24478
  -OEChem-04162419033D

  7  6  0     0  0  0  0  0  0999 V2000
    0.0539    0.0001    0.0694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.0001   -0.3618 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.3034   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.3017   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    0.0017    1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.2920   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.2883   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.23
2 -0.71
3 -0.68
4 -0.68
5 -0.65
6 0.5
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 2 3 4 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>
00005F9E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0465

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 12180433234822636735
21015797 1 12052167446588931867
24536 1 13695859286769699159
5943 1 11345147234712972955

> <PUBCHEM_SHAPE_MULTIPOLES>
92.99
1.55
1.13
1.1
1.05
0
0.39
0
-0.16
-0.38
-0.38
-0.25
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
147.592

> <PUBCHEM_SHAPE_VOLUME>
67.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$