277
  -OEChem-05062421343D

  7  6  0     0  0  0  0  0  0999 V2000
    0.2895   -1.2791    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    0.4010    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.8489    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.0292   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.4713    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.8590    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -1.8750    0.0002 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  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>
277

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.65
2 -0.57
3 -0.8
4 0.78
5 0.37
6 0.37
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000011500000001

> <PUBCHEM_MMFF94_ENERGY>
2.5076

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9292136039648784131
20096714 4 18411420647775719392
21015797 1 8790882995002485033
5943 1 12903257813729494601

> <PUBCHEM_SHAPE_MULTIPOLES>
65.6
1.15
1.11
0.54
0.11
0.39
0
-0.38
0
-0.05
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
114.875

> <PUBCHEM_SHAPE_VOLUME>
43.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$