6420096
  -OEChem-04242423523D

  8  7  0     0  0  0  0  0  0999 V2000
    1.1820   -0.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.1757    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.1757   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.8761    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.8761   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.99
3 0.55
6 0.36
7 0.36
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor

> <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>
0061F68000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6739

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18125156297198433125

> <PUBCHEM_SHAPE_MULTIPOLES>
50.89
1.39
0.7
0.55
0.03
0.09
0
-0.25
0
-0.01
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
76.907

> <PUBCHEM_SHAPE_VOLUME>
36.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$