NMPC 1232-Menthone (26447)
  -OEChem-12182310223D

 29 29  0     1  0  0  0  0  0999 V2000
    0.0144   -2.2441    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.0568    0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1932    1.3010    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.3771   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1386    1.5833   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    0.2846   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.8693   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.1166    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.1118    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.9679   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.4833    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.2107    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.1390    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.1932    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.6162   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.8715   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    2.4466   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.4964   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.7530   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.7587   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    1.0093    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -0.1996    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.6825    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.2866    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -0.7788   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8033   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    1.4196    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.5346   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.4309   -0.1056 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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26447

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000674F00000002

> <PUBCHEM_MMFF94_ENERGY>
17.3896

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17703795777645314124
13571099 52 18410570652352047916
14325111 11 18410011048241421156
14993402 34 18187644726076824212
15775835 57 18335141968548189309
16945 1 18338242690112137862
18185500 45 18050853212822647755
21040471 1 18336272322452019332
23211744 25 18412260674980846867
23235685 24 18411984654560016940
23402539 116 18266727146843343759
23552423 10 18337956684129520263
23559900 14 18272087176720544592
241688 4 17909568172187828544
2748010 2 18340498759054854086
29004967 10 16917354748492254636
305870 269 18115583738540037075
5084963 1 18341047527126406153
528886 8 18336825303691596017

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.8
1.84
0.93
0.3
0.28
-0.01
-0.56
-0.41
0.37
0.21
-0.15
0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.402

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
