ContaminantDB: Showing structure for CHEM046080: 1,6-dichloronaphthalene

74908
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
    2.5259    2.2384   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.2453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.4613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    1.5417    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.0619   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.6633    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.9402   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.3223    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    0.0230   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.4217    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.5746    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -2.0755   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -2.9644   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.1766    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.2727    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.5654   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 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>
0001249C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9819

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335415738665002117
10967382 1 18410855498788194180
11206711 2 18263930929675425277
11471102 20 18410288099654784309
12032990 46 18339085878186939367
12423570 1 10828315240215409074
12524768 44 18335421274492386849
13380535 76 18337669849133760050
13897977 150 18338232794613086781
14251717 144 18412538838706681367
14325111 11 18410856564298961601
14576447 43 17913472813283743351
15775835 57 18200316644341108637
161256 15 18408885105263501940
16945 1 18410575046077100934
17844478 74 18041287586578967069
17990270 104 18267585706431887602
193761 8 18266459802114228004
19973954 147 18339080371875088729
20201158 50 18336264561456911891
20559304 39 18410010996859913298
20645477 70 18412539899774743215
21501502 16 18338803290797705921
21501925 9 18337379453198986274
2334 1 18122625221526400682
23402655 69 18341041944280819029
23463225 33 18409446964289812291
23552423 10 18408323259090178414
241688 4 17762057640597240842
2748010 2 18193565690328406318
449060 62 18341336681652393649
5084963 1 18201155460059679034
528886 8 18339357581954419442
53812653 166 18127408062663241640
581208 293 18340761628438778217
7364860 26 18342740719625822324

> <PUBCHEM_SHAPE_MULTIPOLES>
250.69
4.93
2.19
0.62
3.39
0.22
0
0.37
0
-1.5
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.142

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046080: 1,6-dichloronaphthalene

Structure for CHEM046080: 1,6-dichloronaphthalene