15857753
  -OEChem-05032418063D

  9  9  0     1  0  0  0  0  0999 V2000
    0.0869   -1.1517    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.6351    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    0.0048   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6817   -0.0119   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.5237    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.0916   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.6198    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    1.5065   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -0.1600    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15857753

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.3
2 -0.57
3 -0.05
4 0.72
5 0.09
6 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F1F85900000002

> <PUBCHEM_MMFF94_ENERGY>
25.9836

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18343864411413202553
21015797 1 9222937218666068350
21040471 1 18410295817304891669
5943 1 10330793495488827687

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.97
0.91
0.65
0.35
0.16
-0.04
-0.62
0.19
-0.09
0.06
0.08
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
173.116

> <PUBCHEM_SHAPE_VOLUME>
56.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$