9737
  -OEChem-05092406223D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.3477    0.5735   -0.1546 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.5592    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.5880   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.5447    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.4808    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.5726   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.4789    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    1.3429   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9737

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.68
3 0.28
4 0.34
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 donor

> <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>
0000260900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6002

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10878624635910908883
20096714 4 18411702066928177344
21015797 1 9007061257452509419
5943 1 13868251761595651298

> <PUBCHEM_SHAPE_MULTIPOLES>
69.18
1.61
0.87
0.62
0.05
0.05
-0.01
-0.33
-0.01
0
0.01
0
0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
113.472

> <PUBCHEM_SHAPE_VOLUME>
48.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$