6339
  -OEChem-05142415483D

  6  5  0     0  0  0  0  0  0999 V2000
    1.1723    0.2149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -1.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6339

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.15
3 -0.3
4 0.15
5 0.15
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000018C300000001

> <PUBCHEM_MMFF94_ENERGY>
0.7088

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856542565512869
21015797 1 17975700811311441095

> <PUBCHEM_SHAPE_MULTIPOLES>
54.46
1.41
0.68
0.58
0
0.05
0
-0.19
0
-0.02
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
87.037

> <PUBCHEM_SHAPE_VOLUME>
38.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$