ContaminantDB: Showing structure for CHEM046192: 1,2,6-trimethylnaphthalene

76419
  -OEChem-10111915013D

27 28  0     0  0  0  0  0  0999 V2000
   -0.0631   -0.4930    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.7484    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    0.8467   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.3020    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.1020   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    1.8917   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.5380    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    0.0515   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    1.6195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -2.1528   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.2659    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.0438    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.3407    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.1291   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.9291   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -2.5827    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    2.4499   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -2.2485    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -2.6817   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -2.6848    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -2.0926   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.5048    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    0.9800    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.5048   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    1.2469    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.4758    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.4779   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 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>
76419

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 9 rings
6 1 3 5 7 8 11 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>
00012A8300000001

> <PUBCHEM_MMFF94_ENERGY>
42.3655

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411695457169012416
10967382 1 18410575080389256102
11132069 177 18411696616915307256
11471102 20 18410288078116728757
12032990 46 18410582789977034139
12382932 28 18412545430990844434
13140716 1 18267025144427438329
13221675 6 18410857659156783051
13380535 76 18411136922225667598
14144814 61 18410293566747264472
14325111 11 18338797801787349024
14614273 12 18187920634280170660
14911166 2 18410285926459452413
15196674 1 18338516339610864901
15536298 74 18270962337169756478
15775835 57 18413393120138228240
16945 1 18410575076073254756
17844478 74 18041007215335128393
193761 8 17690280838314424294
20201158 50 18410855455843867443
20510252 161 18200876158437095433
20588541 1 18412829083526406471
20871998 184 18201441410550847167
21267235 1 18338526325695093463
21501502 16 18267584594040405416
2334 1 17978511163000511429
23402539 116 18342728620634287125
23402655 69 18341601574198296229
23463225 33 18335137579392098064
23552423 10 18189335830309634700
23559900 14 18342739633526727524
2748010 2 18122903402268392141
3312278 4 18409451413891878730
353137 74 18335697191913428297
528886 8 18411695504249823698
53812653 166 18343578568781695832
6333449 129 18412823590236848151
69090 78 18342734113760529255
7364860 26 18198059180009327166
8809292 202 18261677068293612794

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.53
1.98
0.62
1.65
0.24
0
-0.09
0
-0.66
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.126

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046192: 1,2,6-trimethylnaphthalene

Structure for CHEM046192: 1,2,6-trimethylnaphthalene