ContaminantDB: Showing structure for CHEM046189: 1,5-dimethylnaphthalene

11306
  -OEChem-10111915013D

24 25  0     0  0  0  0  0  0999 V2000
   -0.4032   -0.5815    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.5815   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.4479    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.4479   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -1.8439    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.8440   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.8141    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -0.8143   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    1.9579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.6364    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7645    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.7646   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    0.9256    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.9257   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.9403    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    2.9402   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -2.2461    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.2454   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.3432    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    2.2450    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    1.3435    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.2466   -0.8939 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  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  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 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
11306

> <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 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.15
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 6 7 10 rings
6 1 2 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00002C2A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6784

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516331100116549
11206711 2 18337398153581408886
12423570 1 17823707356187650876
12524768 44 18265055734518555285
12897270 3 18410573980861765220
13140716 1 18410573946496745952
13380535 21 18339939120568632121
13897977 150 18410570673911390829
14614273 12 18261099790471658469
16945 1 18194402186585178118
17990270 104 18267866081965639710
193761 8 18338798914062254085
19973954 147 18339080389081182250
20511035 2 18057024818812811334
20588541 1 18121503719586915483
21040471 1 17978229361553389348
21501502 16 18410856529575018529
2334 1 18410574023806156807
23388829 49 18196087974471363775
23402539 116 18054497269393123854
23419403 2 16247350759522623985
23463225 33 18335134302321495336
23552423 10 18334579009941380334
23559900 14 17983019947745977534
241688 4 18409449159128935601
25 1 16747047780673490805
2748010 2 18410855468718096543
2897 32 18337111275446214212
5084963 1 18202283584902109690
5255222 1 18192712245982900460
528886 8 18411413990597171939
66348 1 18338798905472319542
7364860 26 18271243812093505238

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.8
2.47
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.805

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046189: 1,5-dimethylnaphthalene

Structure for CHEM046189: 1,5-dimethylnaphthalene