ContaminantDB: Showing structure for CHEM011374: 4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydrodimethyl-

3437714
  -OEChem-10091910133D

28 30  0     1  0  0  0  0  0999 V2000
   -0.3301    0.7768   -0.7595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286   -0.7580   -0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9630   -0.7852    0.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.4090    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6133    0.4487    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.0763   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.2585   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.0579   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.2302   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -0.2467   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.1200   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.3700    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.0539   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.2774   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.7120    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.4623    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.6684    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    0.3994    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    1.4483   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.8223    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    1.7341   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.2585    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -1.9101   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.5871    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.5453   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.2712    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -1.3985    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.0702   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  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 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3437714

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 0.14
12 0.14
2 0.14
21 0.15
22 0.15
3 0.14
4 0.14
6 0.14
7 -0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0034749200000001

> <PUBCHEM_MMFF94_ENERGY>
43.2881

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.236

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18060422404200355810
10219947 1 18411422834372716703
10353120 184 17821445763690002325
11062470 55 9439404622925807863
11769659 78 18413665811917666958
12032990 46 18409735036336549495
12119455 92 11674878943986251802
12423570 1 15026312624274516304
12932764 1 17096072671696500703
13024252 1 16226914154514779574
14128692 85 18411139138781824078
16945 1 18334285466106567862
17844478 74 18186525405906969473
18511873 20 17989491814023603923
19422 9 18335993020734028693
21501502 16 18127405867955928846
23402539 116 10159697941830565211
23552423 10 18259981608652513110
23559900 14 18269266856418285034
2748010 2 18336248085751465493
29004967 10 17275101734757478970
369184 2 9871753494040686813
4047638 21 10015589415138221871
5084963 1 18343015605848309897
528886 8 18335980973313820714
7364860 26 18269555099561873236

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
4.65
1.39
0.94
1.5
0.13
-0.2
-1.29
0.19
-0.29
0.08
-0.11
0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.517

> <PUBCHEM_SHAPE_VOLUME>
133.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011374: 4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydrodimethyl-

Structure for CHEM011374: 4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydrodimethyl-