ContaminantDB: Showing structure for CHEM015687: p-Menthane

7459
  -OEChem-09042103433D

30 30  0     0  0  0  0  0  0999 V2000
   -0.7370    0.0074   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2642    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.2608    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.0039    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    1.2646   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.2606   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.0066    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -0.0034   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.2481   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -1.2622   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.0157   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.3362    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.1721   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.1600   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.3520    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -0.0134    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    2.1512    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    1.3490   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -1.3262   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -2.1565    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.0255    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.8927    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    0.0058   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.8769    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.3725   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    1.1760    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    2.1591    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.4318   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -1.1909    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.1477    0.3749 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  7  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  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7459

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 7 9 10 hydrophobe
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>
00001D2300000001

> <PUBCHEM_MMFF94_ENERGY>
13.334

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340477941358764075
11062470 55 17748828496874802780
12032990 46 18413114969740764606
12897270 3 18412825767790541989
12932764 1 18410012130625687067
14128692 85 18342458196255013847
14325111 11 18410574006784692592
15775835 57 18261395516065175021
16945 1 18411136926530775152
19973954 147 18409731776778086157
20201158 50 18410011018102738567
21040471 1 18338516464302079584
21293036 1 18409736196420551844
23235685 24 18410007728416161744
23402539 116 18412819175733245590
23402655 69 18268414747512125229
23552423 10 18334013899782958863
2748010 2 18267302225673729740
29004967 10 18410858745820367434
3312278 4 18413110537102250785
5084963 1 18271246126701030833
528886 8 18411131407524199673
63268167 104 18340489962972206113

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.07
1.57
0.67
0.48
0
0
0
0.38
-0.45
0.03
0
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.558

> <PUBCHEM_SHAPE_VOLUME>
125.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015687: p-Menthane

Structure for CHEM015687: p-Menthane