NMPC 424-4-Methyl-3-(1-methylidene)-1-cyclohexane (564722)
  -OEChem-11112300393D

 26 26  0     1  0  0  0  0  0999 V2000
    0.4348    1.1014    0.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7639    0.7511    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1420    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.3829    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.8133   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -1.3884   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -1.5052   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.0993    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.1764    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.3244   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.8125    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.4443    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.6352    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.7673    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -0.0051   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.1717   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    2.1307   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.7094   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -2.2689   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.4552   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    1.2034   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.2299    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    2.0885    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.1499    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.5871   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -2.1816    0.4816 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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
564722

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
19 0.15
20 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 8 9 10 hydrophobe
6 1 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00089DF200000001

> <PUBCHEM_MMFF94_ENERGY>
15.2501

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410001148252107362
12423570 1 17684057533792414916
12524768 44 18124598587326925447
14128692 85 18341904007966428142
16945 1 18199187278411346120
19973954 147 18411139160235574481
20653091 64 18114185297146196633
20711978 78 17272274752949965390
21040471 1 18197780109833903000
23552423 10 18335706078316814671
241688 4 18263643978636485000
2748010 2 18340485573500058551
29004967 10 18260834765166670946
5084963 1 18338797922104208891
528862 383 17898285267125847380

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.51
1.87
0.86
1.26
0.09
0.08
-0.51
-0.49
-0.02
0.37
-0.21
0.3
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.161

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
