ContaminantDB: Showing structure for CHEM043799: 1,2,3-Trimethyl-1H-indene

588778
  -OEChem-10101915183D

26 27  0     1  0  0  0  0  0999 V2000
   -0.9324    1.2846    0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7764    0.0215    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    0.7157    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -0.6707   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -1.0828   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    2.3314   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    0.1102    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    1.3718    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -1.4250   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.5020   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.6166    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.7711   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.7057    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    3.1858   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    1.9233   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    2.7133   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.6251    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.8716    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    0.6679   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    2.4435    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -2.4990   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.6305   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -3.1207    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -2.8915   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.1061    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -1.3426   -0.2114 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588778

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 0.14
11 -0.15
12 -0.15
2 -0.28
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.14
4 0.03
5 -0.17
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
6 3 4 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008FBEA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0271

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.232

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411419518183151987
11132069 177 18341891952314929792
11206711 2 18265336114173273245
12423570 1 12459689482809316906
12524768 44 18411704308959193087
13380535 21 18269006421504889818
13380535 76 18342454850433707998
161256 15 18410858745873283660
16945 1 18410570686774836360
17844478 74 18188220831309494185
193761 8 17762339519295543787
20588541 1 18413393154461036819
20871998 184 18129667524851641663
21040471 1 18266737987467386056
21501502 16 18340485693922543066
2334 1 17978791534196922858
23388829 49 17477478076572494695
23402539 116 18341317942762699095
23552423 10 18190743226879040454
23559900 14 18127979599533102638
241688 4 18265611172405397107
25 1 17471002584540552069
2748010 2 18124032587841027510
369184 2 18410572877165965914
5084963 1 18129940066148235259
5255222 1 18413101784001235944
528886 8 18340483469066134938

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.99
2.31
0.7
0.47
0.22
0.03
0.06
-0.2
-0.75
0.39
-0.08
-0.12
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.739

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043799: 1,2,3-Trimethyl-1H-indene

Structure for CHEM043799: 1,2,3-Trimethyl-1H-indene