NMPC 035-(E)-2,5-Dimethyl-1,6-octadiene (5362878)
  -OEChem-10062318563D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.5667    1.1508   -0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5567    1.3348    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.0520    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.5096   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.2288    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.6719    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.9102   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.0578   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.9272   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.8246    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.7474   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    1.7689    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    2.0726    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.3135    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6185    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    2.4026   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.9905    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.1853   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.5205    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.2069   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.3979   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.9289   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -0.5775   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -2.4625    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.4494   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.8154    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.4597    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9280   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  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 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  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
13
29
11
28
20
26
12
21
24
17
6
10
33
32
22
25
5
9
16
27
35
18
30
15
7
14
8
3
23
2
4
31
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
19 0.15
20 0.15
24 0.15
25 0.15
3 0.14
5 -0.29
6 -0.28
7 -0.29
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 4 hydrophobe
5 1 2 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D4BE00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4639

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17979062800041684816
12897270 3 18408325479904755716
14128692 85 18340216283445682948
161256 15 18341888657721800096
17990270 104 17903914805520773955
18380122 1 18126824183502972640
20201158 50 18410569630281986075
20645476 183 17684094573595643887
20645477 70 17614551975817314671
20711978 78 16916775327365679032
20711983 138 17059222423269118642
20711985 344 18263630806362269089
20871998 22 18338230587142165715
21061003 4 17632285792211874704
23235687 12 17897163520700234980
23552423 10 18117279155542615554
2748010 2 18194946647000016661
449060 23 18059585744544948735
66348 1 18341327915429307951
81228 2 18336531730198454361
9939556 21 17898574168364646446

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.18
2.39
0.94
0.13
0.54
-0.13
-2.3
0.6
1.23
0.39
-0.31
0.16
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.758

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
