ContaminantDB: Showing structure for CHEM046102: 1,2,4,6-tetrachloronaphthalene

108071
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -2.0812   -2.5953    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    3.3274    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.1261    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.0739    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.7343   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.5984   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.9686   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    1.6575   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.8326   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -1.7934   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    0.0956   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    1.4061   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.2317   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -1.5422   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.8426    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -2.8356   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    2.2352   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -2.3807   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108071

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
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 0.18
9 -0.15

> <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>
0001A62700000001

> <PUBCHEM_MMFF94_ENERGY>
39.9299

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856559639861031
11132069 177 18411978091897273186
11680986 33 18124308565344209857
12032990 46 18410863148272855779
12382932 28 18411699893706497738
12423570 1 11898573553738436833
13027679 85 18411981394627286645
13140716 1 18195251246170203225
13380535 76 18411418392965569646
14648413 74 18120372313948730945
14911166 2 18409721881342027207
14993402 34 18412822486910379111
15196674 1 18338797801671031655
16945 1 18410575041808377478
193761 8 17906452486778349061
19868273 325 18410011061015319478
20510252 161 18198904712534385808
20588541 1 18413390921120364299
20871998 184 18272932687233008327
21029758 11 18341887498502824597
21029758 27 18261403268713590717
21267235 1 18410583893683636271
21501502 16 18122907529890063322
221490 88 17975977880074270875
2334 1 18050287273397811172
23402539 116 18343291553254955855
23402655 69 18269545071050276517
23419403 2 16113376552163522679
23463225 33 18408040710603758798
23526114 1 18049724314970798781
23552423 10 18048878786460567727
23557571 272 18201447939301914316
23559900 14 18342174458764208268
2748010 2 18195521725661351124
3071541 12 18122908904222160325
3071541 158 18261108629577806549
3312278 4 18408887351631741418
34934 24 18410003347270178859
353137 74 18263358101270926936
528886 8 18411695499976091826
537710 114 18335427875862707629
53812653 166 18343015623059873314
5493415 88 18267021850155711131
7364860 26 18052539060453584889
81228 2 18339092470861395256
8809292 202 18261677072572846763

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.62
2.88
0.63
1.8
1.3
0
-1.25
0
-0.8
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.086

> <PUBCHEM_SHAPE_VOLUME>
166

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046102: 1,2,4,6-tetrachloronaphthalene

Structure for CHEM046102: 1,2,4,6-tetrachloronaphthalene