struct_011.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_013
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:18:52 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:19:50 1999

@<TRIPOS>MOLECULE
struct_013
   26    27     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.5016    0.9044    1.1722 C.3       1 CYCLOHEXYL    0.0000 
      2 N2          0.7647    1.2135    0.4760 N.3       1 CYCLOHEXYL    0.0000 
      3 C3          1.5658    0.0050    0.1908 C.3       1 CYCLOHEXYL    0.0000 
      4 C4          0.7337   -0.9702   -0.6756 C.3       1 CYCLOHEXYL    0.0000 
      5 N5         -0.5467   -1.2771   -0.0038 N.3       1 CYCLOHEXYL    0.0000 
      6 C6         -1.3384   -0.0683    0.3077 C.3       1 CYCLOHEXYL    0.0000 
      7 C          -1.2393   -2.4492   -0.3885 C.ar      2 PHENYL      0.0000 
      8 C          -1.2934   -3.5396    0.4836 C.ar      2 PHENYL      0.0000 
      9 C          -1.9763   -4.7009    0.1109 C.ar      2 PHENYL      0.0000 
     10 C          -2.6058   -4.7710   -1.1355 C.ar      2 PHENYL      0.0000 
     11 C          -2.5515   -3.6802   -2.0085 C.ar      2 PHENYL      0.0000 
     12 C          -1.8681   -2.5193   -1.6352 C.ar      2 PHENYL      0.0000 
     13 H1         -1.0715    1.8341    1.3364 H         1 CYCLOHEXYL    0.0000 
     14 H2         -0.2966    0.4424    2.1526 H         1 CYCLOHEXYL    0.0000 
     15 H3          1.3468    1.9278    1.0476 H         1 CYCLOHEXYL    0.0000 
     16 H4          2.4836    0.2874   -0.3513 H         1 CYCLOHEXYL    0.0000 
     17 H5          1.8549   -0.4934    1.1314 H         1 CYCLOHEXYL    0.0000 
     18 H6          0.5342   -0.5185   -1.6608 H         1 CYCLOHEXYL    0.0000 
     19 H7          1.3065   -1.8997   -0.8289 H         1 CYCLOHEXYL    0.0000 
     20 H8         -1.6384    0.4278   -0.6295 H         1 CYCLOHEXYL    0.0000 
     21 H9         -2.2505   -0.3516    0.8584 H         1 CYCLOHEXYL    0.0000 
     22 H10        -0.8035   -3.4807    1.4501 H         2 PHENYL      0.0000 
     23 H11        -2.0178   -5.5477    0.7890 H         2 PHENYL      0.0000 
     24 H12        -3.1368   -5.6724   -1.4255 H         2 PHENYL      0.0000 
     25 H13        -3.0402   -3.7348   -2.9764 H         2 PHENYL      0.0000 
     26 H14        -1.8257   -1.6732   -2.3131 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 1    
     5    4    3 1    
     6    3    2 1    
     7    7    8 ar   
     8    7   12 ar   
     9   12   11 ar   
    10   11   10 ar   
    11   10    9 ar   
    12    9    8 ar   
    13    5    7 1    
    14    1   13 1    
    15    1   14 1    
    16    2   15 1    
    17    3   16 1    
    18    3   17 1    
    19    4   18 1    
    20    4   19 1    
    21    6   20 1    
    22    6   21 1    
    23    8   22 1    
    24    9   23 1    
    25   10   24 1    
    26   11   25 1    
    27   12   26 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      7 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