ContaminantDB: Showing structure for CHEM046132: 1,2,3,6,7-pentachloronaphthalene

114908
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -1.3403   -2.8700   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -1.1242    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    2.0469    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.6307    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.5956   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.9048    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.1257   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    1.6588    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.5222    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.3610   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.0286   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.6322    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    0.7574    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.7466    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -2.3493    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    2.6094    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 0.18
15 0.18
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 7 10 11 14 15 rings
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001C0DC00000001

> <PUBCHEM_MMFF94_ENERGY>
41.8294

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416219801645728
10616163 171 18267307719127013430
10967382 1 18338797934846659846
11132069 177 18340199687623362560
12032990 46 18410296903979272179
12500047 106 18412257354818490528
12932764 1 17489581311687430792
13140716 1 18338240341044628081
13380535 21 18411144662215346048
13380535 76 18341892926987799183
14144814 61 18410293618302702736
14178342 30 18265318689918097816
14325111 11 18410575076078756865
14576447 43 17912913178549325743
15196674 1 18410856546760207909
15219456 202 18412263930434233804
15309172 13 18339370647587831865
15442244 35 18410572855923328898
15536298 74 18413670206117311200
15775835 57 18336270063093792109
16945 1 18266458891638852229
17804303 29 18340491067237795310
18186145 218 18262514793037625332
193761 8 17618222145055122853
19591789 44 18410013204404986387
200 152 18131340926215214589
20510252 161 18343867723186506993
20645476 183 18042147434225131974
20645477 70 18341890753692156150
21267235 1 18410301306379019690
21501502 16 18411136939595070556
2334 1 18410855460481726085
23402539 116 18270670970297826958
23402655 69 18342167869846773565
23463225 33 18409166584898981756
23557571 272 18200605794851833836
23558518 356 18261117399948419579
23559900 14 18271241613423898382
25 1 18047184151464316845
2748010 2 18410015399248832069
3312278 4 18266743673872217226
335352 9 18194401095674047854
34934 24 18267016339760389814
5104073 3 18410856542507511048
528886 8 18267016168103947545
54173680 148 18337392772019561283
58051976 378 18267304420702789644
69090 78 18411413986465708845
7364860 26 18342176679003850408
81228 2 18190172584823821523
8809292 202 18335707100271228370
9709674 26 18412548729779234086

> <PUBCHEM_SHAPE_MULTIPOLES>
318.04
6.98
2.69
0.63
1.63
0.7
0
-0.93
0
-0.71
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.25

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046132: 1,2,3,6,7-pentachloronaphthalene

Structure for CHEM046132: 1,2,3,6,7-pentachloronaphthalene