2758875
  -OEChem-04242409563D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.9441    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.2529    0.1287 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.5149   -1.1493 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.7379    1.0205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.4164   -0.1455 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.8342   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.5821    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
2758875

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.34
2 -0.34
3 -0.34
4 -0.34
5 -0.82
6 -0.82
7 -0.82
8 1.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
002A18DB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5605

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.367

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17987257580394057345
21040471 1 17751064834859002693
24536 1 17989204845514533832
29004967 10 17844553057468463326
5084963 1 18120650503201808296
5943 1 16260926215227401351

> <PUBCHEM_SHAPE_MULTIPOLES>
129.06
1.9
1.13
1.13
0.15
0.07
-0.06
0
0
-0.1
0.06
-0.1
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.781

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
