ContaminantDB: Showing structure for CHEM046111: 1,3,6,8-tetrachloronaphthalene

115115
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
    1.4958    2.8899    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    2.8897    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -1.7799    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.7796    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4857   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9296   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.1725   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.1724    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -1.6164   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.4740   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.4736    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.9181    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.9177   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -2.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -2.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    1.0021   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    1.0015    0.0002 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 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  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 6 7 9 11 14 rings
6 5 6 8 10 12 13 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>
0001C1AB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2732

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122626320927050789
10989021 7 18411699919492015107
11206711 2 18336830805460059703
11471102 20 18337949107976216631
11680986 33 18340192046940242672
12032990 46 18410577287981834438
12382932 28 18124029027539862720
12423570 1 11952770680757679858
13140716 1 18411706482629344177
15042514 8 18049443638921386714
15442244 35 18411703166418589290
16945 1 18410856559639828551
17990270 104 18410291436644023602
193761 8 18410575084663579109
19591789 44 16755512907504276542
20510252 161 18343017757558379818
20559304 39 18337672030956125288
20588541 1 17902792195474113577
20645477 70 18265605666864576151
20871998 184 18129940074717389326
21501502 16 18410864260516372173
221490 88 18191309484047509235
2334 1 18050287264876461349
23402539 116 18126550233203118637
23463225 33 18339363071128449351
23552423 10 18335702809582808982
23557571 272 18056767529282514294
23559900 14 17910672065379312902
2748010 2 18340762624934507524
3071541 250 18339087084924692831
335352 9 18338798893062249653
528886 8 17978504235334385648
54173680 148 18194402178264450802
5493415 88 18411695474253533426
7364860 26 18269274737034147384
8809292 202 18333455322101366643

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.37
3.16
0.63
0
2.22
0
-3.7
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.697

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046111: 1,3,6,8-tetrachloronaphthalene

Structure for CHEM046111: 1,3,6,8-tetrachloronaphthalene