14055
  -OEChem-04192420033D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.8561    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.0006    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  3  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.56
3 0.56
4 -0.18
5 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 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>
000036E700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0776

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8214141854354384016
20096714 4 18271243927714912776
21015797 1 8285038346965114378
5460574 1 8214146256706359938

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.46
0.6
0.6
0.09
0
0
0
0
-0.04
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
137.506

> <PUBCHEM_SHAPE_VOLUME>
47.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$