struct_022.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_024
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:37:45 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:38:59 1999

@<TRIPOS>MOLECULE
struct_024
   32    34     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.4664    1.3610    0.0426 C.3       1 CYCLOHEXYL    0.0000 
      2 N2          0.6955    1.5169   -0.8520 N.3       1 CYCLOHEXYL    0.0000 
      3 C3          1.7105    0.4726   -0.5611 C.3       1 CYCLOHEXYL    0.0000 
      4 C4          1.1189   -0.9608   -0.7068 C.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.1897   -1.1324    0.1162 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -1.1304    0.0202   -0.2993 C.3       1 CYCLOHEXYL    0.0000 
      7 C7         -1.6831    2.2264   -0.1210 C.2       1 CYCLOHEXYL    0.0000 
      8 O8         -2.8219    1.5378    0.0597 O.3       1 CYCLOHEXYL    0.0000 
      9 C9         -2.4816    0.1833    0.4200 C.3       1 CYCLOHEXYL    0.0000 
     10 N10        -1.6152    3.4640   -0.4011 N.2       1 CYCLOHEXYL    0.0000 
     11 C          -3.5070   -0.8545   -0.0510 C.ar      2 PHENYL      0.0000 
     12 C          -3.6387   -2.0703    0.6292 C.ar      2 PHENYL      0.0000 
     13 C          -4.5781   -3.0161    0.2084 C.ar      2 PHENYL      0.0000 
     14 C          -5.3895   -2.7512   -0.8982 C.ar      2 PHENYL      0.0000 
     15 C          -5.2568   -1.5409   -1.5845 C.ar      2 PHENYL      0.0000 
     16 C          -4.3155   -0.5969   -1.1637 C.ar      2 PHENYL      0.0000 
     17 H1         -0.1638    1.4236    1.1025 H         1 CYCLOHEXYL    0.0000 
     18 H2          1.1208    2.5069   -0.7412 H         1 CYCLOHEXYL    0.0000 
     19 H3          2.5544    0.5872   -1.2615 H         1 CYCLOHEXYL    0.0000 
     20 H4          2.1014    0.5989    0.4630 H         1 CYCLOHEXYL    0.0000 
     21 H5          0.8952   -1.1363   -1.7724 H         1 CYCLOHEXYL    0.0000 
     22 H6          1.8615   -1.7116   -0.3892 H         1 CYCLOHEXYL    0.0000 
     23 H7         -0.6612   -2.1046   -0.1013 H         1 CYCLOHEXYL    0.0000 
     24 H8          0.0262   -1.0827    1.1955 H         1 CYCLOHEXYL    0.0000 
     25 H9         -1.3229   -0.0348   -1.3865 H         1 CYCLOHEXYL    0.0000 
     26 H10        -2.3466    0.1339    1.5136 H         1 CYCLOHEXYL    0.0000 
     27 H11        -2.4553    4.0126   -0.5046 H         1 CYCLOHEXYL    0.0000 
     28 H12        -3.0101   -2.2857    1.4874 H         2 PHENYL      0.0000 
     29 H13        -4.6775   -3.9568    0.7412 H         2 PHENYL      0.0000 
     30 H14        -6.1210   -3.4841   -1.2243 H         2 PHENYL      0.0000 
     31 H15        -5.8852   -1.3342   -2.4454 H         2 PHENYL      0.0000 
     32 H16        -4.2158    0.3362   -1.7085 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    1    7 1    
     8    7    8 1    
     9    8    9 1    
    10    6    9 1    
    11    7   10 2    
    12   11   12 ar   
    13   11   16 ar   
    14   16   15 ar   
    15   15   14 ar   
    16   14   13 ar   
    17   13   12 ar   
    18    9   11 1    
    19    1   17 1    
    20    2   18 1    
    21    3   19 1    
    22    3   20 1    
    23    4   21 1    
    24    4   22 1    
    25    5   23 1    
    26    5   24 1    
    27    6   25 1    
    28    9   26 1    
    29   10   27 1    
    30   12   28 1    
    31   13   29 1    
    32   14   30 1    
    33   15   31 1    
    34   16   32 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL     11 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