struct_008.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_008
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:08:59 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:10:32 1999

@<TRIPOS>MOLECULE
struct_008
   39    41     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.7328    1.2615   -0.0276 C.3       1 CYCLOHEXYL    0.0000 
      2 C2          0.7980    1.2297   -0.2597 C.3       1 CYCLOHEXYL    0.0000 
      3 N3          1.3485   -0.0643    0.2186 N.3       1 CYCLOHEXYL    0.0000 
      4 C4          0.7185   -1.2025   -0.4982 C.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.8126   -1.1795   -0.2668 C.3       1 CYCLOHEXYL    0.0000 
      6 N6         -1.3788    0.1148   -0.6981 N.3       1 CYCLOHEXYL    0.0000 
      7 C7          2.8332   -0.1154    0.2468 C.3       1 CYCLOHEXYL    0.0000 
      8 C           3.3787   -1.4120    0.8640 C.ar      2 PHENYL      0.0000 
      9 C           4.5229   -2.0214    0.3357 C.ar      2 PHENYL      0.0000 
     10 C           5.0202   -3.2009    0.8975 C.ar      2 PHENYL      0.0000 
     11 C           4.3786   -3.7771    1.9970 C.ar      2 PHENYL      0.0000 
     12 C           3.2380   -3.1719    2.5312 C.ar      2 PHENYL      0.0000 
     13 C           2.7397   -1.9953    1.9644 C.ar      2 PHENYL      0.0000 
     14 C           3.4575    0.9959    1.1039 C.ar      3 PHENYL      0.0000 
     15 C           2.8474    1.3955    2.2988 C.ar      3 PHENYL      0.0000 
     16 C           3.4176    2.4022    3.0831 C.ar      3 PHENYL      0.0000 
     17 C           4.6018    3.0211    2.6744 C.ar      3 PHENYL      0.0000 
     18 C           5.2148    2.6283    1.4817 C.ar      3 PHENYL      0.0000 
     19 C           4.6457    1.6174    0.7018 C.ar      3 PHENYL      0.0000 
     20 H1         -1.1605    2.2043   -0.4079 H         1 CYCLOHEXYL    0.0000 
     21 H2         -0.9396    1.2067    1.0536 H         1 CYCLOHEXYL    0.0000 
     22 H3          1.2356    2.0855    0.2768 H         1 CYCLOHEXYL    0.0000 
     23 H4          1.0134    1.3620   -1.3327 H         1 CYCLOHEXYL    0.0000 
     24 H5          0.9318   -1.1378   -1.5778 H         1 CYCLOHEXYL    0.0000 
     25 H6          1.0963   -2.1725   -0.1406 H         1 CYCLOHEXYL    0.0000 
     26 H7         -1.2980   -2.0011   -0.8198 H         1 CYCLOHEXYL    0.0000 
     27 H8         -1.0219   -1.3220    0.8058 H         1 CYCLOHEXYL    0.0000 
     28 H9         -1.3096    0.2180   -1.7749 H         1 CYCLOHEXYL    0.0000 
     29 H10         3.1774   -0.0226   -0.7963 H         1 CYCLOHEXYL    0.0000 
     30 H11         5.0349   -1.5810   -0.5139 H         2 PHENYL      0.0000 
     31 H12         5.9059   -3.6697    0.4799 H         2 PHENYL      0.0000 
     32 H13         4.7651   -4.6922    2.4350 H         2 PHENYL      0.0000 
     33 H14         2.7384   -3.6163    3.3865 H         2 PHENYL      0.0000 
     34 H15         1.8497   -1.5400    2.3851 H         2 PHENYL      0.0000 
     35 H16         1.9243    0.9285    2.6249 H         3 PHENYL      0.0000 
     36 H17         2.9399    2.7041    4.0102 H         3 PHENYL      0.0000 
     37 H18         5.0443    3.8047    3.2817 H         3 PHENYL      0.0000 
     38 H19         6.1342    3.1086    1.1611 H         3 PHENYL      0.0000 
     39 H20         5.1360    1.3172   -0.2187 H         3 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    3    7 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    7    8 1    
    15   14   15 ar   
    16   14   19 ar   
    17   19   18 ar   
    18   18   17 ar   
    19   17   16 ar   
    20   16   15 ar   
    21    7   14 1    
    22    1   20 1    
    23    1   21 1    
    24    2   22 1    
    25    2   23 1    
    26    4   24 1    
    27    4   25 1    
    28    5   26 1    
    29    5   27 1    
    30    6   28 1    
    31    7   29 1    
    32    9   30 1    
    33   10   31 1    
    34   11   32 1    
    35   12   33 1    
    36   13   34 1    
    37   15   35 1    
    38   16   36 1    
    39   17   37 1    
    40   18   38 1    
    41   19   39 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    2 ROOT 
     2 PHENYL      8 PERM              0 ****  ****    1  
     3 PHENYL     14 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