ContaminantDB: Showing structure for CHEM012989: Tricyclo(5.2.1.0)Decane

17795
  -OEChem-10091910303D

26 28  0     1  0  0  0  0  0999 V2000
    0.3869    0.7744   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.7745   -0.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645    1.1175    0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645   -1.1173    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8946    0.0004    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.7693   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.7695   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.1937    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -1.1938    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    0.0000   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    1.1658   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -1.1660   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    2.1350    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -2.1346    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    0.0005    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.0005    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.1804   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.1452   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -1.1448   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.1814   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    1.3892    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    2.1040   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.1040   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -1.3896    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.0000   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.0001    0.5240 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  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
17795

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000458300000001

> <PUBCHEM_MMFF94_ENERGY>
34.3663

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.214

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11253133848476240299
12897270 3 18341045297938003583
13024252 1 16443068296011588806
14128692 85 17987508393741699295
16945 1 18410851062086925455
18185500 45 18270400623686790614
20653085 51 18114184094777159733
21040471 1 18334860489228908564
21922407 69 17060071353540686490
23552423 10 18334296482845498702
241688 4 18263642857739886296
24536 1 17168439245317608588
2748010 2 17257654946008864958
29004967 10 18261116317347252338
369184 2 18411136939431501330
5084963 1 18201161035159285672
528886 8 18339069415650776557

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.05
1.39
0.93
0.77
0
-0.21
0
0.36
0.07
0.01
-0.27
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.863

> <PUBCHEM_SHAPE_VOLUME>
109.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012989: Tricyclo(5.2.1.0)Decane

Structure for CHEM012989: Tricyclo(5.2.1.0)Decane