T3DB: Showing structure for T3D2038: Tribromobiphenyl Ether

39506
  -OEChem-10171907083D

23 24  0     0  0  0  0  0  0999 V2000
    2.5924    0.7570    2.5800 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -2.5812    1.0103 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.5528   -0.3938 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3937    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.9359    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.5431   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -0.3495    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.7530   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.1560    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.0990   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.8180    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.2848   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.0007   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.7020    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027   -1.1593   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9860    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.7550   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    0.4112   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.9380   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -1.0248    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -1.1130   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.8269   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
9
8
6
10
14
11
5
7
1
12
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.17
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
6 5 7 8 11 12 13 rings
6 6 9 10 14 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>
00009A5200000002

> <PUBCHEM_MMFF94_ENERGY>
50.481

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989210351910598682
10751810 167 17675931984091674611
11031198 65 13767935598101049048
11471102 22 17203324490494055384
11582403 64 16542346409472831712
12202030 40 18201449115532174475
12236239 1 16950558870159080664
12251169 10 15913324689182148004
13296908 3 18272369767339141516
13533116 47 17131837581804138319
13538477 17 17603585252807965859
14115302 16 17894915148138609135
14252887 29 18059855090575940489
14289901 80 16558745745754380387
14386348 63 18272374178254879710
14787075 74 13968568080098972709
16752209 62 18113892728817593009
16945 1 18260550009125219729
19049666 15 17915459398207270216
19141452 34 18060419153691049103
19862831 5 17095246929483735679
200 152 16702014245378512213
20279233 1 18343304772895358230
204376 136 16771521110264238064
20600515 1 18262499477390593385
20645476 183 16443350888123116403
20645477 70 17632858620315795950
20871999 31 18261126152838275628
232386 152 17968643999771557616
23402539 116 18336819823898720277
23402655 69 15285362803522430022
23557571 272 18412537721577717865
23559900 14 18336265729698546540
23598291 2 16372122200950313632
26918003 58 16702300135650246391
3060560 45 14996006523701814194
3082319 5 16877949346937755406
31174 14 17275099535671089040
3286 77 17561084683029366964
474 4 15625362675545780858
74978 22 18041003959349030517
77492 1 16950562151514257144
81228 2 18270972236811359569
9709674 26 18412824720008562327

> <PUBCHEM_SHAPE_MULTIPOLES>
341.23
8.23
1.85
1.74
3.88
0.68
0.6
2.39
-0.88
1.58
0.23
-2.46
0.06
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.248

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2038: Tribromobiphenyl Ether

Structure for T3D2038: Tribromobiphenyl Ether