struct_023.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_025
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:39:11 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:40:32 1999

@<TRIPOS>MOLECULE
struct_025
   32    33     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.3861    0.9184   -1.2655 C.3       1 CYCLOHEXYL    0.0000 
      2 O2          0.8910    0.9973   -0.6121 O.3       1 CYCLOHEXYL    0.0000 
      3 C3          0.8176    0.5640    0.7557 C.3       1 CYCLOHEXYL    0.0000 
      4 C4          0.3372   -0.9056    0.8197 C.3       1 CYCLOHEXYL    0.0000 
      5 N5         -0.9721   -1.0529    0.1370 N.3       1 CYCLOHEXYL    0.0000 
      6 C6         -0.9100   -0.5388   -1.2530 C.3       1 CYCLOHEXYL    0.0000 
      7 C7         -1.5442   -2.4176    0.2845 C.3       1 CYCLOHEXYL    0.0000 
      8 C8         -3.0336   -2.5054   -0.1341 C.3       1 CYCLOHEXYL    0.0000 
      9 O9         -3.5648   -3.7688    0.3007 O.3       1 CYCLOHEXYL    0.0000 
     10 C          -4.9130   -3.9469   -0.0084 C.ar      2 PHENYL      0.0000 
     11 C          -5.2787   -4.5633   -1.2083 C.ar      2 PHENYL      0.0000 
     12 C          -6.6301   -4.7376   -1.5211 C.ar      2 PHENYL      0.0000 
     13 C          -7.6153   -4.2968   -0.6325 C.ar      2 PHENYL      0.0000 
     14 C          -7.2493   -3.6831    0.5693 C.ar      2 PHENYL      0.0000 
     15 C          -5.8978   -3.5093    0.8816 C.ar      2 PHENYL      0.0000 
     16 H1         -0.2562    1.2628   -2.3038 H         1 CYCLOHEXYL    0.0000 
     17 H2         -1.1095    1.5873   -0.7706 H         1 CYCLOHEXYL    0.0000 
     18 H3          1.8247    0.6504    1.1935 H         1 CYCLOHEXYL    0.0000 
     19 H4          0.1365    1.2135    1.3300 H         1 CYCLOHEXYL    0.0000 
     20 H5          1.0860   -1.5559    0.3377 H         1 CYCLOHEXYL    0.0000 
     21 H6          0.2592   -1.1926    1.8812 H         1 CYCLOHEXYL    0.0000 
     22 H7         -0.2447   -1.1752   -1.8592 H         1 CYCLOHEXYL    0.0000 
     23 H8         -1.9058   -0.5282   -1.7203 H         1 CYCLOHEXYL    0.0000 
     24 H9         -1.5079   -2.7073    1.3473 H         1 CYCLOHEXYL    0.0000 
     25 H10        -0.9539   -3.1511   -0.2886 H         1 CYCLOHEXYL    0.0000 
     26 H11        -3.1407   -2.4383   -1.2281 H         1 CYCLOHEXYL    0.0000 
     27 H12        -3.5897   -1.6790    0.3381 H         1 CYCLOHEXYL    0.0000 
     28 H13        -4.5115   -4.9050   -1.8954 H         2 PHENYL      0.0000 
     29 H14        -6.9141   -5.2151   -2.4538 H         2 PHENYL      0.0000 
     30 H15        -8.6649   -4.4311   -0.8756 H         2 PHENYL      0.0000 
     31 H16        -8.0143   -3.3417    1.2598 H         2 PHENYL      0.0000 
     32 H17        -5.6105   -3.0347    1.8143 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    3   18 1    
    20    3   19 1    
    21    4   20 1    
    22    4   21 1    
    23    6   22 1    
    24    6   23 1    
    25    7   24 1    
    26    7   25 1    
    27    8   26 1    
    28    8   27 1    
    29   11   28 1    
    30   12   29 1    
    31   13   30 1    
    32   14   31 1    
    33   15   32 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