59069648
  -OEChem-04192423253D

 10  9  0     1  0  0  0  0  0999 V2000
    1.8103    0.1583   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.1583   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.5145    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5571    0.5145    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.1605   -0.8764 H   2  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.1513    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    1.1605   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.1513    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.5265   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.5265   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  ISO  1   5   3
M  END
> <PUBCHEM_COMPOUND_CID>
59069648

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.4
2 -0.68
3 0.28
4 0.28
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038554D000000002

> <PUBCHEM_MMFF94_ENERGY>
1.7677

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151174250958157185
20096714 4 18413108385450294344
21015797 1 9294414227609485347
5460574 1 9223234043850522626

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
2.11
0.73
0.56
0
0
0
0
0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
114.288

> <PUBCHEM_SHAPE_VOLUME>
49.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$