123046
  -OEChem-04252412303D

 11 11  0     0  0  0  0  0  0999 V2000
    1.6913    0.3727    0.0002 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.2712    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    1.0195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    1.4247   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.1951   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -0.5459    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.3549   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    2.5094   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -2.0672   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123046

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.37
10 0.06
11 0.15
2 -0.15
3 -0.14
4 -0.15
5 0.17
6 -0.03
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 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>
1

> <PUBCHEM_CONFORMER_ID>
0001E0A600000001

> <PUBCHEM_MMFF94_ENERGY>
13.7211

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338244876498404900
18185500 45 16610258161678453638
20096714 4 18122908629132776074
21040471 1 18410575054656492512

> <PUBCHEM_SHAPE_MULTIPOLES>
127.33
1.86
1.69
0.63
0.3
0.05
0
-0.09
0
-0.03
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.166

> <PUBCHEM_SHAPE_VOLUME>
75.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$