61744
  -OEChem-05112423563D

  6  5  0     0  0  0  0  0  0999 V2000
    1.6845    0.1580    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.0954    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.4680   -0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.4054   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.1147    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.1418   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61744

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.3
2 -0.16
3 -0.28
4 -0.01
5 0.36
6 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F13000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.236

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17846495941537681616
20096714 4 16917064486117977648
21015797 1 9366188147721306615

> <PUBCHEM_SHAPE_MULTIPOLES>
60.62
1.92
0.61
0.54
0.19
0.01
0.01
-0.06
-0.23
0.01
0.02
-0.01
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
100.437

> <PUBCHEM_SHAPE_VOLUME>
40.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$