ContaminantDB: Showing structure for CHEM046091: 1,2,6-trichloronaphthalene

154344
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -2.0893   -2.3346   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.1408    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    0.3209    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -0.4784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.8531   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.7094    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    1.9145   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.5398    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0839   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.3571    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.6664   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.2920    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.0174   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    2.9460   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.5812    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    2.1056   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    2.5101   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.1320    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  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
  9 16  1  0  0  0  0
 10 11  1  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>
154344

> <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 0.18
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 -0.15

> <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>
00025AE800000001

> <PUBCHEM_MMFF94_ENERGY>
36.2452

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339638945605235384
10967382 1 18410856555350148998
11132069 177 18411696616894182256
11471102 20 18410288082395884789
12032990 46 18410018727832714051
12382932 28 18412826901662057787
13140716 1 18266743669529926889
13214271 11 18342452698902726870
13221675 6 18411139129849062927
13380535 76 18411418397202358766
14115302 16 18260839218931719101
14144814 61 18338517439085582577
14325111 11 18338797793171066660
14911166 2 18410285922148686837
15196674 1 18338798909777842791
15536298 74 18270963436654971534
15775835 57 18341617001087553952
16945 1 18410575067488607908
17844478 74 18041007206761056997
193761 8 17906172111271211077
200 152 18131060537749243685
20201158 50 18410575076078451571
20510252 161 18200594679154874465
20588541 1 18412829079368621711
20871998 184 18201441410434789647
21267235 1 18338525234831442047
21501502 16 18410008806120591685
2334 1 17978511158747729157
23402539 116 18342448240863706925
23402655 69 18341602669383334149
23463225 33 18408040710387442004
23552423 10 18189336925521013932
23559900 14 18342738533983425236
2748010 2 18123183773449057237
3312278 4 18409731789356968098
34934 24 18409722971857739563
5104073 3 18339080376175188842
528886 8 18411695499949568658
53812653 166 18343297089520573872
54173680 148 18337392763271280202
57005193 9 18336254682884295047
6333449 129 18412823590242135894
69090 78 18341608209569249311
7364860 26 18198060279557852238
8809292 202 18261958547554734731

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
6.03
2.08
0.63
1.98
0.43
0
-0.12
0
-0.89
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.545

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046091: 1,2,6-trichloronaphthalene

Structure for CHEM046091: 1,2,6-trichloronaphthalene