T3DB: Showing structure for T3D2053: 1,4-Dichlorodibenzo-p-dioxin

41118
  -OEChem-10171907083D

22 24  0     0  0  0  0  0  0999 V2000
   -2.1071    3.1240    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -3.1238   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    1.4269   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.6970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.6970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -0.6971    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.3984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    1.3984   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -1.3985    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.6980    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.6980    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -0.6981    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    2.4847   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -2.4848    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    1.2256    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -1.2255    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.2397   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.2399    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41118

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
6 3 4 5 6 7 8 rings
6 5 6 9 10 13 14 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000A09E00000001

> <PUBCHEM_MMFF94_ENERGY>
45.862

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822478151925168
10616163 171 18411703231144350774
10967382 1 18410856529596195463
11132069 177 18411132563070842872
12173636 292 18338513019844173877
12500047 106 18338229358628856380
12553582 1 17906457975625903191
12730499 353 17468755192023182925
13140716 1 18266743669450565235
13221675 6 18410011035245652058
13380535 76 18341330002857039623
14144814 61 18410292484605416408
14178342 30 18336531773216381122
14325111 11 18410855434606576672
14790565 3 18268155271284453985
15042514 8 18409453617695872539
15196674 1 18410573989446418436
15309172 13 18339370643387836105
15442244 35 18265330608410327794
15536298 74 18342175566438457216
16945 1 18410575089068816007
17804303 29 18413112749173873436
18186145 218 18128542561326589168
193761 8 15744725193842367110
200 152 18060409231920631477
20510252 161 18271246023796246545
20871998 184 18201442531653446935
21267235 1 18410302423059934666
21501502 16 18410012139305298764
221490 88 18337962310916661530
2334 1 17978229692260622383
23402539 116 18271800242545170855
23463225 33 18408322181396271996
23557571 272 18271537501567023774
23559900 14 18342453751665735856
238 59 16526905804591060021
2748010 2 17980472683328576553
3071541 12 17259343263657252421
3091708 16 9057570631610486355
3312278 4 18338518650282301170
335352 9 17906452130375191710
474 4 17096659884215960068
5104073 3 18410855468807781162
54173680 148 18337955700513723491
69090 78 18412540990353343295
8809292 202 18335423507875809730
9709674 26 18342461430545164814

> <PUBCHEM_SHAPE_MULTIPOLES>
321.27
6.36
2.91
0.61
3.85
0
0
0
0
-2.52
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.667

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2053: 1,4-Dichlorodibenzo-p-dioxin

Structure for T3D2053: 1,4-Dichlorodibenzo-p-dioxin