ContaminantDB: Showing structure for CHEM041448: trans-4-thujanol

20055523
  -OEChem-10012103343D

29 30  0     1  0  0  0  0  0999 V2000
    2.8466   -0.5481    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -0.4294    0.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5164   -0.2689    0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1243   -1.6256    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.1760    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2744   -0.0991   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    0.1050    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.1820   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.6707    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.4439   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.6452    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.2181    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.3873    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -2.0212    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.9091   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8051   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.1968    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.2048   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    0.4728   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.9052    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.9844   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    2.2761   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -0.1172   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.5390   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.1023    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.0465   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.0724    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    2.0077    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.3086   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 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
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20055523

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
013205E300000001

> <PUBCHEM_MMFF94_ENERGY>
30.5071

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16877944918979531831
12423570 1 9114158023625148859
12897270 3 17275107249458706749
13839132 238 18341063942459938509
14993402 34 17167867477765024478
15775835 57 18262526887897912049
16945 1 18343309166625764055
19973954 147 18202010897412909161
20653085 51 17916606278865797513
21028194 46 18040718069351485947
21040471 1 17895486919643684882
23235687 12 17775295958106169349
23402539 116 18201426000403062543
29004967 10 15698004024195369251
369184 2 18337669818773615851
5084963 1 18131631179530156249
68250623 7 18057031634836518702

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.67
1.44
1.16
0.96
0.43
0.37
0.53
-0.08
0.02
-0.34
-0.16
-0.16
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.899

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041448: trans-4-thujanol

Structure for CHEM041448: trans-4-thujanol