11724
  -OEChem-04192410503D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.6611    0.6872    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -1.2592    0.0634 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5748    0.6060   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.0395    0.0345 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.0055   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.7291   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -0.7871    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -0.3969   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.27
2 -0.52
3 -0.52
4 1.03
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8674

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.219

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221497927959789627
20096714 4 18410294730704688932
21015797 1 8718244837297500929
5943 1 10738965635260284382

> <PUBCHEM_SHAPE_MULTIPOLES>
80.31
1.98
0.97
0.55
0.46
0.26
-0.01
-0.3
-0.19
-0.16
0.03
0.06
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
138.918

> <PUBCHEM_SHAPE_VOLUME>
54.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$