T3DB: Showing structure for T3D2062: 1,4,9-Trichlorodibenzo-p-dioxin

158074
  -OEChem-10171907083D

22 24  0     0  0  0  0  0  0999 V2000
   -1.7998   -3.2458    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.9314    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -2.5257    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.2079   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    1.6137   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.6601   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    0.7182   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.3126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.0659   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.5340   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.2314    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    1.9397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.3583    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.0474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -1.6858    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    0.7377    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -0.3318    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.1044    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  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
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158074

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 0.18
12 0.18
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 -0.18
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>
0002697A00000001

> <PUBCHEM_MMFF94_ENERGY>
47.3157

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16105013190630135019
10608611 8 18411979169728699776
10616163 171 18339364187846690438
10967382 1 18410575106196041606
11132069 177 18337948008232402352
12173636 292 18410852123350367653
12500047 106 18410568457666068036
12553582 1 17978230787673039851
13140716 1 17979638162551000425
14144814 61 18410856555381765176
14178342 30 18337657715998848738
14223421 5 18339643459420281946
14790565 3 16397204041919651064
15196674 1 18410855442964142853
15375462 6 18339361988648900390
15442244 35 18338515214593223018
15536298 74 18342458132220816522
16945 1 18338516446969249029
17492 89 18410292501701831443
18186145 218 18200038321923238176
19591789 44 15892231293132369600
200 152 18059567040389311189
20510252 161 18343303648030827345
20645477 70 18412259519439816463
21267235 1 18410583889557415570
21501502 16 18411136930899640956
221490 88 18337399330835321538
2334 1 18339361864015688387
23366157 5 18113620080278237326
23402539 116 18272082855741007943
23463225 33 18410011022550524308
23558518 356 18333737896731908899
23559900 14 18198902522902722830
238 59 16815977345887619645
2748010 2 18337393716943501813
3312278 4 18267588081432517506
335352 9 17978229361574514764
34934 24 18339071708931392407
350125 39 18338242544484416777
5104073 3 18410856546765483641
54173680 148 18265898140914570763
58051976 378 18340204210614341484
69090 78 18411978066264645303
7364860 26 18413388722645819366
74978 22 18410856521190851202
7832392 63 18410573942555465900
8809292 202 18262520423771632730
9709674 26 18412829100891379398

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
6.53
3.27
0.61
1.73
0.94
0
-0.55
0
-1.15
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.29

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2062: 1,4,9-Trichlorodibenzo-p-dioxin

Structure for T3D2062: 1,4,9-Trichlorodibenzo-p-dioxin