ContaminantDB: Showing structure for CHEM046206: 1,2,4,7-tetramethylnaphthalene

519209
  -OEChem-10111915023D

30 31  0     0  0  0  0  0  0999 V2000
    0.1962   -0.4992    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.9157    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -1.2134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.5745    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.5424    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    0.8490    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.1579    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    1.6301    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -0.4323    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -2.7134   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.9591    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    3.0683   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.1482   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    1.3694    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -2.2433   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.7167    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.1764    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -3.0912   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -3.0925    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.5359   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    3.4886    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    3.4859   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    3.4071   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -0.6076   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.9092   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.9086    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.5132    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -2.0372    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -1.4553   -1.0195 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  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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
 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>
519209

> <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 0.14
15 0.15
16 0.15
17 0.15
21 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
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 9 11 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>
0007EC2900000001

> <PUBCHEM_MMFF94_ENERGY>
47.4846

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194401323312608359
11132069 177 18342736290986967691
11206711 2 18337391543494871500
12032990 46 18337113466138218795
12382932 28 18195804304576454488
12423570 1 17173792539789667892
13140716 1 18338235002231766466
13380535 76 17977942393588080125
14614273 12 17972315114525527165
14648413 74 17687744256831740385
15196674 1 18410575097579668293
16945 1 18410856555529458082
17804303 29 18341897364163600570
193761 8 16104731710820529792
20510252 161 18343580707533140480
20588541 1 18193838369243574329
20711985 365 18409448076760337964
20871998 184 18273214166451977751
21267235 1 18410302435876336234
21501502 16 18411144631997815068
221490 88 17687744257075223247
22721475 48 18411989073944019566
2334 1 18050287273556339554
23402539 116 18271515459942729183
23463225 33 18337955691728265790
23552423 10 18045784743391364340
23559900 14 17839180702670991134
2748010 2 18267300009459932181
3286 77 17060330864228881283
34934 24 18195519526669718094
43471831 8 18190739730602303066
54173680 148 18409731785252223138
7364860 26 17764028369071743017
81228 2 18409735062100929336
8809292 202 18334017232625307490

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.93
2.82
0.62
2.17
0.86
0
-1.86
0
-1.23
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.235

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046206: 1,2,4,7-tetramethylnaphthalene

Structure for CHEM046206: 1,2,4,7-tetramethylnaphthalene