NMPC 353-3-Ethylhexane (12096)
  -OEChem-10152314433D

 26 25  0     0  0  0  0  0  0999 V2000
    0.4494    0.3218   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5929    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.1733   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.9953    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.0724   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.0615    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.8987   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.3536    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.8255   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.6761    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.1570    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.5655   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -1.2788   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0597    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.5764    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -1.0093   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.5405   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.7560    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -3.0970    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.0513    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    1.5067    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.2643   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.1295   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    1.4288    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.0242   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.1339    1.2313 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  9  1  0  0  0  0
  2  5  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  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>
12096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
14
7
5
9
12
6
10
3
4
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
5 1 2 3 4 5 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>
00002F4000000001

> <PUBCHEM_MMFF94_ENERGY>
2.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113617906196851053
12932764 1 17846205649452353493
14325111 11 18341049721860079628
14390081 3 18060418027876854225
170605 34 18273217508110620085
20645477 70 18340762625541390175
20653091 64 18196093235500385426
21040471 1 18267018534710055292
23235685 24 18409447024409038765
23552333 60 18130227043199578827
23552423 10 18265336105794295789
23552449 11 18192424182573733091
29004967 10 18259990349079810897
5084963 1 18272369819016132904
528862 383 18187631471786890226

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
4.3
1.62
0.81
2.49
1.05
-0.01
-1.68
0.11
-0.94
0.26
-0.03
0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.885

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
