Showing structure for FDB029759 (5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone)

93111
  -OEChem-10012103363D

20 20  0     1  0  0  0  0  0999 V2000
   -0.0857    1.2995    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -2.2559   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.2273   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.9427    0.4027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8111    0.1223    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.5196    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.9794    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    0.2566    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    1.7710   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.5902   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    1.0863    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.6777    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.0301    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.6194   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.8380   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.5097   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    0.6844   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.1928   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.5371   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -2.7732   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93111

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
2 -0.53
20 0.45
3 -0.57
4 0.34
5 -0.06
6 0.49
7 0.09
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17

> <PUBCHEM_CONFORMER_ID>
00016BB700000003

> <PUBCHEM_MMFF94_ENERGY>
8.5786

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16824468783793692002
14128692 85 17988354863007490695
15219459 52 18411699876579369486
16945 1 18263650579980217290
18185500 45 17910959045627728067
21040471 1 18340485689474562664
23552423 10 18335703909369035642
241688 4 17474397867819831218
2748010 2 18339932630846752050
29004967 10 18266464200360835707
5084963 1 18201996586602601177

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.37
1.85
0.8
1.58
0.51
-0.05
-1.01
-0.73
-0.7
-0.26
0.17
-0.18
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.153

> <PUBCHEM_SHAPE_VOLUME>
110.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI