struct_024.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_026
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:41:00 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:43:15 1999

@<TRIPOS>MOLECULE
struct_026
   34    35     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.0928    0.6679   -1.1772 C.3       1 CYCLOHEXYL    0.0000 
      2 C2          0.6983    1.2004    0.0422 C.3       1 CYCLOHEXYL    0.0000 
      3 C3         -0.0171    0.7647    1.3437 C.3       1 CYCLOHEXYL    0.0000 
      4 C4         -0.1679   -0.7770    1.3832 C.3       1 CYCLOHEXYL    0.0000 
      5 N5         -0.8928   -1.2626    0.1827 N.3       1 CYCLOHEXYL    0.0000 
      6 C6         -0.2285   -0.8722   -1.0863 C.3       1 CYCLOHEXYL    0.0000 
      7 C7         -1.3124   -2.6881    0.2371 C.3       1 CYCLOHEXYL    0.0000 
      8 C8         -2.7143   -2.8600   -0.3973 C.3       1 CYCLOHEXYL    0.0000 
      9 O9         -3.1266   -4.2292   -0.2514 O.3       1 CYCLOHEXYL    0.0000 
     10 C          -4.3912   -4.4918   -0.7770 C.ar      2 PHENYL      0.0000 
     11 C          -4.5206   -4.9343   -2.0964 C.ar      2 PHENYL      0.0000 
     12 C          -5.7882   -5.1943   -2.6255 C.ar      2 PHENYL      0.0000 
     13 C          -6.9263   -5.0124   -1.8340 C.ar      2 PHENYL      0.0000 
     14 C          -6.7966   -4.5721   -0.5134 C.ar      2 PHENYL      0.0000 
     15 C          -5.5287   -4.3129    0.0153 C.ar      2 PHENYL      0.0000 
     16 H1          0.4248    0.9482   -2.1102 H         1 CYCLOHEXYL    0.0000 
     17 H2         -1.0991    1.1183   -1.1911 H         1 CYCLOHEXYL    0.0000 
     18 H3          0.7622    2.3007   -0.0022 H         1 CYCLOHEXYL    0.0000 
     19 H4          1.7236    0.7950    0.0278 H         1 CYCLOHEXYL    0.0000 
     20 H5          0.5561    1.1114    2.2201 H         1 CYCLOHEXYL    0.0000 
     21 H6         -1.0183    1.2254    1.3819 H         1 CYCLOHEXYL    0.0000 
     22 H7          0.8232   -1.2565    1.4396 H         1 CYCLOHEXYL    0.0000 
     23 H8         -0.7268   -1.0295    2.2994 H         1 CYCLOHEXYL    0.0000 
     24 H9          0.7700   -1.3362   -1.1441 H         1 CYCLOHEXYL    0.0000 
     25 H10        -0.8111   -1.2141   -1.9557 H         1 CYCLOHEXYL    0.0000 
     26 H11        -1.3918   -3.0473    1.2760 H         1 CYCLOHEXYL    0.0000 
     27 H12        -0.5848   -3.3357   -0.2789 H         1 CYCLOHEXYL    0.0000 
     28 H13        -2.6938   -2.5965   -1.4661 H         1 CYCLOHEXYL    0.0000 
     29 H14        -3.4242   -2.1930    0.1191 H         1 CYCLOHEXYL    0.0000 
     30 H15        -3.6352   -5.0746   -2.7078 H         2 PHENYL      0.0000 
     31 H16        -5.8887   -5.5372   -3.6507 H         2 PHENYL      0.0000 
     32 H17        -7.9110   -5.2132   -2.2449 H         2 PHENYL      0.0000 
     33 H18        -7.6803   -4.4315    0.1016 H         2 PHENYL      0.0000 
     34 H19        -5.4248   -3.9725    1.0405 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    5    7 1    
     8    7    8 1    
     9    8    9 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    9   10 1    
    17    1   16 1    
    18    1   17 1    
    19    2   18 1    
    20    2   19 1    
    21    3   20 1    
    22    3   21 1    
    23    4   22 1    
    24    4   23 1    
    25    6   24 1    
    26    6   25 1    
    27    7   26 1    
    28    7   27 1    
    29    8   28 1    
    30    8   29 1    
    31   11   30 1    
    32   12   31 1    
    33   13   32 1    
    34   14   33 1    
    35   15   34 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 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