ContaminantDB: Showing structure for CHEM046146: 1,2,3,5,6,7-hexachloronaphthalene

107693
  -OEChem-10111915003D

18 19  0     0  0  0  0  0  0999 V2000
   -1.6788   -2.9437    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.9436    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    0.9972    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -0.9971    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -2.1429   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    2.1429   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.7012   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    1.2160   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.5473   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.3606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    1.0183   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -2.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.6294   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  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  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107693

> <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 0.18
14 0.18
15 0.18
16 0.18
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 8 10 11 13 15 rings
6 7 8 9 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001A4AD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.6709

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853278380065265
10616163 171 18267869565031259534
10967382 1 18338516447006126822
11132069 177 18339073775000384136
11471102 20 18410288120945095407
11680986 33 18411981373220638810
12032990 46 18339646624943366182
12251169 10 18338797917629841467
13140716 1 17978511167210914177
13221675 6 18410576231461765831
13380535 76 18410572924347588366
14144814 61 18410855451538227347
14178342 30 18266723839976917344
14325111 11 18410575054645994977
14790565 3 17907592328208050704
15196674 1 18410575050303340548
15219456 202 18411700963110922324
15442244 35 18411136900892944138
15536298 74 18342175540478833834
16945 1 18338517550754693126
17804303 29 18340489950419827710
18186145 218 18263923246052850485
193761 8 18338516468422934535
19591789 44 18337675187567560563
200 152 18131059447001578397
20510252 161 18343867701764327089
20511035 2 18130215043039880556
20559304 39 18409730703020398936
20739085 24 17904791910472361681
21267235 1 18410582768544739954
21501502 16 18410575076073144375
221490 88 18408329903515517627
2334 1 18338797814550626310
23366157 5 18113899403254994508
23402539 116 18198893713223393414
23419403 2 16324757576419165785
23463225 33 18337108969439023310
23557571 272 18201167611028607180
23558518 356 18044092582058899104
23559900 14 18270397184256873366
238 59 16743074227466012741
25 1 17901940838720272613
2748010 2 18266459810687877278
335352 9 18194402186585178557
34934 24 18339072800043041622
350125 39 18337958999133132745
5104073 3 18410575050303341512
53812653 166 18342735260754265208
58051976 378 18268429208017689884
69090 78 18412823607854820559
7364860 26 18341050826030645560
74978 22 18410855468718096428
7832392 63 18411699876806008308
8809292 202 18263087630069188891
9709674 26 18411421747324393951

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
6.76
3.18
0.63
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.221

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046146: 1,2,3,5,6,7-hexachloronaphthalene

Structure for CHEM046146: 1,2,3,5,6,7-hexachloronaphthalene