177
  -OEChem-04262408433D

  7  6  0     0  0  0  0  0  0999 V2000
    1.1443    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.1493    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.2719    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.1468   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -1.5252   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000000B100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1379

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856564008687845
20096714 4 18411421734391837296
21015797 1 17975980078606383335

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.5
0.68
0.58
0.15
0.04
0
-0.19
0
0.01
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
88.292

> <PUBCHEM_SHAPE_VOLUME>
39.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$