NMPC 1637-α-thujone (12304612)
  -OEChem-12162312543D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.3570   -1.6678    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    0.1109   -0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2900    1.2277   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    0.9838   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.6679   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0052   -1.2066   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2547    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.8437   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    1.1298    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.1039    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.7605   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    2.1307    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.7087   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.5657   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.9251   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -1.7761    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.8189   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    1.2577    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.6850    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    0.8422    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.2193    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.9147    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.3519    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    0.7801    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.7920   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.5889    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.6652   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304612

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.1
13 0.1
14 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.16
6 0.16
7 0.09
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00BBC0E400000001

> <PUBCHEM_MMFF94_ENERGY>
22.3414

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341036527672865778
12423570 1 14040115049764726548
12897270 3 12540694808275020442
13024252 1 14852714791971726460
13839132 238 17560533793486791057
14128692 85 18042408100095764814
16945 1 18336542694838127540
20645464 45 17987495096902629050
20653085 51 15554437488142611336
20653091 64 17678745758748191697
21040471 1 18198083399176551813
23211744 41 16845573153358336535
23419403 2 16540384043251603455
23552333 60 17826234283147907575
23552423 10 17823139080390113702
29004967 10 15791731905863876332
369184 2 16916772011687771678
5084963 1 18412544318604812094
68250623 7 17391115694634030510

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.58
1.44
1.33
0.89
0.33
-0.26
0.54
-0.95
-0.77
0.14
0.38
-0.42
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.034

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
