NMPC 203-2,6-dimethyl-2,6-octadiene (5365898)
  -OEChem-10132317003D

 28 27  0     0  0  0  0  0  0999 V2000
   -0.5431    0.2907    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.1862   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.1183    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    0.7247   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.0440   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.5589   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.7088    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.7668    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4366    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    0.3927   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.3297    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.3233    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.8502   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.7557   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.8038   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.1973    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.6830   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.9502    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.7409    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.8424    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.6367    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.3699   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -1.6361    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.9095   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.9271    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    1.1983   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    0.3303    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.5324   -0.6465 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 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>
5365898

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
19 0.15
2 0.14
3 -0.28
4 -0.29
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 6 hydrophobe
3 5 8 9 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051E08A00000003

> <PUBCHEM_MMFF94_ENERGY>
7.8343

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202002126989236497
12500047 106 18341325673429635434
12932764 1 18340778129518558600
14123238 8 18260831514076920205
14144814 61 18411986831876178145
14325111 11 18411139142749776066
15775835 57 18411702097151262442
17834076 25 18272934929327405196
190213 19 17676210160639081489
1986462 14 8790618012800405040
20279233 1 17561091318848791566
20528008 55 18273492377269360889
20645477 70 18338234864861520910
22485316 2 18409163320428528650
23402539 116 18272643537851632525
3248919 1 17531251711505836342
42 15 18187649080862386873
449060 50 18408605885345172636
58051976 100 18336548317198368063
581208 293 18187363238326059194
69090 78 18411415107700326879

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.15
1.26
0.73
0.71
0.55
-0.02
-1.04
0.5
-0.19
0
-0.03
-0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.895

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
