T3DB: Showing structure for T3D2107: 1,2,3,6,7,9-Hexachlorodibenzo-p-dioxin

47367
  -OEChem-10171907093D

22 24  0     0  0  0  0  0  0999 V2000
   -2.5422   -2.7805    0.0024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.9010   -0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -3.3211   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -0.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    2.2698    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    0.9532    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -1.3549   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.4794    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.4945   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.8900   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.7657    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    0.6190    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.0506   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    1.7272    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.1749    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.6028    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.2141   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    1.1724   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    0.3385    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -1.0480    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    2.8058    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.6990    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
6 11 12 15 16 19 20 rings
6 7 8 9 10 11 12 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000B90700000001

> <PUBCHEM_MMFF94_ENERGY>
55.4793

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474107596671723782
10608611 8 18410008840543912917
10616163 171 18339644541631221495
10967382 1 18410575063309828070
1100329 8 17404585472326170432
11471102 20 18410853235751879452
11578080 2 17096912586657979454
12107183 9 17692818086371725265
12500047 106 18411132528785139233
12788726 201 17345479180365351457
13140716 1 18195246839217168360
138480 1 17906453229898167566
14178342 30 18338782490413412650
14790565 3 18264776635250389220
14866123 147 16540458311594354098
15196674 1 18410573950802275271
15442244 35 18123751958983436722
15536298 74 18342176631326706518
1601671 61 18409449172552180292
16945 1 18410575054819931878
17492 89 18339360769285240523
18186145 218 17822291224034410551
18681886 176 18340764940460112808
19591789 44 18123752216892334520
200 152 18131348618074516417
20510252 161 18271810082125367929
20645477 56 18261392222316285269
20645477 70 18200594692039639942
21267235 1 18410864286354819207
21421861 104 17824253805261745930
21501502 16 18410290324062806063
21709351 56 18410568517959180012
221490 88 18337117769563665090
23227448 37 18411698802969284605
2334 1 18122625213083996746
23366157 5 18041564620728753442
23402539 116 18341887489612106005
23402655 69 18341891861767364036
23557571 272 18273223014100418644
23558518 356 18042690691769097785
23559900 14 18269551650650244114
2748010 2 18120942973268254034
335352 9 18266741277159108134
34934 24 18410851032122550050
350125 39 18266179607480805252
3545911 37 18411702101303681480
4214541 1 18410856559893321953
474 4 17676492808231723364
5104073 3 18409449141933171323
543358 83 18339928099835485968
58051976 378 18341049700501255446
59755656 215 18410013238880529230
69090 78 18410571747979905119
7364860 26 18340206280899542550
77779 3 18410857629408497097
7832392 63 18411416181225671598
9709674 26 18411705369927281351

> <PUBCHEM_SHAPE_MULTIPOLES>
411.07
9.78
3.26
0.62
1.38
1.01
0
-2.59
0
-0.33
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.502

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2107: 1,2,3,6,7,9-Hexachlorodibenzo-p-dioxin

Structure for T3D2107: 1,2,3,6,7,9-Hexachlorodibenzo-p-dioxin