NMPC 1439-Pulegone (442495)
  -OEChem-12162310473D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6224    2.1079   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.0994   -0.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4980   -1.4130    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.1027    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.4512   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.2537   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.0745   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -0.0926    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.3049    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.5954    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.9251    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -0.0214   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -2.2640   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.5303    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    1.1463    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.0268   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -1.4809   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -2.3964   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.1776    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.8344    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.9290    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -1.4184   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.0242    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.3392   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.6433    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.4830   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.5742    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 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  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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>
442495

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
4 0.06
5 0.14
6 -0.12
7 0.49
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0006C07F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2925

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412546496432818955
10857977 72 18408595959453997768
12032990 46 18337398140665169807
12251169 10 18343014472035187106
12382932 28 18341046436178196642
12423570 1 12941822432739511908
12524768 44 18413669097704746526
14325111 11 18413388722281614689
14993402 34 18411421721538298383
15775835 57 17917430968479044771
161256 15 18339360764999958878
16945 1 18336545031226451093
193761 8 17834396005063292711
20511035 2 18198907100683654815
207724 885 18407761434602857035
20871998 184 18198617727246360182
20871998 22 18197501727492615086
23235685 24 18342454859223712865
23463225 33 18337673018550832910
23552423 10 18119530079035071559
241688 4 18121788226794550617
2748010 2 18266172838153190277
29004967 10 18187363255025828592
369184 2 18341607109814917931
5084963 1 18129376012499125050
53812653 166 18200027481631531240
7364860 26 18272090513525063668

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
1.84
0.71
1.07
0.18
0
-0.6
-0.96
-0.61
0.15
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.44

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
