T3DB: Showing structure for T3D2264: 2,8-Dichlorodibenzofuran

21510
  -OEChem-10171907143D

21 23  0     0  0  0  0  0  0999 V2000
    4.3050    1.9869    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    1.9869    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9294    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.2167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.2167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.2007   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5545   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.5545    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.7948    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.7950   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.5592   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.6070   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.6070    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -0.8610   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -0.8610    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21510

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
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
3 -0.28
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 3 4 5 6 7 rings
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000540600000001

> <PUBCHEM_MMFF94_ENERGY>
28.8996

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854364911774148
10967382 1 18338797788780829029
11132069 177 18410288103543725601
11471102 20 18339638919544950117
11543360 7 15769484417504658125
12346645 44 18409729590354675096
12390115 104 18270138896869922009
13140716 1 18335701598396990914
13380535 76 18410572889935193415
14144814 61 18409448093929553738
14325111 11 18410855468723397120
14415576 193 18411140233987974092
14897335 6 18411415111557294805
15196674 1 18410575084663117892
15219456 202 18410858758684222083
15442244 35 18194964045928298650
15536298 74 18341896294700932662
15775835 57 18410859858174835301
16945 1 18194966244656239395
18186145 218 18272661116524832360
200 152 17989197140812703439
20510252 161 18342462585901462347
20645477 56 18334295349222364213
20645477 70 18272369720068361775
21267235 1 18410864260516625507
21501502 16 18410849966865243567
2334 1 18410855494487932643
23402539 116 18272923916973255748
23402655 69 18272084981058846293
23463225 33 18335699416848905850
23559900 14 18272087146344887882
25 1 18337389331692234719
2748010 2 18410579482720354071
335352 9 18194401095774450038
474 4 17677054663031885140
4990 188 18059589000762915124
5104073 3 18408604755541687499
53812653 166 18342735264880349512
57096353 35 18340764969712403487
633830 44 18342457002175043229
69090 78 18339919329876167023
7364860 26 18269274560819539286
9709674 26 18411986883490171390

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
7.55
2.19
0.62
0
0.17
0
4.21
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.29

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2264: 2,8-Dichlorodibenzofuran

Structure for T3D2264: 2,8-Dichlorodibenzofuran