ContaminantDB: Showing structure for CHEM046135: 1,2,4,5,8-pentachloronaphthalene

108154
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -2.8300   -1.6004   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    3.2621    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -3.4591    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    1.3581   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    1.3380   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -1.1006   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -3.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.3137   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108154

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 7 10 11 14 15 rings
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001A67A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.7438

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338798892597993093
11132069 177 18410286991294967016
11471102 20 18337948966310952101
12382932 28 18411134710317088179
12423570 1 13300633930664526949
13140716 1 18338234843196475306
13897977 150 18410289198918810429
14178342 30 18341319050795819761
14790565 3 18193577754960879045
16945 1 18194401314801892486
193761 8 17978229692281734372
19591789 44 18338243755195357966
20588541 1 18264773155898870765
20645477 70 18192706744694056477
21501502 16 18410570673874311627
2334 1 18410573985230754306
23402539 116 18342729733178522750
23419403 2 16327858237816772384
23463225 33 18264487295523089674
23526114 1 18410855434363710830
23559900 14 17983298132767228798
2748010 2 18410577253706128406
528886 8 18339356366468164147
53812653 166 18342453759559487800
54173680 148 18049441749362597178
589210 1 17977946009713023568
7364860 26 18197214737698515150

> <PUBCHEM_SHAPE_MULTIPOLES>
318.04
4.58
3.85
0.63
0.85
0.82
0
-1.37
0
-0.02
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.53

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046135: 1,2,4,5,8-pentachloronaphthalene

Structure for CHEM046135: 1,2,4,5,8-pentachloronaphthalene