59061394
  -OEChem-04262404493D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.8877   -0.0895   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.7195   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -1.3018    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.7525    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.0808    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.3887   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    1.3565    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    0.4856   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.2005   -0.0137 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  1   9   2
M  END
> <PUBCHEM_COMPOUND_CID>
59061394

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
3 -0.57
4 0.34
5 0.66
8 0.4
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385349200000001

> <PUBCHEM_MMFF94_ENERGY>
1.2116

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293555513370788227
20096714 4 18412826910347022096
21015797 1 8862643708026606544
5943 1 12851279252130401370

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.86
1.07
0.55
0.49
0.2
0
-0.2
-0.01
-0.24
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
151.931

> <PUBCHEM_SHAPE_VOLUME>
55.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$