8114
  -OEChem-04262408453D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.0002   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.4112    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.4114   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.5023    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.5023   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.2851   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.2850    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.0489   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.0499    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.0491    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.0500   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -1.1689   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -1.1546    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.1688    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.1546   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    0.9141   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.3959   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.9299    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    0.9139    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.3960    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.9298   -0.8762 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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
8
7
10
5
3
13
4
12
2
14
9
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001FB200000001

> <PUBCHEM_MMFF94_ENERGY>
1.0318

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088968641185
12932764 1 18338784671950700550
14325111 11 18410856559645194242
20719005 15 18410575093590695083
5460574 1 9223231845027733634

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.77
0.77
0.6
0
0.01
0
-0.37
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.651

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$