ContaminantDB: Showing structure for CHEM046108: 1,3,6,7-tetrachloronaphthalene

180529
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
    1.4209   -3.0632    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.3789   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.8515    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    1.5309   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -0.6012    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.2470    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    1.5403   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.3284    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.8821   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.6703    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.3321    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    2.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    2.5470   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -1.2405    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180529

> <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 0.18
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
7 -0.15
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>
0002C13100000001

> <PUBCHEM_MMFF94_ENERGY>
36.2518

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16825308325958483282
10608611 8 18410009905806656581
10967382 1 18266458706976351013
10980938 120 18410294687744284658
11132069 177 18409725153759291208
11471102 20 18338794516179513797
11680986 33 18266744584299944843
12390115 104 18198923554967837600
12932764 1 17386848305433736367
13140716 1 18265337205416810699
13380535 21 18338242565795443529
13380535 76 18335137630731531530
13897977 150 18338231570605436269
14325111 11 18410573989478385248
14614273 12 18260537940003361277
14648413 74 18265899051189109803
14897335 6 18411413977934114837
15042514 8 17976539739074402642
15196674 1 18410855460376205060
15219456 202 18410858737204039397
15442244 35 18051975818594965579
15536298 74 18342739585548682414
15775835 57 18411985749518305496
16945 1 18122343484577628071
17990270 104 18338234847486336402
193761 8 18266740177573626887
200 152 18201430433125842631
20510252 161 18272092746254378521
20645477 70 18272086042126817223
21267235 1 18410582798456387310
21501502 16 18410289173227933043
21524375 3 18261671597000772832
21650355 55 17036393100423538362
2334 1 18410855443228055843
23366157 5 18041283149867571082
23402539 116 18197207259822778078
23402655 69 18342164532810386309
23463225 33 18334571326724877288
23552423 10 18336549317614524351
23559900 14 18197210361338077490
2748010 2 18410296865371967991
2871803 45 18411133679905096023
3312278 4 18413673508673147745
335352 9 18194683657266941406
43471831 8 18408318904394598362
5104073 3 18410292497321579032
528886 8 18339075020577849202
53812653 166 18342453738052989816
58051976 378 18339923843364594902
7364860 26 18269273452860141830
7832392 63 18339924792774127397
81228 2 17189522604335290978
9709674 26 18409735058049022571

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
6.27
2.68
0.63
0.76
1.36
0
-2.18
0
-0.4
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.459

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046108: 1,3,6,7-tetrachloronaphthalene

Structure for CHEM046108: 1,3,6,7-tetrachloronaphthalene