NMPC 188-2,5-dimethylheptane (16662)
  -OEChem-10102317103D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.4013   -0.1009    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419    0.2058   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4792    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -0.1196    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.7639   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -1.5924    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.3871    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -0.6581   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.5934   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.1822    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.0911   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.2918   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.5680    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.1915    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.6085    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.8208   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.5367   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -1.8111    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.9310   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.2034    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9238   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.8093    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.5893    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -0.5403   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.7253   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.1292   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.7346    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.3355   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.3941   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  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
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
6
12
2
3
7
10
8
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 9 hydrophobe
3 4 7 8 hydrophobe
5 1 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000411600000001

> <PUBCHEM_MMFF94_ENERGY>
7.8935

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16702016470124085641
12897270 3 18413393137571298434
12932741 1 18342745138804317474
12932764 1 18040429984140551323
14325111 11 18409163294975171033
14390081 3 18333726922800304201
15775835 57 18040433291523780168
177051 138 9943806694416994913
18186145 218 18341610361400709477
20201158 50 18060143098388052830
20279233 1 18202003239644293990
20645464 45 18410568504815438091
20645477 70 17561086869315635182
20651381 32 17560804320596872486
20653085 51 18129948884127719537
21293036 1 18343015597379772501
3248919 1 17775006790811415786

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
6.07
1.3
0.88
1.69
0.12
-0.12
-1.39
-0.73
0.02
0.05
-0.42
0.09
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.133

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
