7854
  -OEChem-04252416443D

  9  8  0     0  0  0  0  0  0999 V2000
    1.7563    0.2743    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.6404    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.1283   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.2709   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.2704    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    1.1287   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    0.0962    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    1.1292    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7854

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.2
4 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001EAE00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8496

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222417106911765987
20096714 4 18409730655459221585
21015797 1 8500927463668964019
5460574 1 9295291637951754081

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.24
0.79
0.6
0.14
0.05
0
-0.48
0
-0.15
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
129.457

> <PUBCHEM_SHAPE_VOLUME>
51.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$