13304337
  -OEChem-05072409473D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.7900    0.1709   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.1646   -0.0064 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.5206    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.5143    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.1771   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.1479    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.1835    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.1968   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.6814   -0.8325 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
  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  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
13304337

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.68
2 -0.93
3 0.28
4 -0.07
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 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>
00CB021100000001

> <PUBCHEM_MMFF94_ENERGY>
6.0055

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151172051945438144
20096714 4 18336829787568809733
21015797 1 9293556608592567584
5460574 1 9223236242884327681

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
2.05
0.73
0.56
0.1
0
0
-0.02
-0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
115.912

> <PUBCHEM_SHAPE_VOLUME>
49

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$