ContaminantDB: Showing structure for CHEM046095: 1,2,7-trichloronaphthalene

154370
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.3816   -2.5651    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.6995   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.3906   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.2399    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.9517   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.0207    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    1.7596    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.0376   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    1.3499   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.4189    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.9685    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    3.0381   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.1070    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    2.8422    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.9825   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.4509    0.0001 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 12  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
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154370

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
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>
00025B0200000001

> <PUBCHEM_MMFF94_ENERGY>
36.2994

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797934815004838
11471102 20 18410006667627824565
11769659 78 18411415107272883484
12032990 46 18408889550839489827
13140716 1 18339079418424270762
13690532 89 18409728439335322063
14115302 16 18040444312220341166
14144814 61 18410292480336848882
14325111 11 18410856546802743713
15196674 1 18410575076120766501
15442244 35 18411702084102674402
15536298 74 18342738537750871912
16945 1 18338517542180842628
17804303 29 18342177718095759728
17844478 74 18040439914622027713
193761 8 17689998259874022917
200 152 18059844057237564789
20510252 161 18272931574868458648
20645477 70 18410569613328782031
20871998 184 18201435831192955959
21267235 1 18410302401521775186
21501502 16 18340208591090534564
21501925 9 18410282615002665856
2334 1 18050287269103149203
23402539 116 18270952475624106367
23463225 33 18410013251438110380
23552423 10 18189618430726129932
23559900 14 18198059184921356078
25 1 17756973520464081509
2748010 2 17907015432273441749
43471831 8 18118964689519835306
5084963 1 18201718422887543657
528886 8 18267862959339474545
54173680 148 18337675320563990154
7364860 26 18342175630874016440
8809292 202 18334017219629577354

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
5.57
2.34
0.63
0.8
0.3
0
1.91
0
-0.23
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.519

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046095: 1,2,7-trichloronaphthalene

Structure for CHEM046095: 1,2,7-trichloronaphthalene