struct_003.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_003
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 10:56:36 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:02:13 1999

@<TRIPOS>MOLECULE
struct_003
   44    47     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -8.6138    1.4147    0.1426 C.3       1 GONATRIENE    0.0000 
      2 C2         -8.7673    1.0749   -1.3611 C.3       1 GONATRIENE    0.0000 
      3 C3         -9.0388   -0.4006   -1.5001 C.2       1 GONATRIENE    0.0000 
      4 C4         -8.0657   -1.3427   -0.8399 C.3       1 GONATRIENE    0.0000 
      5 C5         -7.8832   -0.9501    0.6550 C.3       1 GONATRIENE    0.0000 
      6 C6         -6.8656   -1.8610    1.3952 C.3       1 GONATRIENE    0.0000 
      7 C7         -5.4061   -1.5822    0.9566 C.3       1 GONATRIENE    0.0000 
      8 C8         -5.0582   -0.0820    1.1507 C.3       1 GONATRIENE    0.0000 
      9 C9         -6.0409    0.8332    0.3524 C.3       1 GONATRIENE    0.0000 
     10 C10        -7.5073    0.5533    0.8250 C.3       1 GONATRIENE    0.0000 
     11 C11        -5.6343    2.3331    0.5073 C.3       1 GONATRIENE    0.0000 
     12 C12        -4.1547    2.5931    0.1092 C.3       1 GONATRIENE    0.0000 
     13 C13        -3.2423    1.6764    0.9545 C.3       1 GONATRIENE    0.0000 
     14 C14        -3.6005    0.2013    0.6973 C.3       1 GONATRIENE    0.0000 
     15 C15        -2.4674   -0.5273    1.4588 C.3       1 GONATRIENE    0.0000 
     16 C16        -1.2133    0.3663    1.2191 C.3       1 GONATRIENE    0.0000 
     17 C17        -1.7360    1.7015    0.6139 C.3       1 GONATRIENE    0.0000 
     18 O18       -10.0056   -0.8145   -2.1204 O.2       1 GONATRIENE    0.0000 
     19 H1         -9.5787    1.1972    0.6317 H         1 GONATRIENE    0.0000 
     20 H2         -8.4387    2.4921    0.2763 H         1 GONATRIENE    0.0000 
     21 H3         -7.8600    1.3404   -1.9236 H         1 GONATRIENE    0.0000 
     22 H4         -9.6058    1.6524   -1.7840 H         1 GONATRIENE    0.0000 
     23 H5         -8.4502   -2.3738   -0.9023 H         1 GONATRIENE    0.0000 
     24 H6         -7.1293   -1.3063   -1.4113 H         1 GONATRIENE    0.0000 
     25 H7         -8.8648   -1.1142    1.1362 H         1 GONATRIENE    0.0000 
     26 H8         -6.9439   -1.6742    2.4797 H         1 GONATRIENE    0.0000 
     27 H9         -7.1116   -2.9215    1.2200 H         1 GONATRIENE    0.0000 
     28 H10        -4.7350   -2.2037    1.5718 H         1 GONATRIENE    0.0000 
     29 H11        -5.2543   -1.8730   -0.0936 H         1 GONATRIENE    0.0000 
     30 H12        -5.1439    0.1575    2.2240 H         1 GONATRIENE    0.0000 
     31 H13        -5.9345    0.5893   -0.7143 H         1 GONATRIENE    0.0000 
     32 H14        -7.5436    0.7927    1.9023 H         1 GONATRIENE    0.0000 
     33 H15        -5.7937    2.6480    1.5512 H         1 GONATRIENE    0.0000 
     34 H16        -6.2455    2.9757   -0.1448 H         1 GONATRIENE    0.0000 
     35 H17        -3.8856    3.6469    0.2899 H         1 GONATRIENE    0.0000 
     36 H18        -4.0158    2.3813   -0.9636 H         1 GONATRIENE    0.0000 
     37 H19        -3.3669    1.9202    2.0248 H         1 GONATRIENE    0.0000 
     38 H20        -3.5007   -0.0270   -0.3786 H         1 GONATRIENE    0.0000 
     39 H21        -2.7149   -0.5524    2.5334 H         1 GONATRIENE    0.0000 
     40 H22        -2.3219   -1.5624    1.1089 H         1 GONATRIENE    0.0000 
     41 H23        -0.6909    0.5495    2.1732 H         1 GONATRIENE    0.0000 
     42 H24        -0.5021   -0.1149    0.5267 H         1 GONATRIENE    0.0000 
     43 H25        -1.2270    2.5922    1.0173 H         1 GONATRIENE    0.0000 
     44 H26        -1.6120    1.6939   -0.4820 H         1 GONATRIENE    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     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    1   20 1    
    11    2   21 1    
    12   12   13 1    
    13    2   22 1    
    14    4   23 1    
    15   13   14 1    
    16   13   17 1    
    17    4   24 1    
    18   17   16 1    
    19    5   25 1    
    20    6   26 1    
    21   16   15 1    
    22    6   27 1    
    23    7   28 1    
    24   15   14 1    
    25    7   29 1    
    26    8   30 1    
    27   14    8 1    
    28    9   31 1    
    29    8    7 1    
    30   10   32 1    
    31    7    6 1    
    32   11   33 1    
    33   11   34 1    
    34    6    5 1    
    35   12   35 1    
    36   12   36 1    
    37    5    4 1    
    38    4    3 1    
    39   13   37 1    
    40    3    2 1    
    41   14   38 1    
    42   15   39 1    
    43   15   40 1    
    44   16   41 1    
    45   16   42 1    
    46   17   43 1    
    47   17   44 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