ContaminantDB: Showing structure for CHEM044342: 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene

95605
  -OEChem-10101915423D

24 26  0     1  0  0  0  0  0999 V2000
    0.8183   -1.1132    0.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8205    1.1172    0.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3734   -0.7779   -0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3673    0.7732   -0.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7746    0.0068    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7714   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    0.7667   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -1.2120   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    1.1409   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.0698    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -2.1291    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    2.1354    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -1.1919   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.1779   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.0100    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.0087    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.1891   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.1447    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.1452    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    1.1727   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.8250    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.7846   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    2.1608    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.1201    0.5923 H   0  0  0  0  0  0  0  0  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
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  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  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95605

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
23 0.15
24 0.15
4 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 3 4 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>
0001757500000001

> <PUBCHEM_MMFF94_ENERGY>
33.1556

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.233

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11083597968703848472
12897270 3 18335704969967189780
13024252 1 16661798521066092806
14128692 85 18341337712518410870
16945 1 18410579461261133860
21040471 1 18340477868460390285
21922407 69 16733250305397678577
23552423 10 18333452040682840982
241688 4 18336545035648031977
24536 1 18267282335685281397
2748010 2 18411134761930568165
29004967 10 16415483744252262838
369184 2 8862944957027414949
5084963 1 18201996612467343867
528886 8 18410857663620457988

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.94
1.38
0.94
0.46
0.03
0.2
-0.01
-0.2
0.07
-0.06
-0.2
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.196

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044342: 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene

Structure for CHEM044342: 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene