ContaminantDB: Showing structure for CHEM046116: 2,3,6,7-tetrachloronaphthalene

108070
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -3.8961    1.6168   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -1.6170   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.6169    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.6171   -0.0016 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   -0.7075    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.3944   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.3944    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.3945   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.3943    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.6958    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.6958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.6959    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.4835   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.4835    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    2.4836   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -2.4834    0.0011 H   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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108070

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 0.18
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 6 7 8 13 14 rings
6 5 6 9 10 11 12 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>
0001A62600000001

> <PUBCHEM_MMFF94_ENERGY>
34.9871

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340195315452520375
10608611 8 18410571790423546144
10967382 1 18266458887502017062
11132069 177 18411412878211250304
11471102 20 18410851027764357341
11769659 78 18410852161593512326
11806522 49 18265330788661882103
12032990 46 18410578387493273827
13140716 1 18410575041713406337
13296908 3 18410575084663202342
14144814 61 18410855477308031131
14325111 11 18410575093253188896
14576447 43 17840856692660523863
14897335 6 18411415115884137972
15196674 1 18410573985151451137
15219456 202 18411419513893459424
15442244 35 18338798918605141312
15536298 74 18413670210380545542
15775835 57 18410579482709901825
16945 1 18410575084663078917
17804303 29 18340209592123973582
18186145 218 17895189978579405702
19422 9 18410858762958148839
200 152 18131342038648803935
20510252 161 18343587369180325913
20645477 70 18342454811726164262
21267235 1 18410864256221716675
21501502 16 18410856563934756865
21501925 9 18410001152921640466
221490 88 18409174315740310098
2334 1 18410856593999527943
23402539 116 18271232812154837206
23402655 69 18342164541400242941
23463225 33 18409166589193988030
23552423 10 18261111889225472518
23559900 14 18342172207906283874
2748010 2 18410573989446418598
3312278 4 18413392055165953345
335352 9 18266458698291347910
5104073 3 18410855460128162762
528886 8 18339356366642178993
53812653 166 18342736338258410504
57096353 35 18338517563639595606
69090 78 18340762650915288405
7364860 26 18342175566607255778
8809292 202 18334019354317851323
9709674 26 18409452526336192874

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
7.3
2.17
0.63
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.221

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046116: 2,3,6,7-tetrachloronaphthalene

Structure for CHEM046116: 2,3,6,7-tetrachloronaphthalene