NMPC 1425-p-mentha-1,4-dien-7-ol (519966)
  -OEChem-12162310433D

 27 27  0     0  0  0  0  0  0999 V2000
    3.7764   -0.7668    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.1758    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    0.2401    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.4695    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.0773   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -0.9680   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    0.2163   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    1.3600    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.1395   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -0.6622    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.1522   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.2679    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.8436    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    2.2159   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.8278    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.4514   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -1.8876   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    2.2737    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.1872   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.4872   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.0046   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.4101    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.7233    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.5386    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    1.1239   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.1863   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.4399    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 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
M  END
> <PUBCHEM_COMPOUND_CID>
519966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.42
17 0.15
18 0.15
2 -0.28
27 0.4
3 0.14
4 0.28
5 0.28
6 -0.29
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007EF1E00000001

> <PUBCHEM_MMFF94_ENERGY>
4.898

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409449189352020576
10219947 1 18343021094795402204
11401426 45 18272357664142445957
11543360 7 16009327490473443982
11769659 78 17095239237360923738
12032990 46 18411429392603323774
124424 183 18113892749849343679
12932764 1 18041562545684159771
14325111 11 18411420630637892348
14993402 34 18202560704681599748
16945 1 18272094902306465524
17844478 74 18186812399964193221
19026448 4 16805604789129018276
19026448 5 15936129672770283356
193761 8 17620761582959934884
20201158 50 18335421248928480323
23380061 330 18060416919400420757
23402539 116 18060127718083532292
23402655 69 18198327465542483461
2748010 2 18053384589153018484
29004967 10 18410303509876187985
5084963 1 17917988412532377205
57812782 119 17894627058706410726

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.71
1.27
0.96
1.1
0.25
0.04
-1.1
0.38
0.28
0.05
-0.75
-0.14
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.047

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
