ContaminantDB: Showing structure for CHEM046204: 1,2,3,4-tetramethylnaphthalene

520473
  -OEChem-10111915013D

30 31  0     0  0  0  0  0  0999 V2000
    0.7142    0.7075    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.7077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.3942    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -1.3944    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.6959    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -0.6958    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.3944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    1.4414   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.4409   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    2.8942   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -2.8941   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.6957   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.6960   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    2.4769    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -2.4769   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    0.9002    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    2.3798    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    1.6527   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -1.6519    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -0.8995   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -2.3795   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.2946   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    3.3400   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    3.2755    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -3.3410    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -3.2739   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.2948    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    1.2382    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.2384   -0.0046 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  7  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 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  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 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520473

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 0.14
12 0.14
13 -0.15
14 -0.15
15 0.15
16 0.15
29 0.15
3 -0.14
30 0.15
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 6 rings
6 1 2 7 8 13 14 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>
0007F11900000001

> <PUBCHEM_MMFF94_ENERGY>
57.5648

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459789281644903
11132069 177 18341608187930785216
12382932 28 18411980269271768472
12423570 1 8677580705477807768
13140716 1 18410856516901107147
13380535 76 18266173929364962079
13897977 150 18339077090699435685
14325111 11 18410855460207438976
14614273 12 18044651992980335165
15775835 57 18335427820217815712
16945 1 18410856559966824198
17804303 29 18413388714224495082
193761 8 17690280404680976453
20510252 161 18343866627663845944
20588541 1 18267869565057392778
20645476 183 17968680270781090790
20871998 184 18273215308997726471
21267235 1 18410302435934280550
21501502 16 18410575089205966060
22802520 49 18057902254956799054
2334 1 18410856594184144261
23402539 116 18271231820043999519
23419403 2 15969824339752778687
23463225 33 18408604759863053584
23552423 10 18261112997564372764
23559900 14 18343305847802727284
241688 4 18410572894345952265
2748010 2 18410856564098280815
2897 32 18264770961012249060
335352 9 18050568439221318463
528886 8 18339074900134122601
53812653 166 18342453733699811888
7364860 26 17764869087218303687
8809292 202 18335426720701101746

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.44
2.88
0.62
0.85
0
0
0
0
-1.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.802

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046204: 1,2,3,4-tetramethylnaphthalene

Structure for CHEM046204: 1,2,3,4-tetramethylnaphthalene