7861
  -OEChem-04252411483D

 10  9  0     0  0  0  0  0  0999 V2000
    0.5506    0.5121    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -0.2328   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -0.2973    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0179   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.4751   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.8861   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.8192    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -1.2536    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -0.6832   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.9778   -0.6101 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7861

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 0.15
2 0.28
3 -0.07
4 -0.3
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <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>
00001EB500000001

> <PUBCHEM_MMFF94_ENERGY>
9.7932

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11097858496966405742
20096714 4 12540702530441595878
21015797 1 9797961978782051395
5460574 1 9295291637888483055

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
2.39
0.68
0.62
0.13
0.01
0.01
0.1
0.21
0.02
-0.01
-0.02
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
127.016

> <PUBCHEM_SHAPE_VOLUME>
53.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$