3 C           2.2733    1.7828   -0.0479 C.ar      1 PHENYL      0.0000 
      4 C           1.4288    2.8913   -0.0136 C.ar      1 PHENYL      0.0000 
      5 C           0.0575    2.6358   -0.1445 C.ar      1 PHENYL      0.0000 
      6 N6         -0.4204    1.3763   -0.2958 N.ar      1 PHENYL      0.0000 
      7 C7          2.9387   -0.3889   -0.1934 C.ar      1 PHENYL      0.0000 
      8 C8          4.0264    0.4638   -0.0307 C.ar      1 PHENYL      0.0000 
      9 C9          5.3305   -0.0281    0.0263 C.ar      1 PHENYL      0.0000 
     10 C10         5.5014   -1.4141   -0.0868 C.ar      1 PHENYL      0.0000 
     11 C11         4.4020   -2.2712   -0.2507 C.ar      1 PHENYL      0.0000 
     12 C12         3.0953   -1.7695   -0.3070 C.ar      1 PHENYL      0.0000 
     13 N13         3.6193    1.7491    0.0547 N.pl3     1 PHENYL      0.0000 
     14 H1         -0.0211   -0.7061   -0.4533 H         1 PHENYL      0.0000 
     15 H2          1.8169    3.8969    0.1081 H         1 PHENYL      0.0000 
     16 H3         -0.6448    3.4621   -0.1252 H         1 PHENYL      0.0000 
     17 H4          6.1762    0.6394    0.1533 H         1 PHENYL      0.0000 
     18 H5          6.5029   -1.8313   -0.0469 H         1 PHENYL      0.0000 
     19 H6          4.5654   -3.3411   -0.3353 H         1 PHENYL      0.0000 
     20 H7          2.2383   -2.4224   -0.4334 H         1 PHENYL      0.0000 
     21 H8          4.2336    2.5678    0.1775 H         1 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    2    7 1    
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11   10   11 ar   
    12   11   12 ar   
    13    7   12 ar   
    14    3   13 1    
    15    8   13 1    
    16    1   14 1    
    17    4   15 1    
    18    5   16 1    
    19    9   17 1    
    20   10   18 1    
    21   11   19 1    
    22   12   20 1    
    23   13   21 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              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