7847
  -OEChem-04242409513D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.7478   -0.1165   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.4363    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.3856    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.1672   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.5148    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4788    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -0.4243   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.2469   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7847

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.14
3 0.5
4 -0.3
5 0.15
6 0.06
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
00001EA700000001

> <PUBCHEM_MMFF94_ENERGY>
1.8652

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230749663399585
20096714 4 18341050804339485800
21015797 1 9150296840594769954
5460574 1 9295292737463381856

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
2.22
0.69
0.59
0.03
0
0
0.07
0
-0.05
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
131.457

> <PUBCHEM_SHAPE_VOLUME>
51

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
