NMPC 1208-Longifolenaldehyde (565584)
  -OEChem-12162304563D

 40 42  0     1  0  0  0  0  0999 V2000
   -3.1599   -0.8602    1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    0.1647   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7295   -0.9052   -0.4994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7078    1.0941   -0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5650   -1.2622    0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0109    0.0921    0.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0399   -0.5568    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.7507   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.6856   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.2579    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.7811    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    2.0178    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.7623   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.5699   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.6864    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    0.1069    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.6945   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.7678   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -2.0533    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.3086    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -1.3340   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -0.2224   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.6065   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -2.7266   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.6071    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    3.1153   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.9334    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.7325    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    2.0114   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.8937    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    2.2823   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.0502   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    2.5051   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.3335   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5574   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    0.1516   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.6694    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.5543    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.7043    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.0498    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
565584

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.45
40 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 7 14 15 hydrophobe
7 2 3 4 5 6 8 9 rings
7 2 3 4 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0008A15000000001

> <PUBCHEM_MMFF94_ENERGY>
82.9332

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17604720936739985884
12011746 2 18340783532824748381
12202030 40 17095508591892439322
12423570 1 9748301578499371663
12524768 44 18130779041107772908
12808571 1 17417545677738036264
13024252 1 17750789948261897182
13172582 1 18130788906368050928
13898156 1 17344067639283898749
141345 1 15941150992003209749
144361 1 17844500306379420932
14617773 55 17488169594676272607
14817 1 15523806567245066261
15076042 46 17903075534503612530
15557651 10 17558838282153154990
15881359 60 18129646531051069881
16945 1 17917142780521165310
19868273 325 18412256212546658836
20511035 2 18337948970205220044
20525323 117 17487319685109859242
22802520 49 17697613099720078606
23236772 104 17698443573994987816
23419403 2 17822557413227659781
23493267 7 17902810560780606060
23559900 14 18057310697234047130
2748010 2 18339348704521113436
369184 2 18266999726927057222
430814 3 17771078364619893152
5084963 1 17201903856714052684

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.77
2.13
1.6
0.86
0.81
-0.15
-0.69
1.04
0.11
-0.06
-0.65
-0.43
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.067

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
