NMPC 925-Cyclohexene (8079)
  -OEChem-12012313033D

 16 16  0     0  0  0  0  0  0999 V2000
    0.6964   -1.2528   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.2475    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.0085    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.0027   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.2505    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    1.2555   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.2901   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.1536    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.2847    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.1442   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0936   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.1328    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.1112    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.1189   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.1959    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    2.2049   -0.1154 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.15
16 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001F8F00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.8811

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18266751366322220204
18185500 45 16103321041353974255
20096714 4 16320910703045346154
21040471 1 18410010996580429317

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.66
1.66
0.65
0
0
0
-0.02
0
0
0
0
-0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.039

> <PUBCHEM_SHAPE_VOLUME>
73.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
