Cannabis Compound Database: Showing structure for CDB006081 (beta-Dihydrolimonene)

14299
  -OEChem-10231903093D

28 28  0     0  0  0  0  0  0999 V2000
   -0.7327    0.0044   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.0016    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    1.2666    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.2602    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.2626   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.2633   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.0051   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.0004    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -0.0033   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.0004    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    0.0044   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.0007    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.3578    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    2.1604   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.1525   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -1.3516    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.3362   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.1535    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -2.1557    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.3392   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.0060   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.8789    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.8909    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    0.8859   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.8924   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -0.0064   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.0036    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.0026    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  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  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14299

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
2
10
14
15
3
12
11
5
4
8
6
9
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 -0.3
27 0.15
28 0.15
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000037DB00000001

> <PUBCHEM_MMFF94_ENERGY>
12.0014

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410292510538698420
10857977 72 17530971318876715219
11062470 55 17240479191329623103
12138202 97 17095510804138329799
124424 183 17603854590222824730
14325111 11 18409728499411993300
14993402 34 18202277017754579094
15310529 11 16660359290351985280
15775835 57 17489597727131499425
16945 1 18410578387693370118
17844478 74 17895205406217964393
19026448 4 16370446657225552744
19026448 5 16415764124181001066
20201158 50 18259982652202984923
21040471 1 18266741479170283156
21293036 1 18409161129952977430
23235685 24 18410853274343229536
23402539 116 14907897137993261025
23402655 69 18266158558247086429
23552423 10 18119532033356194742
2748010 2 18122348149117774932
29004967 10 18261117352423860201
3248919 1 17988928889613139559
5084963 1 18202275931217562609
528886 8 18412538816746476722
63268167 104 18342172258786203195

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.02
1.25
0.95
0.48
0
0.09
-0.01
-0.31
0.45
-0.02
-0.8
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.322

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006081 (beta-Dihydrolimonene)

Structure for CDB006081 (beta-Dihydrolimonene)