ContaminantDB: Showing structure for CHEM046210: 1,2,4,8-tetramethylnaphthalene

21956116
  -OEChem-10111915023D

30 31  0     0  0  0  0  0  0999 V2000
    0.3614   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -1.0952    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.6935    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.4072    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -1.0739   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    0.9845    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    1.7148   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -2.5925    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.3648   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    3.1886    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -1.1305   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    1.0268   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.5638    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.5188    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    2.8009   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -3.0203    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -2.9851    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.0210   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.8719   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    3.6009    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    3.6010   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    3.5418    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.7424   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.7424    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.4285   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    1.5782   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -3.0255    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -3.0262   -0.9191 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  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21956116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 -0.15
14 0.14
15 0.15
16 0.15
20 0.15
27 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 7 rings
6 1 2 6 8 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
014F061400000001

> <PUBCHEM_MMFF94_ENERGY>
62.4858

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458887291046471
11206711 2 18337677416576109060
11471102 20 18338230600227599111
12382932 28 18267301126146161090
12423570 1 10554559513594284975
12524768 44 18411704321801981407
13140716 1 18194400215458998770
13380535 76 18337668745053397522
14790565 3 18121523472548516589
16945 1 18410856559845537380
193761 8 18194402182316623557
19973954 147 18266741285780651828
20510252 161 18343582932358043192
20511035 2 17840006465149764606
20588541 1 18264771132826901515
21501502 16 18338518513012068224
2334 1 17906172111286957378
23402539 116 18271232923903212151
23419403 2 15956587057035660065
23463225 33 18335980986219841088
23552423 10 18334862666877541390
23559900 14 17478612309671680942
2748010 2 18122624955317361350
2897 32 18409168775084395942
528886 8 18195523911952731194
589210 1 18193840344764974188
66348 1 18265895757054519782
7364860 26 18342738477621537590
8809292 202 18188775075274847658

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
3.99
3.22
0.62
0.21
0.5
0
-0.74
0
0.34
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.279

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046210: 1,2,4,8-tetramethylnaphthalene

Structure for CHEM046210: 1,2,4,8-tetramethylnaphthalene