ContaminantDB: Showing structure for CHEM046096: 1,2,5-trichloronaphthalene

154369
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -2.3689   -2.1195    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    1.9698    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624    0.6750    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.6634   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    0.5584   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.6382   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.7696   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.8746   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.5332    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    0.5742   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.7758   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.8809   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.6794    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.7343    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.8424   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    2.7300   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.8243   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.7064    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154369

> <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 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
6 0.18
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00025B0100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1112

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336543828825817565
10967382 1 18410573967976889189
11132069 177 18410849992751040152
11471102 20 18338230462577694517
12251169 10 18336820892971127842
12382932 28 18411981385963122515
12423570 1 8332207228467216299
12524768 44 18336830788290772063
13140716 1 18410009948629450090
13380535 21 18411428331630123195
13380535 76 18410007753895880226
13897977 150 18410852191742757421
14325111 11 18410574028106522273
15219456 202 18408608084399881899
15536298 74 18343584040649112948
15775835 57 18342181093507739080
16945 1 18338517409131613606
17844478 74 17968388831738754749
17990270 104 18124314909037162678
193761 8 18410572902867269254
19973954 147 18411139095710831666
20201158 50 18337953381109882443
20510252 161 17983583184459738344
20588541 1 18411420579303805195
20645477 70 18340763737700250639
21501502 16 18411133666708840595
2334 1 18338797943463098122
23388829 49 18051408771121561063
23402539 116 18198045998569592519
23402655 69 18341883079392680837
23463225 33 18408884010057241450
23552423 10 18334859415619005278
23559900 14 18199758093563606332
2748010 2 18338801220544237598
3312278 4 18339928220047104009
5084963 1 17985822640383868656
528886 8 18411414024930556050
53812653 166 18271241737123518416
7364860 26 18342739581527995716
8809292 202 18334019362818297043

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
5.03
2.52
0.63
1.36
0.36
0
-0.9
0
-0.38
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.146

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046096: 1,2,5-trichloronaphthalene

Structure for CHEM046096: 1,2,5-trichloronaphthalene