ContaminantDB: Showing structure for CHEM046197: 1,4,5-trimethylnaphthalene

16478
  -OEChem-10201916073D

27 28  0     0  0  0  0  0  0999 V2000
    0.4171   -0.2684    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.7211    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -1.6243    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.1272    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    0.3254    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.0771    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -1.9994    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.4792    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    2.4521    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -2.7615    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.8216   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.3195   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.8716    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.3400   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.8019    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    3.5044    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.8095   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -3.7209    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.8087    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -0.2628   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -1.4074   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -1.4085    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    1.9493    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.9480   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    0.8320   -0.0006 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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000405E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2602

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266741281380176485
12423570 1 9623899581452745633
12524768 44 18126568916448298375
13140716 1 18410855477355588672
16945 1 18338517426216478789
193761 8 18194682802600110567
19973954 147 18194122043101141701
20588541 1 18265336114109806919
21501502 16 18266741466090273949
2334 1 18266459991150473504
23463225 33 18335417920429039810
23552423 10 18118684563283453596
23559900 14 18126303063244310996
241688 4 17546166298768067978
2748010 2 18338236080109925116
2897 32 18121217837968360956
5084963 1 18059016227575787219
528886 8 18339356375068602777
53812653 166 18341328894644460649
66348 1 18339362937815560698

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.62
3
0.62
0.61
0.41
0
-0.41
0
-0.53
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.729

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046197: 1,4,5-trimethylnaphthalene

Structure for CHEM046197: 1,4,5-trimethylnaphthalene