T3DB: Showing structure for T3D1973: 3,4,4',5-Tetrabromobiphenyl

154383
  -OEChem-10171907063D

22 23  0     0  0  0  0  0  0999 V2000
   -3.2005   -2.9014   -0.2822 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.9016    0.2820 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    0.0003   -0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.0004   -0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    0.0000    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.0003    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.2022    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2025   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    1.0996   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -1.1000    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.2024   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    1.2023    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    1.0997   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -1.0998    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    2.1482    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.1484   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    1.9642   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.9648    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.9615   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -1.9614    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154383

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
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>
00025B0F00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5067

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124031506185145271
10616163 171 18411982489633268959
11315181 36 18334295383914158520
11806522 49 18262797488449757518
12107183 9 17759516673515195386
12173636 292 18412538804125202207
12236239 1 18113899359977988080
12251169 10 18408604751241477044
12390115 104 17986125023821149817
12500047 106 18341325591867532832
12553582 1 18052812843466109111
13140716 1 18269279143949953899
13288520 33 18413673517405273246
13760787 19 18334858337535007510
14144814 61 18336264561419800240
14178342 30 18337091407318003834
14508225 48 18268977856299968397
15042514 8 18339084903799218267
15196674 1 18337672043809307230
15442244 35 18264204708371538418
16945 1 18413389839342298759
17834072 33 18334297604332967100
18186145 218 16878215476028108746
18522853 276 18410292514691513760
19050596 39 18336264630144590690
200 152 18336541706958810663
20279233 1 16415203390172352422
20510252 161 18201159841454101705
20645477 56 18342177726453956145
21267235 1 18335993016428641818
21426921 1 18412544327363493271
2306618 200 18130797762954606193
23175994 123 16773802502117483088
23402539 116 18411414050784983399
23402655 69 18261109651832413052
23557571 272 18059860540989945008
23559900 14 18342167925291153008
26918003 58 17748829635125428659
2748010 2 17982720077038507609
335352 9 18411136953007448077
34797466 226 17703799150044311836
350125 39 18409450292874149121
3545911 37 18410575080605566438
4214541 1 18410575063373157588
474 4 17531537593446501908
5104073 3 18338797930836549562
559249 180 18264203613239475346
57096353 35 18189620625549403150
573450 72 18335410254149683154
58051976 100 18410292535960557246
58051976 378 18413952784441980206
67856867 119 18191022503260328828
69090 78 18410854348174860719
77779 3 18411420605421827054
9709674 26 18343306928948153959

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
10.58
2.53
0.72
8.95
0
0
0
0
-3.77
0
0.09
0
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.581

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1973: 3,4,4',5-Tetrabromobiphenyl

Structure for T3D1973: 3,4,4',5-Tetrabromobiphenyl