T3DB: Showing structure for T3D2001: 2,3',4,5,5'-Pentabromobiphenyl

154475
  -OEChem-10171907063D

22 23  0     0  0  0  0  0  0999 V2000
   -0.2623    2.9550   -0.0915 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -2.6657    0.0830 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.3961   -2.8347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -0.2171    2.8526 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    0.4141   -0.0131 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.0794   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.0444    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.3210   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -1.0907    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.0668    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.1432   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.0200    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.3919   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.2642   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.1878    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    0.2212   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.2865    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -2.0592    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    0.0101    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.1259   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.3608   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.3805    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 0.11
13 -0.15
14 0.11
15 0.11
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
5 -0.11
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 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>
00025B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5467

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17894903045137306931
10465860 71 18338532905336850701
11132069 177 18342733014401719913
12236239 1 17603587408786492260
12553582 1 18408327713541190915
12788726 201 18114471054469604041
13009979 54 17677605368201974160
13083527 12 17551485053445435191
13134695 92 15068893128116741834
13140716 1 18338234998643343073
13296908 3 18060423529397534119
13544592 145 17703800184445413727
13583140 156 17910916263985890584
13760787 19 17313396650979704427
13760787 5 16805317808173318467
14022347 108 18411145709839232793
14386348 63 17917715694709205167
15219456 202 17418087728465069218
15342168 16 16270778200158262792
15375462 189 17822010921509854025
15842332 3 17603588495592566240
16752209 62 18262520273737849685
16945 1 18410292489317218885
18186145 218 17702950223149358609
19049666 15 17558833888485935848
19784866 34 16227194663245233708
200 152 16515675624462453969
20279233 1 17847059982355027263
204376 136 15983673724234873970
20600515 1 18341322349441888457
20871999 31 18264222442333922855
21065201 7 18342178842908076199
21486144 27 16702010998478064812
21639500 275 15792021116250572318
22112679 90 17967815998875785380
2255824 54 16298389029139350666
22943178 12 17704072888898426054
23175994 123 16271102405853927404
23366157 5 17752764912091358565
23402539 116 18412255151368171703
23557571 272 18201719514041709080
23559900 14 18271813401939869934
23598291 2 17385723590838037134
2838139 119 15265955238835837043
31174 14 16558750079592653236
474 4 14763480786583815314
5104073 3 18336543941001214417
57096353 35 17603877752950148142
5902787 121 18336260257983863073
6049 1 17632304449507681416
621550 5 17344657918568074204
7364860 26 17982736573501989561
7615 1 17530960267989289556
77492 1 17603587408918354566
81228 2 18270410369131492577
90316 7 18262223422514806697
9981440 41 17251775806645587172

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
9.21
2.12
2.1
3.88
0.69
-0.05
-2.59
-0.1
2.53
0.06
-5.1
-0.45
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.651

> <PUBCHEM_SHAPE_VOLUME>
231.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2001: 2,3',4,5,5'-Pentabromobiphenyl

Structure for T3D2001: 2,3',4,5,5'-Pentabromobiphenyl