67517
  -OEChem-04242421233D

  7  7  0     0  0  0  0  0  0999 V2000
    0.0004   -1.1315   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.3424    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.3433    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.9084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.7345    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.7335   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  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
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67517

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.24
2 -0.41
3 -0.41
4 0.14
5 0.14
6 0.15
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 2 3 4 5 rings

> <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>
000107BD00000001

> <PUBCHEM_MMFF94_ENERGY>
1.4326

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.273

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231849122240865
20096714 4 18339083696185148016
21015797 1 9223228546297762433
5943 1 15164951677291983077

> <PUBCHEM_SHAPE_MULTIPOLES>
87.07
1.26
1.19
0.56
0
0
0
0.01
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
171.689

> <PUBCHEM_SHAPE_VOLUME>
53.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$