3080609
  -OEChem-10081919523D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.4546   -0.8687    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.2897   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.0550    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.0858   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.5618   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.5426   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.4972    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.5138   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080609

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
3 -0.85
4 0.72
5 0.39
6 0.06
7 0.5
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 1 2 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
002F01A100000001

> <PUBCHEM_MMFF94_ENERGY>
5.3542

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655311323051603047
20096714 4 17979073786599734768
21015797 1 9655281636200632431
5943 1 13557456108480873985

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.84
1.04
0.57
0.58
0.18
-0.02
-0.18
0.12
-0.35
-0.01
0.03
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
157.121

> <PUBCHEM_SHAPE_VOLUME>
54.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$