ContaminantDB: Showing structure for CHEM046112: 1,2,3,5-tetrachloronaphthalene

91651
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5853   -2.8108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    2.4424    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.5065    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.5188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.1470   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.8182    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -0.1304   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    1.2024   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.1985    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    2.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.0301    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91651

> <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 -0.15
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 -0.15
9 0.18

> <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>
0001660300000001

> <PUBCHEM_MMFF94_ENERGY>
42.2466

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16249128387243333867
10608611 8 18410290294008922277
10967382 1 18338517572350991813
11132069 177 18267580397883796104
12382932 28 18267305524192854059
12423570 1 11661558180148030683
13140716 1 18122342642653229723
13380535 21 18267594674260155258
13380535 76 18338794619248218274
13897977 150 18267301121798504445
14325111 11 18338517434854145985
14648413 74 18410013200199404168
14790565 3 17476661780027392428
15442244 35 18338514127903343010
16945 1 18410575093353383206
17990270 104 18339924797100665286
18186145 218 18199473164425263485
193761 8 18410855485982407076
20510252 161 18272088271104086993
20511035 2 18201706341550611374
21501502 16 18410294679154538356
2334 1 17546165663355689313
23388829 49 17691121956146346135
23402539 116 18341599417808215399
23419403 2 16395407752797914792
23463225 33 18336828597841594344
23552423 10 18335139825570401086
23559900 14 18271810095611701876
25 1 17686052795536850261
2748010 2 18265897956135739263
34934 24 18195803200991665055
350125 39 18410017598156465177
528886 8 18267580393509759418
53812653 166 18196648493267703720
58051976 378 18268147737510442116
7364860 26 18342459257634279300
7832392 63 18051973623629586209
8809292 202 18261959642856012082
9709674 26 18413110562835488622

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.13
3.06
0.63
0.5
0.16
0
0.94
0
0.49
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.487

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046112: 1,2,3,5-tetrachloronaphthalene

Structure for CHEM046112: 1,2,3,5-tetrachloronaphthalene