10113
  -OEChem-10181923013D

 10  9  0     0  0  0  0  0  0999 V2000
    1.3125    0.9772   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.9773    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.0274    0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.0275   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.0502   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.0501    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.1390    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -1.7496    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.7497   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -1.1391   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10113

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.37
2 -0.57
3 -0.8
4 -0.8
5 0.63
6 0.63
7 0.37
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000278100000001

> <PUBCHEM_MMFF94_ENERGY>
6.3975

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17762628287127086950
20096714 4 18337969916702414432
21015797 1 9222967962036613825
21040471 1 17844255025266238993
5943 1 13239811274939839174

> <PUBCHEM_SHAPE_MULTIPOLES>
101.78
1.8
1.15
0.76
0
0.05
0
0.04
0
0
0
0
0.01
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.22

> <PUBCHEM_SHAPE_VOLUME>
62.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$