56604079
  -OEChem-12282221563D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.4214    1.4005    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -2.1225    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    1.2177    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.0554   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.1446    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.7940   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.0683   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.2622   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.0151   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.4629   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    2.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -2.5715    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    1.0934    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
11 0.15
12 0.45
13 0.5
2 -0.51
3 -0.65
4 -0.57
5 0.05
6 0.06
7 -0.15
8 -0.01
9 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
035FB5AF00000001

> <PUBCHEM_MMFF94_ENERGY>
6.923

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18120374508276014462
21040471 1 18410575071788849956
23552423 10 18260831522550881766
2748010 2 18409730634142653797
29004967 10 18189341332183872529
369184 2 18342171163511591857
5084963 1 18130220441650280289

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.86
1.68
0.57
0.88
0.44
0
-0.38
0
-0.16
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.874

> <PUBCHEM_SHAPE_VOLUME>
92

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$