NMPC 176-2,4-Dihydroxy-2,5-dimethyl-3 (2h)- furan-3-one (538757)
  -OEChem-10102317063D

 18 18  0     1  0  0  0  0  0999 V2000
   -0.0856    1.4055   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.4619   -1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.6068    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.9964   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4269   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4076   -0.8865    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.6934   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.6370    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    0.6160    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    1.5230   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.6026    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.1321    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.5539    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.9181    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    2.1884    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.1387   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.1309   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.1814    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
538757

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.14
17 0.4
18 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.62
6 0.49
7 -0.06
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
5 1 5 6 7 8 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>
5

> <PUBCHEM_CONFORMER_ID>
0008388500000002

> <PUBCHEM_MMFF94_ENERGY>
10.4306

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.485

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12283014353836739073
13024252 1 14998223263212230072
16945 1 18410012109293366172
21040471 1 18411422829677011112
23552423 10 18189619504821264870
2748010 2 18408606950285844671
29004967 10 17976272235161582083
369184 2 16516512451669617048
5084963 1 18058151839621683139

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.76
1.79
0.86
0.64
0.65
0
-0.74
-0.15
0.45
-0.06
-0.52
-0.19
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.73

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
