ContaminantDB: Showing structure for CHEM046117: 1,3,5,8-tetrachloronaphthalene

91602
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -0.5850    3.2230   -0.0034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    2.5333    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -3.5005   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -0.7605    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.5391    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.4896    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.2244   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.9253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.7886   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.0877    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.0326    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.3869   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -2.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.2468    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -2.1174   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  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 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91602

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.18
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
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 6 7 8 11 12 rings
6 5 6 9 10 13 14 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>
000165D200000001

> <PUBCHEM_MMFF94_ENERGY>
48.1458

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458887275209220
11471102 20 18338229466451009607
12423570 1 14008345606610644710
13140716 1 18410576214244791947
13380535 76 18196087978829653928
14178342 30 18123459493375372056
14251717 144 18339636862725295639
14790565 3 18266197182070918229
16945 1 18266458711192080102
17990270 104 18266177223362486418
193761 8 18050567339619993477
19591789 44 18266186208687199238
20645477 70 18409160031148582127
21501502 16 18121783828769209771
2334 1 18266740375147345280
23402539 116 18127402569795488036
23419403 2 15738725399297122289
23463225 33 18409165515082911945
23526114 1 18338794627880084631
23552423 10 18337394833518934655
23559900 14 17045417870722316118
2748010 2 18337675342069890462
528886 8 18339357599123745626
53812653 166 18054226806422890441
54173680 148 17545884823855063290
589210 1 18122065290882098077
7364860 26 18413672409282527318
7832392 63 17980482260968561633

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
4.35
3.71
0.63
2.98
0.15
0
0.12
0
-1.45
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.32

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046117: 1,3,5,8-tetrachloronaphthalene

Structure for CHEM046117: 1,3,5,8-tetrachloronaphthalene