NMPC 351-3-ethyl-2,4-dimethyl-pentane (14040)
  -OEChem-10152314423D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.0225    0.2887   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -0.4483   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.6010   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.6430    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.9110    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.6323   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0718    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1397   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.5930    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.5438   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.2562   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.4912   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.4966    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    2.1667   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0226    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.8936    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.1915    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.4523   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -2.0290   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.3223   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.2834    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.9329    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.4190    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -0.5564   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.5720   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.9367    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    2.2477    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.7090   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    3.5819    0.4244 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 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  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
  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>
14040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000036D800000001

> <PUBCHEM_MMFF94_ENERGY>
19.8972

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.802

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9331172988695967213
137420 1 15166400004693880924
20653091 64 18337672013739352585
20711978 78 18124900064113961603
20711985 344 17907304247454697854
21040471 1 17548411969737748788
21922407 69 17629783411095137579
21930827 45 17264120667238583994
23211744 41 17757556626329231217
23552333 60 17168712899285668690
23552449 11 18336813286525907167
241688 4 17910114611954667777
29004967 10 18342459231263277199
4369600 1 18335419006734044674
5084963 1 17332246905722212025
54338 74 18118957001601708680

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.63
2.25
1.2
1.25
1.69
-0.18
-0.72
0.24
-1.12
0.01
-0.11
-0.56
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.836

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
