7303
  -OEChem-04252420523D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.0181    1.1195   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -1.1196    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -0.0001    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    0.7276    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.7274   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.3016   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.9066    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.3012    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.9063   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7303

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
2 -0.43
3 -0.57
4 0.28
5 0.28
6 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 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>
00001C8700000001

> <PUBCHEM_MMFF94_ENERGY>
5.6969

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9078852782592949055
16714656 1 18410583868034736180
20096714 4 18339364037269224664
21015797 1 9366470735157843915
21040471 1 18195246620221497097
29004967 10 15574715789672964992
5943 1 12459379124309344357

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.92
1.12
0.58
0.53
0
0
0
0
-0.27
0
-0.05
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.5

> <PUBCHEM_SHAPE_VOLUME>
63.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$