NMPC 928-Cyclooctane (9266)
  -OEChem-12012313033D

 24 24  0     0  0  0  0  0  0999 V2000
    0.0230   -1.5851   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.2951   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -1.3033    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.0009    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0013    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.2931   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3045    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.5854   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.0736   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -2.6545   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -1.3315   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -2.1232    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -2.1141    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.3538    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -0.0015    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.0002    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.0018    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.0020   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.1212    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.3275   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.3537    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.1166    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.6550   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    1.0747   -1.5875 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
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9266

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000243200000001

> <PUBCHEM_MMFF94_ENERGY>
12.1397

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867559378069396
18185500 45 17619344750421278198
21040471 1 18267019445042707396
21922407 69 15074307036749625039
241688 4 18194399115789056770
5084963 1 18199757005876070450
66348 1 18410571794723417957

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.21
2.09
0.81
0.17
0
0.01
0
-0.32
-0.06
0.29
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.283

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
