15817734
  -OEChem-04262408483D

  6  6  0     0  0  0  0  0  0999 V2000
   -0.3651    0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.1648   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.1748    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.1101    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15817734

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.05
2 -0.62
3 0.11
4 0.1
5 0.1
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <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>
00F15C0600000001

> <PUBCHEM_MMFF94_ENERGY>
0.3193

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18410014338043737191

> <PUBCHEM_SHAPE_MULTIPOLES>
50.89
0.92
0.86
0.55
0.16
0.06
0
-0.09
0
-0.1
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
85.227

> <PUBCHEM_SHAPE_VOLUME>
35.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$