123361
  -OEChem-04262420293D

 10 10  0     0  0  0  0  0  0999 V2000
   -1.4948   -0.0001   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    0.0012    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.7498   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -0.7509   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.0002    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    1.2540    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.2540   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.2559   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.2555    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.7775   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123361

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.55
10 0.4
2 0.05
3 -0.2
4 -0.2
5 0.1
6 0.1
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0001E1E100000001

> <PUBCHEM_MMFF94_ENERGY>
5.4038

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8357668799472584126
20096714 4 18190182471480048516
21015797 1 9222356590801232552
5943 1 11522934270768284402

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.44
0.9
0.68
0.44
0
0.04
0
-0.17
-0.27
-0.03
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
137.258

> <PUBCHEM_SHAPE_VOLUME>
50.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$