ContaminantDB: Showing structure for CHEM007938: 1,6-dimethylNaphthalene

11328
  -OEChem-10091909173D

24 25  0     0  0  0  0  0  0999 V2000
    0.3839    0.4878    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.7338    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.0949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.0384   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.5391    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.9001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.2761    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -0.3228    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    2.1229   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -0.3175   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -2.1196    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    2.5808    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -2.9354   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    2.1074    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -0.1403    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -2.4596   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    2.6673    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    2.1235   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    2.6659   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -0.4466    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    0.5004   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -1.2253   -0.5694 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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  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>
11328

> <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 -0.15
5 -0.14
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 7 9 10 rings
6 1 2 4 5 6 8 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>
00002C4000000001

> <PUBCHEM_MMFF94_ENERGY>
36.2178

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335697222221104341
10967382 1 18410574032401385636
11206711 2 18263930938265379357
11471102 20 18410288095359817013
12032990 46 18338805515564560351
12423570 1 10919070798071888725
12524768 44 18407760347870551537
12696612 119 18339085873838841256
12897270 3 18409449189151475957
13380535 76 18337669849170702810
13897977 150 18338232798944957845
14251717 144 18340480153736569231
14325111 11 18410575102186040833
15775835 57 18200598119312538037
161256 15 18408885109579568252
16945 1 18410573955123720262
17844478 74 18041288694669979921
17990270 104 18267585715016540938
193761 8 17762056536479383095
19973954 147 18339081480029398609
20201158 50 18408603638998162043
20645477 70 18412539904080311983
21040471 1 18194682802974643936
21501502 16 18338521824389817841
2334 1 18050568735574243330
23402655 69 18340759378392925733
23463225 33 18409165493581682171
23552423 10 18335703818905411255
23559900 14 17261310298972337166
241688 4 17833833768227267722
2748010 2 18193846074378142534
449060 62 18341055206728398025
5084963 1 18201155468639051130
528886 8 18339356482453347666
53812653 166 18127689541977111128
581208 293 18340761637018163309
63268167 104 18410859819520012929
7364860 26 18343302574357301884

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
4.62
2.09
0.62
2.62
0.21
0
0
0
-1.18
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.773

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007938: 1,6-dimethylNaphthalene

Structure for CHEM007938: 1,6-dimethylNaphthalene