NMPC 248-2H-Inden-2-one, 1,4,5,6,7,7a,-hexahydro-7a-methyl-,(S)- (22216641)
  -OEChem-10132317173D

 25 26  0     1  0  0  0  0  0999 V2000
   -3.2591    0.3228    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.7850   -0.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716   -1.1289    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.7158   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.1349    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.4524    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.4457   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.0647    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.4912   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.2727   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.1706    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.2151    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.8057    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.4431    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.8956   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.8754   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.6656    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.1904   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.5310   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.5004    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.4994    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -2.5797   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -1.2414   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.2147   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.3112   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22216641

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.49
2 0.14
25 0.15
4 -0.28
5 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 4 5 10 11 rings
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0152FFC100000001

> <PUBCHEM_MMFF94_ENERGY>
15.4529

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412543184923259067
12423570 1 8593972436863148150
13024252 1 17607789897168538620
15557651 10 16343692218937685224
15775835 57 18342176729947684080
16945 1 18334006194479715592
18185500 45 17834101323199154054
20820808 20 11383820584819585338
21040471 1 18340493390366709564
23235685 24 18272931609175234656
23552423 10 18041561471968592596
241688 4 17404598679170763642
2748010 2 18335138708578145884
29004967 10 14129059201174865474
369184 2 17968083235740179376
5084963 1 18411416202579253936
528862 383 17894906377841842368
68250623 7 18191874628502151002

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.41
1.64
1.02
0.98
0
-0.27
-0.66
1
-0.32
-0.27
-0.21
0.34
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.331

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
