96917
  -OEChem-04262413313D

  9  9  0     0  0  0  0  0  0999 V2000
    1.6505    0.7878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.0663   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.1622    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.0632    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -1.1799    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.8996   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -2.1648    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    2.1198   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.6537   -0.0004 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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96917

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.09
2 -0.57
3 -0.44
4 0.62
5 -0.14
6 -0.05
7 0.15
8 0.37
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00017A9500000001

> <PUBCHEM_MMFF94_ENERGY>
5.6093

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294701204444674339
16714656 1 18337398248313405604
20096714 4 18339361967242603048
21015797 1 9222069656868393066
21040471 1 18338516464270456992
29004967 10 18261119555836989673
5943 1 13282496764619860986

> <PUBCHEM_SHAPE_MULTIPOLES>
116.48
2.1
1.3
0.6
0.37
0.13
0
-0.32
0
-0.29
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.709

> <PUBCHEM_SHAPE_VOLUME>
72.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$