struct_049.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_057
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:38:37 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:41:34 1999

@<TRIPOS>MOLECULE
struct_057
   27    28     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          0.9609    0.7737   -0.0003 C.3       1 CYCLOHEXYL    0.0000 
      2 N2          0.3466    2.1003    0.0037 N.am      1 CYCLOHEXYL    0.0000 
      3 C3         -0.4183    2.4654    1.0658 C.2       1 CYCLOHEXYL    0.0000 
      4 N4         -0.4863    1.6749    2.1633 N.am      1 CYCLOHEXYL    0.0000 
      5 C5          0.3208    0.6147    2.3806 C.2       1 CYCLOHEXYL    0.0000 
      6 C6          1.4509    0.4020    1.4140 C.3       1 CYCLOHEXYL    0.0000 
      7 C7          0.4363    3.0097   -1.1406 C.3       1 CYCLOHEXYL    0.0000 
      8 C          -0.9584    3.3240   -1.7001 C.ar      2 PHENYL      0.0000 
      9 C          -1.3587    4.6433   -1.9441 C.ar      2 PHENYL      0.0000 
     10 C          -2.6386    4.9128   -2.4377 C.ar      2 PHENYL      0.0000 
     11 C          -3.5251    3.8636   -2.6945 C.ar      2 PHENYL      0.0000 
     12 C          -3.1292    2.5448   -2.4561 C.ar      2 PHENYL      0.0000 
     13 C          -1.8476    2.2772   -1.9665 C.ar      2 PHENYL      0.0000 
     14 O14        -1.0627    3.5032    1.0378 O.2       1 CYCLOHEXYL    0.0000 
     15 O15         0.1878   -0.1402    3.3314 O.2       1 CYCLOHEXYL    0.0000 
     16 H1          1.8175    0.7254   -0.6921 H         1 CYCLOHEXYL    0.0000 
     17 H2          0.2093    0.0388   -0.3300 H         1 CYCLOHEXYL    0.0000 
     18 H3         -1.1606    1.8979    2.8716 H         1 CYCLOHEXYL    0.0000 
     19 H4          2.2796    1.0665    1.7061 H         1 CYCLOHEXYL    0.0000 
     20 H5          1.8068   -0.6411    1.4389 H         1 CYCLOHEXYL    0.0000 
     21 H6          1.0157    2.5692   -1.9661 H         1 CYCLOHEXYL    0.0000 
     22 H7          0.9561    3.9258   -0.8191 H         1 CYCLOHEXYL    0.0000 
     23 H8         -0.6792    5.4672   -1.7518 H         2 PHENYL      0.0000 
     24 H9         -2.9444    5.9381   -2.6218 H         2 PHENYL      0.0000 
     25 H10        -4.5188    4.0728   -3.0785 H         2 PHENYL      0.0000 
     26 H11        -3.8173    1.7281   -2.6515 H         2 PHENYL      0.0000 
     27 H12        -1.5454    1.2498   -1.7939 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 am   
     5    4    3 am   
     6    3    2 am   
     7    2    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    3   14 2    
    16    5   15 2    
    17    1   16 1    
    18    1   17 1    
    19    4   18 1    
    20    6   19 1    
    21    6   20 1    
    22    7   21 1    
    23    7   22 1    
    24    9   23 1    
    25   10   24 1    
    26   11   25 1    
    27   12   26 1    
    28   13   27 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      8 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