10483
  -OEChem-04192400343D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.8616    0.2797    0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.2635    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.0744    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -0.0905   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.6821   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.7091   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    1.6780    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  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
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10483

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.11
2 -0.57
3 0.06
4 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <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>
000028F300000001

> <PUBCHEM_MMFF94_ENERGY>
1.6928

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293558807768907843
20096714 4 18341051912361952841
21015797 1 8718824288546941424
5943 1 17196801083268284254

> <PUBCHEM_SHAPE_MULTIPOLES>
88.38
2.22
1.23
0.68
1.07
0.13
0
-0.48
0
-0.4
0
0.14
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
133.852

> <PUBCHEM_SHAPE_VOLUME>
66.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$