T3DB: Showing structure for T3D2434: 1,4,9-Trichlorodibenzofuran

51119
  -OEChem-10171907493D

21 23  0     0  0  0  0  0  0999 V2000
   -0.5207    3.2004   -0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    2.4611    0.0027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.3633    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.8260    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.4301   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.0742   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.3167   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.7759   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.8586    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.0674   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.5761   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    0.3502    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0480   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.3486   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -3.1509   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    2.4868   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    0.3493    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.5567    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.8878   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
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 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 4 5 6 7 8 rings
6 5 7 9 11 13 14 rings
6 6 8 10 12 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>
0000C7AF00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5081

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289185959964524
10967382 1 18050567644599633732
11132069 177 18411694366025390105
13140716 1 18411136930899647809
13897977 150 18411133653913667965
14144814 61 18338797788997184962
14790565 3 17327476116728457693
15196674 1 18410855490219319620
15375462 6 18338517555113093990
15442244 35 18049440344881878698
15536298 74 18343021112159965588
16945 1 18266740173341989095
17804303 29 18267871579650197326
193761 8 18410855481613716676
19591789 44 16751852156622683627
20510252 161 18054787282622732009
21267235 1 18410583889462606463
21501502 16 18410577283733839762
221490 88 18409455812202465186
2334 1 18338797934873059597
23388829 49 18124314067381620487
23402539 116 18269540650911756831
23463225 33 18409730659817388492
23559900 14 18270393881337118210
238 59 15588195480033807749
2748010 2 18411415146001513693
335352 9 18194401078525846685
5104073 3 18411418397513420658
54173680 148 18338237042167008954
7364860 26 18341612642160160496
7832392 63 18267866081954791392
8809292 202 18334582304250245083
9709674 26 18341614763425982391

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
5.54
3.21
0.62
0.14
1.4
0
-1.83
0
0.23
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.692

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2434: 1,4,9-Trichlorodibenzofuran

Structure for T3D2434: 1,4,9-Trichlorodibenzofuran