123834
  -OEChem-05052417013D

 13 13  0     0  0  0  0  0  0999 V2000
    0.3273   -1.1647   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.1647   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.0000    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0002    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -1.2096   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    1.2094   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.0000    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.0002    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.0005    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1229    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2898   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.2883   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    2.1231    0.2714 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
2 -0.43
3 -0.57
5 0.28
6 0.28
7 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E3BA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3785

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410864260663844468
18185500 45 17907014328487952199
20096714 4 18339925913549348267
21040471 1 18266741272822046341
23552423 10 18260554390039548854
29004967 10 17968386713892421809

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.24
1.37
0.62
0.76
0
-0.01
0
-0.2
-0.36
0.12
-0.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.797

> <PUBCHEM_SHAPE_VOLUME>
73.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$