56610972
  -OEChem-04232416463D

  9  8  0     1  0  0  0  0  0999 V2000
    1.8877   -0.0893    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.7196    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.3018   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.7524   -0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4994   -0.0808   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.3887    0.8773 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7779    1.3562   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    0.4860    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.2006    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  1   6   2
M  END
> <PUBCHEM_COMPOUND_CID>
56610972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
3 -0.57
4 0.34
5 0.66
8 0.4
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
035FD09C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2122

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221586979774710150
16714656 1 18334584494862647732
20096714 4 18408886226244756280
21015797 1 9581038208751718485
5460574 1 9295288339427582656
5943 1 13106784799280106591

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.86
1.07
0.55
0.49
0.2
0
-0.2
-0.01
-0.24
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
151.962

> <PUBCHEM_SHAPE_VOLUME>
55.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$