54679224
  -OEChem-04182423023D

 13 13  0     0  0  0  0  0  0999 V2000
    2.7971   -0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.8631    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.2744    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -1.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.5200    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.1370   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    2.1529   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.5654   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    2.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679224

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.14
10 0.15
11 0.15
12 0.37
13 0.45
2 -0.53
3 -0.57
4 -0.54
5 0.08
6 0.14
7 -0.14
8 -0.04
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
034256B800000001

> <PUBCHEM_MMFF94_ENERGY>
17.5283

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339081471613608814
16945 1 18410573946507437895
18185500 45 18266458702618138691
193761 8 18050567640357602342
21040471 1 18194401323339125025
23402655 69 17979335484091402733
23552423 10 18189335852048254262
241688 4 17691695484651599450
2748010 2 18265897041160155039
29004967 10 18336834073925026875
5084963 1 18201997711815460971

> <PUBCHEM_SHAPE_MULTIPOLES>
170.37
3.26
1.68
0.59
0
0.34
0
-0.37
0
-0.44
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.31

> <PUBCHEM_SHAPE_VOLUME>
99.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$