T3DB: Showing structure for T3D2059: 2,3,7-Trichlorodibenzo-p-dioxin

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36614
  -OEChem-10171907083D

22 24  0     0  0  0  0  0  0999 V2000
   -4.6365   -1.8240   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    1.4039   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.1214    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.3139   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.5341    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.7319    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -0.5118   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.8796   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.4359    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.3554    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.1352   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.6560   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.8135    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.5798    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.3595   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    1.0337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -2.5204   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    2.4413    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.2207   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    1.6475   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  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  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36614

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.17
5 -0.17
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00008F0600000001

> <PUBCHEM_MMFF94_ENERGY>
46.6396

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412537721804285111
10608611 8 18411133666672118721
10967382 1 18338797810292588774
11132069 177 18411695487022507696
11471102 20 18411416211464665460
11806522 49 18336826515078036855
12032990 46 18410577305250861226
12236239 1 18040436581896172166
12403259 226 18411693318117257857
12507560 40 18342735264563831784
13288520 33 18411984633253901174
13675066 3 18202278126114597554
13862211 1 18411133662377372302
15196674 1 18410856581130521764
15442244 35 18266741281717786762
15536298 74 18341894121415916800
16945 1 18266740181868646149
17804303 29 18412266137968335172
18186145 218 17822284695451888598
18522853 276 18343018874519038256
200 152 18059852874283105775
20645477 70 18412546518166397886
21267235 1 18410301327764146411
21452121 103 18200019768403199744
221490 88 18335990882025003250
23402539 116 18342450430875060631
23402655 69 18413388734971552300
23463225 33 18409167718659727572
23559900 14 18341609313650040608
26918003 58 18272930496762874368
2871803 45 18260821639905142547
3004659 81 18260835852790669326
335352 9 18338798914062423421
3545911 37 18411138000715782229
4214541 1 18410855456213106561
474 4 17096936982462772948
4990 188 18201727240713722486
5104073 3 18411418431561786232
559249 180 18336823108873896826
633830 44 17530685432873775824
69090 78 18341890788294370423
7364860 26 18268147557026980254
77779 3 18410294730699251757
8809292 202 18261115200708834370
9709674 26 18410862087321293510
9981440 41 17398108739365008320

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
10.26
1.94
0.61
1.59
0.01
0
-1.79
0
-0.85
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.704

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2059: 2,3,7-Trichlorodibenzo-p-dioxin

Structure for T3D2059: 2,3,7-Trichlorodibenzo-p-dioxin