ContaminantDB: Showing structure for CHEM026244: delta-4-Carene

530422
  -OEChem-10201916073D

26 27  0     1  0  0  0  0  0999 V2000
    1.6162   -0.1721   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.5988    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8276    0.8689    0.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7253   -1.2013    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3347   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.3672    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.6112   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.1973    0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5018    1.1597   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.7684   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.0047    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.4207    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.0472    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.6410   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3488   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.3554   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.1411   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.3734    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3573   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.2447    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.5932   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.0509    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.7902   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9078   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -1.7390   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.1003   -0.3799 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
530422

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.1
12 0.1
2 -0.19
21 0.15
23 0.15
3 -0.06
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000817F600000001

> <PUBCHEM_MMFF94_ENERGY>
25.0036

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11184649349285090144
12716758 59 18124321497532630606
12897270 3 18334292067645388127
137420 1 13221425649801754072
16945 1 18259993668815094274
18185500 45 18041277664729746769
20653085 51 14996577212627068614
21040471 1 17904481801006249441
23402539 116 18341317942456789359
23552423 10 17969787362883901082
2748010 2 17974853079362109851
29004967 10 16917069923604492538
369184 2 18339922619573124536
5084963 1 18411133649497186649

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.36
1.04
0.4
0.39
0.33
-1
0.34
0.41
-0.04
-0.36
-0.13
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.098

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026244: delta-4-Carene

Structure for CHEM026244: delta-4-Carene