24548
  -OEChem-05132405233D

  4  3  0     0  0  0  0  0  0999 V2000
    0.0000   -0.0368   -0.5533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.6853    0.1777 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6866    0.1777 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.3351    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24548

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.75
2 -0.13
3 -0.13
4 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00005FE400000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9938810526512632022
20096714 4 18272932678595821496
21015797 1 9006780933553310559
5943 1 17050712185900151535

> <PUBCHEM_SHAPE_MULTIPOLES>
65.75
1.15
1.14
0.68
0
0.37
0.14
-0.42
-0.13
0
-0.12
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
102.734

> <PUBCHEM_SHAPE_VOLUME>
47.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$