struct_061.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_072
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:20:06 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:21:19 1999

@<TRIPOS>MOLECULE
struct_072
   26    27     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           1.3686    0.1716   -2.5115 C.ar      1 PHENYL      0.0000 
      2 C           2.5786    0.2380   -1.8148 C.ar      1 PHENYL      0.0000 
      3 C           2.8880    1.3667   -1.0468 C.ar      1 PHENYL      0.0000 
      4 C           2.0149    2.4593   -1.0457 C.ar      1 PHENYL      0.0000 
      5 C           0.8147    2.4038   -1.7601 C.ar      1 PHENYL      0.0000 
      6 C           0.4848    1.2539   -2.4831 C.ar      1 PHENYL      0.0000 
      7 N           4.0823    1.4162   -0.2772 N.am      2 NAMIDE      0.0000 
      8 C           4.5007    0.3843    0.4953 C.2       2 NAMIDE      0.0000 
      9 O           5.5936    0.4081    1.0392 O.2       2 NAMIDE      0.0000 
     10 C           3.6422   -0.8406    0.7334 C.ar      3 PHENYL      0.0000 
     11 C           4.2332   -2.1086    0.7158 C.ar      3 PHENYL      0.0000 
     12 C           3.4511   -3.2549    0.8848 C.ar      3 PHENYL      0.0000 
     13 C           2.0716   -3.1381    1.0754 C.ar      3 PHENYL      0.0000 
     14 C           1.4809   -1.8725    1.1232 C.ar      3 PHENYL      0.0000 
     15 C           2.2686   -0.7269    0.9777 C.ar      3 PHENYL      0.0000 
     16 H1          1.1164   -0.7202   -3.0768 H         1 PHENYL      0.0000 
     17 H2          3.2775   -0.5893   -1.8797 H         1 PHENYL      0.0000 
     18 H3          2.2681    3.3523   -0.4835 H         1 PHENYL      0.0000 
     19 H4          0.1382    3.2528   -1.7522 H         1 PHENYL      0.0000 
     20 H5         -0.4556    1.2023   -3.0231 H         1 PHENYL      0.0000 
     21 H6          4.6453    2.2443   -0.3160 H         2 NAMIDE      0.0000 
     22 H7          5.3035   -2.2077    0.5650 H         3 PHENYL      0.0000 
     23 H8          3.9150   -4.2363    0.8663 H         3 PHENYL      0.0000 
     24 H9          1.4605   -4.0284    1.1878 H         3 PHENYL      0.0000 
     25 H10         0.4102   -1.7790    1.2760 H         3 PHENYL      0.0000 
     26 H11         1.8050    0.2501    1.0636 H         3 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    7    8 am   
     8    8    9 2    
     9    3    7 1    
    10   10   11 ar   
    11   10   15 ar   
    12   15   14 ar   
    13   14   13 ar   
    14   13   12 ar   
    15   12   11 ar   
    16    8   10 1    
    17    1   16 1    
    18    2   17 1    
    19    4   18 1    
    20    5   19 1    
    21    6   20 1    
    22    7   21 1    
    23   11   22 1    
    24   12   23 1    
    25   13   24 1    
    26   14   25 1    
    27   15   26 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 NAMIDE      7 PERM              0 ****  ****    2  
     3 PHENYL     10 PERM              0 ****  ****    1  
@<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