13588
  -OEChem-05042400453D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0200    0.0203    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.2587    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.6889   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0251   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.7922    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -1.2008   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8512    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.8522   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.0104   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.0109    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.4783    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -2.2071    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13588

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.15
12 0.15
2 0.06
3 0.14
4 0.49
5 -0.29
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000351400000001

> <PUBCHEM_MMFF94_ENERGY>
1.9034

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410582777128880236
20096714 4 18266741289985974337
21015797 1 9221785995769114027
21040471 1 18266459802187788705
29004967 10 18261962967107483979
5943 1 12490279378152681791

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.88
1.32
0.6
0.48
0.01
0
0.05
0
-0.24
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.231

> <PUBCHEM_SHAPE_VOLUME>
69.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$