NMPC 435-5-(hydroxymethyl)-2-furancarboxyaldehyde(5-Hydroxymethylfurfural) (237332)
  -OEChem-11112300433D

 15 15  0     0  0  0  0  0  0999 V2000
    0.1235    0.7233   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.7129    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.3318    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.1893   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4420    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.3241   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.0459   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.2892    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    0.7825   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.3528    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.4474   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1895   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -2.0600    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.8629   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4688    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
237332

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
13 0.15
14 0.06
15 0.4
2 -0.68
3 -0.57
4 -0.04
5 -0.15
6 0.46
7 0.05
8 -0.15
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00039F1400000001

> <PUBCHEM_MMFF94_ENERGY>
3.3915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968106334459419145
14325111 11 18410295791714390493
14390081 3 18272652329027084545
20653085 51 16701760270787312569
21040471 1 18408329886335635438
21293036 1 11815891279972710808
23235685 24 18408885135359882508
29004967 10 17749965361980786665

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.19
1.23
0.69
0.56
0.45
0.01
-1.64
0.47
-0.02
0.04
-0.24
-0.04
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.857

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
