66051
  -OEChem-04242414063D

  6  5  0     0  0  0  0  0  0999 V2000
   -0.5094    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.3698    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.1557   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.15
2 -0.4
3 -0.57
4 0.66
5 0.06
6 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <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>
0001020300000001

> <PUBCHEM_MMFF94_ENERGY>
0.8189

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856564129942182
20096714 4 10159688110149407386
21015797 1 17979071913935789574
5460574 1 18410856546754913670

> <PUBCHEM_SHAPE_MULTIPOLES>
64.71
2.01
0.65
0.53
0.17
0
0
0.12
0
0.03
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
107.969

> <PUBCHEM_SHAPE_VOLUME>
44.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$