NMPC 317-3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one (4H-Pyran-4-one,2,3-dihydro-3,5-dihydro-6-methyl) (2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one) (119838)
  -OEChem-10152314333D

 18 18  0     1  0  0  0  0  0999 V2000
    0.7174   -1.6460    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -0.5487   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.9994   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.8217   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.5519    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6378   -1.6204   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.7759    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.4193    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.7688   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.5794    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.7176    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -2.6070   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.4790   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.1601   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.1071    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    0.3827    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.1043    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6759   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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>
119838

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.14
17 0.4
18 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.34
6 0.28
7 0.49
8 -0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 8 9 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>
18

> <PUBCHEM_CONFORMER_ID>
0001D41E00000001

> <PUBCHEM_MMFF94_ENERGY>
11.6147

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336828602205218397
16945 1 18410014338028133858
18185500 45 17979917438314388735
193761 8 17546446042920723090
21040471 1 17906172854216124792
23552423 10 18046345498706265582
241688 4 18050572832951906058
2748010 2 18124035619993174934
29004967 10 18335145279920527794
5084963 1 18202847655704851714
66348 1 18123467185397892144

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.06
1.93
0.61
0.43
0.49
0.01
-0.44
0.04
-0.05
-0.13
-0.01
-0.05
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.041

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
