24529
  -OEChem-05122415173D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.1533    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24529

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
2 -0.3
3 0.12
4 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
00005FD100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0089

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.208

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856568229847588
21015797 1 18047755080944435654

> <PUBCHEM_SHAPE_MULTIPOLES>
45.02
1.34
0.64
0.5
0.05
0.04
0
-0.22
0
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
67.594

> <PUBCHEM_SHAPE_VOLUME>
32.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$