138918
  -OEChem-04192423363D

  6  6  0     0  0  0  0  0  0999 V2000
    0.8676   -1.0076    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.9985   -0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.6873   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    0.6964    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.3749   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    1.3927    0.0015 H   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
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138918

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.11
2 -0.11
3 -0.04
4 -0.04
5 0.15
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 rings

> <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>
00021EA600000001

> <PUBCHEM_MMFF94_ENERGY>
16.2426

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294127259438317762
16714656 1 17620204126401833374
20096714 4 18411705382674623832
21015797 1 9150910372325295201
5943 1 14288752171134925043

> <PUBCHEM_SHAPE_MULTIPOLES>
90.02
1.42
1.41
0.66
0.01
0.02
0
-0.26
0
-0.01
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
149.436

> <PUBCHEM_SHAPE_VOLUME>
63.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$