ContaminantDB: Showing structure for CHEM015773: 1H-Indene, 3a,4,7,7a-tetrahydro-

62475
  -OEChem-10091912213D

21 22  0     1  0  0  0  0  0999 V2000
    0.2413    0.8454   -0.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3809   -0.6794   -0.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1548    1.1825    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    1.3639   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.5269    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.8812   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.1363    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.4231    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.8638    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    1.3343   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.9370   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.0935    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    2.1906    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.5715   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.3194    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.8387    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -2.4546   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.7629   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.1864    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.8162    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.4760    0.9595 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  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62475

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
3 0.14
4 0.14
5 0.14
6 -0.29
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F40B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.189

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.313

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335416915126955401
12423570 1 12291641611699887892
137420 1 13212475792454909020
16945 1 18411136943773954318
18185500 45 17187000332987051335
20645464 45 18131340930383548778
20653085 51 13757520036067581608
21040471 1 18191025603603704581
21922407 69 15792023280555470949
23552423 10 18113344093679160166
241688 4 18335704983052545251
2748010 2 18338518512880121679
29004967 10 18059858316185991922
369184 2 18410845560228603098
5084963 1 18272087205783099811

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.79
1.56
0.84
0.01
0.04
-0.02
0.04
0.5
0.22
-0.02
-0.07
-0.04
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.117

> <PUBCHEM_SHAPE_VOLUME>
102.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015773: 1H-Indene, 3a,4,7,7a-tetrahydro-

Structure for CHEM015773: 1H-Indene, 3a,4,7,7a-tetrahydro-