T3DB: Showing structure for T3D1961: 2,5-Dibromobiphenyl

180583
  -OEChem-10171907053D

22 23  0     0  0  0  0  0  0999 V2000
   -0.1508   -2.9357   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    2.3324    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.0929   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.1453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -1.3816   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.2603   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.2596    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    0.8331    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.5624   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.4898   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.4890    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.4550    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.6040    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    2.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.1736   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    0.1723    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.5580   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    0.5793   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.5777    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.6132    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    0.7825    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180583

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
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 -0.11
20 0.15
21 0.15
22 0.15
5 0.11
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0002C16700000001

> <PUBCHEM_MMFF94_ENERGY>
41.6307

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335422331070146494
10608611 8 18114739343785809957
11471102 20 18337669711362516716
11725454 13 16808655938175298885
12119455 92 18187354450427410632
12236239 1 17703788085496010801
12932764 1 17822010886907580787
13140716 1 18337668724290393082
13380535 21 18265904721110241478
13380535 76 18341609365105388438
13538477 17 17489575745742072831
13581323 91 15140682470938983001
13583140 156 16661465446400111488
14251717 144 18339919320880284359
14897335 6 18340483482357127552
15219456 202 18040155097780946181
15279307 12 17988636364039374863
15309172 13 18408608062708767483
15342168 16 18336556022132729373
15775835 57 18272651268070033180
16945 1 18338797806298542182
1741750 31 18198341952086838064
1813 80 17699301962539422542
18175812 5 17749394749679193303
18186145 218 18342179955536474220
19049666 15 17533492322961429069
19422 9 17775283833408276751
20279233 1 17676206857730064185
204376 136 18336828701242705784
20510252 161 17549260788941378456
20645477 70 18264761069956118559
20715346 28 17822015306418268276
21499 59 18340767134560581972
21501502 16 18266453385955255758
21524375 3 18342451595248949990
21639500 275 18412535522622787052
22079108 93 18129108986087719697
2255824 54 18270401586055182398
23419403 2 12052732604351021303
23557571 272 17095817525080161751
23559900 14 16443625688731224290
23598291 2 17917712344940786317
25 1 18413109485188814396
2748010 2 18336278928133209346
350125 39 17689160427777232376
474 4 18270960253894671624
495365 180 18192126266530967005
57096353 35 17774992527241097053
633830 44 18130520647005950517
77492 1 17703786981678814241
81228 2 17758115182610652378
8272917 22 18198066868084643895
9981440 41 16839911901658477688

> <PUBCHEM_SHAPE_MULTIPOLES>
300
6.39
2.37
1.04
0.27
1.65
0
-4.05
0
1.75
0
-0.95
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.706

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1961: 2,5-Dibromobiphenyl

Structure for T3D1961: 2,5-Dibromobiphenyl