T3DB: Showing structure for T3D2186: 1,2,6,7-Tetrachlorodibenzofuran

41558
  -OEChem-10171907113D

21 23  0     0  0  0  0  0  0999 V2000
   -2.1717    2.5255    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.1626    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.7837    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.6806    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.6975    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.5627   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.1580   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.6109   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.7919   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.8158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.6507   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -2.0254    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.0459   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    0.5824   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    2.7449   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -3.1077    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    2.7376    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.9388    0.0001 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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  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
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41558

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
12 0.18
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 16 rings
6 7 9 11 13 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>
0000A25600000001

> <PUBCHEM_MMFF94_ENERGY>
36.1074

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16608852338159646939
10608611 8 18411416245439450785
10616163 171 18339927124778053358
10967382 1 18410855447259129637
11132069 177 18411979186918865241
11471102 20 18411133615153246503
12251169 10 18408885143981465520
13140716 1 18194124250703828217
13221675 6 18410293626871538187
13380535 76 18411982464174168783
14144814 61 18410855464591986266
15196674 1 18410573989552147343
15219456 202 18411703200847198183
15442244 35 18338516318415674834
15536298 74 18342176648680798382
16945 1 18410574023816751782
17492 89 18410855477414584915
17802600 8 18412539946349483104
17804303 29 18339927116293399284
1813 80 17095806525769234766
18186145 218 18272097071238589140
18522853 276 18412261735621718536
19591789 44 18049162168054682566
200 152 17917989507843879423
20510252 161 18271244924216124937
20645477 56 18335419071475110773
20645477 70 18342175531462138407
21267235 1 18337962306062680871
21421861 104 17823405016734460098
21501502 16 18411419526778387327
221490 88 18336554896946041890
2334 1 18122626316990877067
23402539 116 18343013428373906565
23402655 69 18342734096670363501
23463225 33 18409448081224032294
23557571 272 18200884001110460383
23559900 14 18342174462658352882
238 59 16526904713711662325
2748010 2 18338797819035510870
335352 9 18338516309773045007
34934 24 18412258458856947246
350125 39 18338520716652616153
3545911 37 18410856568277339860
474 4 17097217357890958540
5104073 3 18410575089174597835
53812653 166 18341891930919279496
58051976 378 18413108372575935740
69090 78 18413666911793064207
7364860 26 18413670193232708142
8809292 202 18261677081188940747
9709674 26 18410860996499892078

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
8.24
2.45
0.62
0.69
0.01
0
0.87
0
-0.02
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.975

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2186: 1,2,6,7-Tetrachlorodibenzofuran

Structure for T3D2186: 1,2,6,7-Tetrachlorodibenzofuran