NMPC 1426-p-Mentha-1,5,8-triene (1,5,8-p-Menthatriene) (527424)
  -OEChem-12162310433D

 24 24  0     1  0  0  0  0  0999 V2000
    0.8923    0.0843   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0845   -1.2325   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    1.3028   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.0102    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -1.1933   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0455    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.2265   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.1902    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -0.0035    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.0616   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.2138   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -2.0779   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -1.4663   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.2795   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.1469   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.1341   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    0.6492    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.1183    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.2467    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.5387    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.4975    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.0077    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.0081    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.1915   -1.0272 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 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
14 0.15
15 0.15
16 0.15
2 0.14
23 0.15
24 0.15
3 -0.29
4 -0.28
5 -0.29
6 -0.14
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00080C4000000001

> <PUBCHEM_MMFF94_ENERGY>
14.6834

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411987961647671277
10857977 72 18411140246920270649
12897270 3 8430598314752506384
13024252 1 16153699903913609092
14993402 34 18410008875019423359
15076042 46 17972582308651407024
15310529 11 16443056201462798247
15557651 10 17275096206839254376
15775835 57 17918275346111964195
16945 1 18410283718392522884
18185500 45 17895467119928735938
20645464 45 17416947556756435498
20653085 51 14261062233652170360
20653091 64 17826795042578447591
21040471 1 18272944812178898959
21922407 69 17096079169802756048
23235685 24 18202002114141199413
2748010 2 18050859822977672925
29004967 10 15647058170086335365
369184 2 17458334217649328668
5084963 1 17632002130785566996
68250623 7 17756446102394778302

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.04
1.24
1.15
0.09
0.05
0.35
0.01
1.1
-0.34
-0.3
0.28
-0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.233

> <PUBCHEM_SHAPE_VOLUME>
120.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
