struct_069.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_080
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:44:08 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:45:17 1999

@<TRIPOS>MOLECULE
struct_080
   33    34     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.8856    1.2177    0.1946 C.3       1 CYCLOHEXYL    0.0000 
      2 C2          0.4187    1.1864   -0.6402 C.3       1 CYCLOHEXYL    0.0000 
      3 N3          1.3223    0.1182   -0.1423 N.3       1 CYCLOHEXYL    0.0000 
      4 C4          0.6934   -1.2264   -0.2115 C.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.6153   -1.2552    0.6181 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -1.5896   -0.1590    0.1239 C.3       1 CYCLOHEXYL    0.0000 
      7 C1          2.7518    0.1840   -0.5601 C.3       2 CYCLOHEXYL    0.0000 
      8 C2          3.5240    1.2792    0.2256 C.3       2 CYCLOHEXYL    0.0000 
      9 C3          5.0313    1.2511   -0.1430 C.3       2 CYCLOHEXYL    0.0000 
     10 C4          5.2167    1.4496   -1.6703 C.3       2 CYCLOHEXYL    0.0000 
     11 C5          4.4435    0.3608   -2.4598 C.3       2 CYCLOHEXYL    0.0000 
     12 C6          2.9370    0.3887   -2.0884 C.3       2 CYCLOHEXYL    0.0000 
     13 H1         -1.5620    2.0017   -0.1861 H         1 CYCLOHEXYL    0.0000 
     14 H2         -0.6375    1.4540    1.2426 H         1 CYCLOHEXYL    0.0000 
     15 H3          0.8838    2.1800   -0.5637 H         1 CYCLOHEXYL    0.0000 
     16 H4          0.1657    1.0088   -1.6981 H         1 CYCLOHEXYL    0.0000 
     17 H5          0.4821   -1.4896   -1.2606 H         1 CYCLOHEXYL    0.0000 
     18 H6          1.3556   -2.0015    0.2077 H         1 CYCLOHEXYL    0.0000 
     19 H7         -1.0949   -2.2453    0.5362 H         1 CYCLOHEXYL    0.0000 
     20 H8         -0.3722   -1.0762    1.6788 H         1 CYCLOHEXYL    0.0000 
     21 H9         -1.8911   -0.3711   -0.9153 H         1 CYCLOHEXYL    0.0000 
     22 H10        -2.4971   -0.1508    0.7508 H         1 CYCLOHEXYL    0.0000 
     23 H11         3.2405   -0.7683   -0.2940 H         2 CYCLOHEXYL    0.0000 
     24 H12         3.4011    1.1051    1.3074 H         2 CYCLOHEXYL    0.0000 
     25 H13         3.1336    2.2817   -0.0038 H         2 CYCLOHEXYL    0.0000 
     26 H14         5.5617    2.0508    0.4012 H         2 CYCLOHEXYL    0.0000 
     27 H15         5.4719    0.2867    0.1592 H         2 CYCLOHEXYL    0.0000 
     28 H16         4.8452    2.4467   -1.9593 H         2 CYCLOHEXYL    0.0000 
     29 H17         6.2892    1.3991   -1.9230 H         2 CYCLOHEXYL    0.0000 
     30 H18         4.5615    0.5354   -3.5426 H         2 CYCLOHEXYL    0.0000 
     31 H19         4.8651   -0.6313   -2.2284 H         2 CYCLOHEXYL    0.0000 
     32 H20         2.5204    1.3596   -2.3988 H         2 CYCLOHEXYL    0.0000 
     33 H21         2.4066   -0.4068   -2.6365 H         2 CYCLOHEXYL    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    7    8 1    
     8    7   12 1    
     9   12   11 1    
    10   11   10 1    
    11   10    9 1    
    12    9    8 1    
    13    3    7 1    
    14    1   13 1    
    15    1   14 1    
    16    2   15 1    
    17    2   16 1    
    18    4   17 1    
    19    4   18 1    
    20    5   19 1    
    21    5   20 1    
    22    6   21 1    
    23    6   22 1    
    24    7   23 1    
    25    8   24 1    
    26    8   25 1    
    27    9   26 1    
    28    9   27 1    
    29   10   28 1    
    30   10   29 1    
    31   11   30 1    
    32   11   31 1    
    33   12   32 1    
    34   12   33 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 CYCLOHEXYL     7 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