NMPC 302-3,3-Dimethylhexane (11233)
  -OEChem-10152314283D

 26 25  0     0  0  0  0  0  0999 V2000
    0.6872   -0.4746   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.1848   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.7282    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.8580   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -1.6822    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.1433    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    2.0045   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.3238   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6340   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -1.0642   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.9625    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4376    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.0842   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.0145   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.7863   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.5435    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.9936    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -1.4483    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.6586    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.0626    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.8554   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    2.7864    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    2.3809   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    0.5628    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    1.1401   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.5903   -0.7670 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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  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>
11233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002BE100000001

> <PUBCHEM_MMFF94_ENERGY>
11.8288

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.213

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12230902918797603194
12932741 1 18334867125422898663
12932764 1 18261393304826891727
137420 1 11043522359046248880
14128692 85 16486707856783716094
170605 34 18341889757491825665
20653091 64 18342177713431553633
21028194 46 18125441070778943312
21040471 1 18194116558538824016
23552449 11 18337942390546963451
24536 1 17703778198576280007
29004967 10 18265894666038056610
5084963 1 18050821588973166064
5943 1 15694111706009980458
68250623 7 18125148583849022470

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.26
1.68
1.05
3.49
0.37
0.08
0.77
0.38
-1.17
-0.24
-0.35
-0.29
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.387

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
