NMPC 180-2,4-dimethylhexane (11511)
  -OEChem-10102317083D

 26 25  0     1  0  0  0  0  0999 V2000
    0.7027    0.3567   -0.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1267   -0.4393    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.5824    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.3449    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    1.8113   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.2376   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.7956    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.0492    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.1108   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.0084    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -1.4578    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -1.2097    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.8490    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.9192   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.9231   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.2547    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.4319   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -2.2015   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -0.6121   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -1.4219   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6459    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.4379    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.3116   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -1.6104    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.6197   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.9763    0.1808 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  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
8
3
4
6
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 8 hydrophobe
3 3 6 7 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002CF700000002

> <PUBCHEM_MMFF94_ENERGY>
15.2313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.554

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18059865007708109488
16714656 1 18336549291807667385
18185500 45 18339363070954291563
23552423 10 18265336294503727607
24536 1 17898571135848794697
29004967 10 18260552268167072384
369184 2 17275102833926364955

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.73
1.53
0.88
1.26
0.4
-0.05
-1.02
0.1
-0.09
-0.28
-0.3
-0.11
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.379

> <PUBCHEM_SHAPE_VOLUME>
110.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
