9255
  -OEChem-05082400173D

  8  8  0     0  0  0  0  0  0999 V2000
    1.0344   -0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.1478    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.7669    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.0278   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    1.3643    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.9877   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9255

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 -0.01
4 0.08
5 0.33
6 0.15
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000242700000001

> <PUBCHEM_MMFF94_ENERGY>
1.1526

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18050572038372399993
21015797 1 9223231844832587297
21040471 1 18266740362420835361
5943 1 8671573283128322993

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
1.27
1.2
0.58
0.01
0.02
0
-0.02
0
0.02
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
187.523

> <PUBCHEM_SHAPE_VOLUME>
56

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$