ContaminantDB: Showing structure for CHEM004375: Octachloronaphthalene

16692
  -OEChem-10111922143D

18 19  0     0  0  0  0  0  0999 V2000
    1.4420    3.1370   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    3.1370    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -3.1369    0.0068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -3.1370   -0.0062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5338   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -1.5336   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.5335    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -1.5339    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.3944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.3944    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -1.3944   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -1.3944    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.6959   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.6958   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.6957    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.6960    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16692

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
2 -0.18
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 9 10 11 13 15 16 rings
6 9 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000413400000001

> <PUBCHEM_MMFF94_ENERGY>
88.2055

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856563935575363
10608611 8 18410854360616754885
10616163 171 18266743677972304502
10967382 1 18266740362267724646
1100329 8 17257933693528309976
11132069 177 18410568466356015240
11471102 20 18410569587347682741
11578080 2 17273387617799870281
11680986 33 18338240358055750403
12553582 1 18410575088963684750
13140716 1 18266459995371471256
14178342 30 18339912771129043856
14790565 3 18338814358765605408
15196674 1 18410575088958046212
15442244 35 18410573968256483594
15536298 74 18342457041167254534
16945 1 18410573985151451142
17804303 29 18412547587433594478
193761 8 18410575084663078919
19591789 44 18338802208645334342
20510252 161 18342740727836131033
20739085 24 17976850612923062377
21267235 1 18410582781245044999
21501502 16 18410856563934756865
221490 88 18408610287507270539
2334 1 17978511167210913799
23402539 116 18270108020376132102
23463225 33 18409449227764015996
23557571 272 18200324332696669588
23558518 356 18260836968405882969
23559900 14 18342738525319761040
238 59 16671302489113220749
2748010 2 18122625225710370869
335352 9 18338797793081065021
34934 24 18267297818974077990
350125 39 18265901254602446936
5104073 3 18410575084663079883
58051976 378 18268706112954174663
7364860 26 18412826893446480896
7832392 63 18340204077269888449
8809292 202 18334581209007054907
9709674 26 18339646740643836630

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
6.39
4.05
0.63
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.71

> <PUBCHEM_SHAPE_VOLUME>
220.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004375: Octachloronaphthalene

Structure for CHEM004375: Octachloronaphthalene