NMPC 184-2,5,5-Trimethyl-1-hexen-3-yne (572126)
  -OEChem-10102317093D

 23 22  0     0  0  0  0  0  0999 V2000
    1.8153   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.4307    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7308   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.7513    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.0142    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.0328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.2581   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.2241    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.4487    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.9901   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.9758    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.7655   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.2266   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.7629   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2620    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.7865    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.7839    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.8438   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.8439    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.1179   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.1692    0.0002 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
572126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.2
22 0.15
23 0.15
5 -0.2
6 -0.06
7 -0.07
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0008BADE00000001

> <PUBCHEM_MMFF94_ENERGY>
9.9666

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059849606113680539
12932741 1 17917712379173612199
12932764 1 18041001717560620773
14325111 11 18410573998263206345
14390081 3 18335420183771426565
170605 34 18266461082478575940
19973954 147 18343588434142570705
20279233 1 17275095124671032631
20715346 28 17704068486641194247
21524375 3 17905889532852512908
230 275 16056871455626965466
23552423 10 18408888429705306519
29004967 10 17418092117821451418
3248919 1 18131627868284470049
5084963 1 17703517614019777702
8030462 33 17749112192407614707

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
5.44
1.31
0.97
2.46
0.22
0.01
-0.09
0
0.21
-0.01
-0.81
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.312

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
