12720
  -OEChem-05132421333D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.7236   -0.5008    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.1097   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.2150    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -1.5606    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    0.0672    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.4639   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    0.5032    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  3  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.09
2 -0.3
3 -0.06
4 -0.18
5 0.15
6 0.15
7 0.15
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
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>
000031B000000001

> <PUBCHEM_MMFF94_ENERGY>
1.0038

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295296035961341920
20096714 4 18408605876591603716
21015797 1 8428869865283295283
5460574 1 9295292737405353088

> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
2.39
0.73
0.62
0.16
0.01
0
-0.39
0
-0.09
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
143.292

> <PUBCHEM_SHAPE_VOLUME>
53.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$