86079
  -OEChem-04262407223D

 16 16  0     1  0  0  0  0  0999 V2000
   -0.7653    1.0005   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.8820   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.1892    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.3215   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.1597   -0.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6562   -0.6318    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.6551    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1503    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -2.0804    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -1.8168   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.3208   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -1.2146    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.4135    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.5164   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    1.4716    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.6980    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
16 0.5
2 -0.65
3 -0.57
5 0.34
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001503F00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9237

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10513451367970608759
18185500 45 17546730812184900623
20096714 4 18131913775456420640
21040471 1 18261958444691485517
23552423 10 17895199925808189118
24536 1 17749665306790911302
29004967 10 17677899117667669681
369184 2 14333117551257444822
5084963 1 18260553290290180389

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.57
1.26
0.83
0.48
0.07
-0.01
-0.02
-0.46
-0.04
-0.02
-0.1
-0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.024

> <PUBCHEM_SHAPE_VOLUME>
88.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$