7923
  -OEChem-04262415163D

  9  9  0     0  0  0  0  0  0999 V2000
    0.0000    0.9555   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.5567    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.5566   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.2108   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.2107    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.1764   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.1763    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -2.0671   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.0671    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7923

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
2 -0.57
3 -0.57
4 -0.14
5 -0.14
6 0.71
7 0.71
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 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>
00001EF300000001

> <PUBCHEM_MMFF94_ENERGY>
2.6606

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409172142396856260
20096714 4 18411136935126003962
21040471 1 18410856563961163106
23552423 10 18260551168893133182
29004967 10 18040726826694922025

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.31
1.23
0.57
0
0.35
0
-0.7
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.99

> <PUBCHEM_SHAPE_VOLUME>
73

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$