5237
  -OEChem-04252414493D

  8  7  0     0  0  0  0  0  0999 V2000
    1.8596    0.0805    0.0064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.7315    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2997   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.7275   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.0789   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.3591    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -1.3359   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -0.2212    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.65
3 -0.57
4 0.4
5 0.66
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000147500000001

> <PUBCHEM_MMFF94_ENERGY>
0.5902

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295300434124046979
20096714 4 17905611003827124248
21015797 1 9655277246749330635
5943 1 15024635929155674681

> <PUBCHEM_SHAPE_MULTIPOLES>
83.89
1.79
1.07
0.55
0.47
0.2
0
-0.21
0
-0.25
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
150.369

> <PUBCHEM_SHAPE_VOLUME>
54.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$