91435
  -OEChem-09272321023D

 11 10  0     1  0  0  0  0  0999 V2000
   -1.1629   -1.2911    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.0234    0.0894 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2213    1.2502    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.0481   -0.3921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5784    1.0496    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.0630   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -0.0868   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.1247    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.0230   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    0.8366   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.2594    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
91435

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
11 0.4
2 -0.9
3 -0.9
4 0.17
6 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001652B00000003

> <PUBCHEM_MMFF94_ENERGY>
7.28

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9510589221847769382
16714656 1 17906742405703163222
20096714 4 18412264995475437869
21015797 1 9222693097035677308
21040471 1 18339081488624672941
24536 1 18339063973679279669
29004967 10 17898300402585174512
5943 1 8517105463159343180

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.95
1.36
0.6
0.12
0.05
-0.03
-0.17
0.12
0.03
0.09
0.06
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.785

> <PUBCHEM_SHAPE_VOLUME>
67.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$