24845
  -OEChem-05062422253D

  6  5  0     0  0  0  0  0  0999 V2000
   -0.8087    1.0865   -0.7621 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -0.6594    0.4103 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -1.0863   -0.7623 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.6594    0.4103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    0.3001    0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.3002    0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24845

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.06
2 -0.06
3 -0.06
4 -0.06
5 0.13
6 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000610D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11455904537330213355
20096714 4 14907903811691697322
21015797 1 9295282841795428497
5943 1 16033891559179026487

> <PUBCHEM_SHAPE_MULTIPOLES>
84.42
1.67
1.02
0.76
0
0
-0.1
0
0.21
0
-0.21
0
0
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
145.207

> <PUBCHEM_SHAPE_VOLUME>
53.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$