struct_054.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_062
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:51:24 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:56:17 1999

@<TRIPOS>MOLECULE
struct_062
   32    33     2     1     1
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1         -2.3285    0.5782   -0.6038 N.3       1 CYCLOHEXYL    0.0000 
      2 C2         -2.2881   -0.6471    0.2307 C.3       1 CYCLOHEXYL    0.0000 
      3 C3         -1.7336   -1.8358   -0.5930 C.3       1 CYCLOHEXYL    0.0000 
      4 N4         -0.4093   -1.4991   -1.1538 N.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.4484   -0.2791   -1.9858 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -0.9986    0.9162   -1.1685 C.3       1 CYCLOHEXYL    0.0000 
      7 C7         -3.0073    1.7180    0.0607 C.3       1 CYCLOHEXYL    0.0000 
      8 H1         -3.3011   -0.9108    0.5762 H         1 CYCLOHEXYL    0.0000 
      9 C9         -3.2521    2.8302   -0.9243 C.2       1 CYCLOHEXYL    0.0000 
     10 O10        -4.0637    2.7041   -1.8285 O.2       1 CYCLOHEXYL    0.0000 
     11 O11        -2.5130    3.9315   -0.7471 O.3       1 CYCLOHEXYL    0.0000 
     12 C          -2.7139    4.9567   -1.6715 C.ar      2 PHENYL      0.0000 
     13 C          -3.9463    5.6145   -1.7433 C.ar      2 PHENYL      0.0000 
     14 C          -4.1420    6.6329   -2.6807 C.ar      2 PHENYL      0.0000 
     15 C          -3.1027    7.0012   -3.5404 C.ar      2 PHENYL      0.0000 
     16 C          -1.8680    6.3501   -3.4633 C.ar      2 PHENYL      0.0000 
     17 C          -1.6744    5.3294   -2.5279 C.ar      2 PHENYL      0.0000 
     18 H2         -1.6532   -0.4798    1.1163 H         1 CYCLOHEXYL    0.0000 
     19 H3         -1.6539   -2.7363    0.0387 H         1 CYCLOHEXYL    0.0000 
     20 H4         -2.4247   -2.0637   -1.4205 H         1 CYCLOHEXYL    0.0000 
     21 H5          0.3225   -1.3939   -0.3610 H         1 CYCLOHEXYL    0.0000 
     22 H6          0.5634   -0.0537   -2.3626 H         1 CYCLOHEXYL    0.0000 
     23 H7         -1.1009   -0.4605   -2.8552 H         1 CYCLOHEXYL    0.0000 
     24 H8         -0.2967    1.1642   -0.3555 H         1 CYCLOHEXYL    0.0000 
     25 H9         -1.0645    1.7851   -1.8429 H         1 CYCLOHEXYL    0.0000 
     26 H10        -2.4055    2.0744    0.9122 H         1 CYCLOHEXYL    0.0000 
     27 H11        -3.9916    1.4072    0.4442 H         1 CYCLOHEXYL    0.0000 
     28 H12        -4.7503    5.3348   -1.0702 H         2 PHENYL      0.0000 
     29 H13        -5.1007    7.1387   -2.7409 H         2 PHENYL      0.0000 
     30 H14        -3.2541    7.7932   -4.2675 H         2 PHENYL      0.0000 
     31 H15        -1.0599    6.6365   -4.1292 H         2 PHENYL      0.0000 
     32 H16        -0.7170    4.8224   -2.4646 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    2    8 1    
     9    7    9 1    
    10    9   10 2    
    11    9   11 1    
    12   12   13 ar   
    13   12   17 ar   
    14   17   16 ar   
    15   16   15 ar   
    16   15   14 ar   
    17   14   13 ar   
    18   11   12 1    
    19    2   18 1    
    20    3   19 1    
    21    3   20 1    
    22    4   21 1    
    23    5   22 1    
    24    5   23 1    
    25    6   24 1    
    26    6   25 1    
    27    7   26 1    
    28    7   27 1    
    29   13   28 1    
    30   14   29 1    
    31   15   30 1    
    32   16   31 1    
    33   17   32 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL     12 PERM              0 ****  ****    1  
@<TRIPOS>SET
ATOM$CYAN       STATIC     ATOMS    COLORGROUP SYSTEM 
32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \
 20 21 22 23 24 25 26 27 28 29 30 31 32
@<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