8012
  -OEChem-04262413593D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.7464   -0.3910   -0.0165 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.2897    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.5103    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.5796   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.4093   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -0.8921    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -0.9934   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.1538   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    1.1642    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.2602    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.1920   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    0.1802   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -1.0494   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.0509    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.6532   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8012

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
5
1
3
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
15 0.18
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F4C00000002

> <PUBCHEM_MMFF94_ENERGY>
-0.2225

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151173155588645833
14390081 3 10809345554884882183
16714656 1 18409729573385880455
20096714 4 18408323306556540104
29004967 10 15985108513219476270
5460574 1 9295290542687633824

> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
4.25
0.83
0.63
0.45
0.02
0
-0.79
0.06
0.03
0
0.04
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.815

> <PUBCHEM_SHAPE_VOLUME>
76.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$