struct_002.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_002
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 10:56:36 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:01:03 1999

@<TRIPOS>MOLECULE
struct_002
   40    43     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -8.9316    1.2195   -0.0895 C.2       1 GONATRIENE    0.0000 
      2 C2         -9.4748    0.7399   -1.2134 C.2       1 GONATRIENE    0.0000 
      3 C3         -9.1025   -0.5905   -1.7076 C.2       1 GONATRIENE    0.0000 
      4 C4         -8.2126   -1.4283   -0.8944 C.2       1 GONATRIENE    0.0000 
      5 C5         -7.6618   -0.9514    0.2294 C.2       1 GONATRIENE    0.0000 
      6 C6         -6.7458   -1.7911    1.0864 C.3       1 GONATRIENE    0.0000 
      7 C7         -5.3666   -1.0911    1.1321 C.3       1 GONATRIENE    0.0000 
      8 C8         -5.5159    0.3685    1.6408 C.3       1 GONATRIENE    0.0000 
      9 C9         -6.5084    1.1785    0.7458 C.3       1 GONATRIENE    0.0000 
     10 C10        -7.8955    0.4646    0.7183 C.3       1 GONATRIENE    0.0000 
     11 C11        -6.6024    2.6586    1.2327 C.3       1 GONATRIENE    0.0000 
     12 C12        -5.2105    3.3457    1.3054 C.3       1 GONATRIENE    0.0000 
     13 C13        -4.2895    2.5099    2.2227 C.3       1 GONATRIENE    0.0000 
     14 C14        -4.1390    1.0850    1.6585 C.3       1 GONATRIENE    0.0000 
     15 C15        -3.0483    0.4998    2.5869 C.3       1 GONATRIENE    0.0000 
     16 C16        -2.0847    1.6978    2.8421 C.3       1 GONATRIENE    0.0000 
     17 C17        -2.8180    2.9685    2.3225 C.3       1 GONATRIENE    0.0000 
     18 O18        -9.5354   -0.9983   -2.7734 O.2       1 GONATRIENE    0.0000 
     19 H1         -9.2682    2.1988    0.2520 H         1 GONATRIENE    0.0000 
     20 H2        -10.2062    1.3257   -1.7720 H         1 GONATRIENE    0.0000 
     21 H3         -8.0167   -2.4453   -1.2343 H         1 GONATRIENE    0.0000 
     22 H4         -7.1680   -1.8683    2.1010 H         1 GONATRIENE    0.0000 
     23 H5         -6.6234   -2.8139    0.6943 H         1 GONATRIENE    0.0000 
     24 H6         -4.6984   -1.6622    1.7970 H         1 GONATRIENE    0.0000 
     25 H7         -4.9278   -1.0886    0.1208 H         1 GONATRIENE    0.0000 
     26 H8         -5.9127    0.3375    2.6695 H         1 GONATRIENE    0.0000 
     27 H9         -6.1217    1.1931   -0.2876 H         1 GONATRIENE    0.0000 
     28 H10        -8.2933    0.4053    1.7440 H         1 GONATRIENE    0.0000 
     29 H11        -7.0767    2.6826    2.2272 H         1 GONATRIENE    0.0000 
     30 H12        -7.2154    3.2604    0.5439 H         1 GONATRIENE    0.0000 
     31 H13        -5.3049    4.3668    1.7103 H         1 GONATRIENE    0.0000 
     32 H14        -4.7778    3.4144    0.2940 H         1 GONATRIENE    0.0000 
     33 H15        -4.7186    2.4754    3.2402 H         1 GONATRIENE    0.0000 
     34 H16        -3.7370    1.1291    0.6309 H         1 GONATRIENE    0.0000 
     35 H17        -3.5157    0.1809    3.5336 H         1 GONATRIENE    0.0000 
     36 H18        -2.5354   -0.3677    2.1402 H         1 GONATRIENE    0.0000 
     37 H19        -1.8684    1.7866    3.9202 H         1 GONATRIENE    0.0000 
     38 H20        -1.1272    1.5649    2.3111 H         1 GONATRIENE    0.0000 
     39 H21        -2.6927    3.8441    2.9803 H         1 GONATRIENE    0.0000 
     40 H22        -2.4514    3.2316    1.3160 H         1 GONATRIENE    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1   10 1    
     3    3   18 2    
     4   10    5 1    
     5   10    9 1    
     6    9    8 1    
     7    9   11 1    
     8    1   19 1    
     9   11   12 1    
    10    2   20 1    
    11    4   21 1    
    12   12   13 1    
    13    6   22 1    
    14    6   23 1    
    15   13   14 1    
    16   13   17 1    
    17    7   24 1    
    18   17   16 1    
    19    7   25 1    
    20    8   26 1    
    21   16   15 1    
    22    9   27 1    
    23   10   28 1    
    24   15   14 1    
    25   11   29 1    
    26   11   30 1    
    27   14    8 1    
    28   12   31 1    
    29    8    7 1    
    30   12   32 1    
    31    7    6 1    
    32   13   33 1    
    33   14   34 1    
    34    6    5 1    
    35   15   35 1    
    36   15   36 1    
    37    5    4 2    
    38    4    3 1    
    39   16   37 1    
    40    3    2 1    
    41   16   38 1    
    42   17   39 1    
    43   17   40 1    
@<TRIPOS>SUBSTRUCTURE
     1 GONATRIENE     1 PERM              0 ****  ****    0 ROOT 
@<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