T3DB: Showing structure for T3D2330: 8-Bromo-2,3,4-trichlorodibenzofuran

175927
  -OEChem-10171907473D

21 23  0     0  0  0  0  0  0999 V2000
   -5.1445    1.6817   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.6709   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    2.7735    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.1679   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -1.7339    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.2996   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -0.7879    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -1.0768    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.1425   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.0434    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.6813    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    1.3698    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.0726    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.5635   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    2.6034   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    2.2216   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -2.7585    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.2630    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175927

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.11
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>
5
1 1 hydrophobe
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 15 rings
6 7 9 11 13 16 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>
0002AF3700000001

> <PUBCHEM_MMFF94_ENERGY>
34.3311

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338011710178294
10608611 8 18409727387205556061
10616163 171 18341050817145773271
10967382 1 18410573950812824774
10980938 120 18410574019801313954
11471102 20 18339077090525245495
12507560 40 18335144245181465041
12644460 14 18188212004961602418
13140716 1 18408319994915007787
13380535 76 18336263565061442002
13675066 3 18041006124566299193
14415576 193 18337112370953038076
14790565 3 17975140056472495596
15196674 1 18410855507446882433
15219456 202 18409730698614518937
15442244 35 18268149751501508898
15536298 74 18342176717315827124
16945 1 18410574024059552774
17492 89 18411699894087098183
18186145 218 18260543424644865013
200 152 17988920085294056231
20510252 161 18126290967660707105
20645477 56 18187081724726480029
20645477 70 18272653441307635015
21267235 1 18411145757084165239
21421861 104 17678730142727431506
21501502 16 18411415141901770639
221490 88 18337117846873121922
22854114 111 18409450323091550204
23366157 5 18113617889576007962
23402539 116 18201711847593391397
23402655 69 18342736308446619621
23463225 33 18410292488821431198
23558518 356 17970351635729473619
23559900 14 18342454803552934666
2748010 2 18409450292894826047
335352 9 18410575050709581348
34934 24 18412257316285006654
350125 39 18409169874528036549
3545911 37 18411139117312366129
4214541 1 18410855464755691813
495365 180 17703211975557125024
5104073 3 18336546109374142937
543358 83 18339929216521649664
633830 44 18410570725424254702
69090 78 18412258416128729559
7364860 26 18413108355696766102
77779 3 18410576222950848577
7832392 63 18412259549372309165
8272917 22 18341616966680550878
9709674 26 18410579504222064367
9981440 41 18121493820024967560

> <PUBCHEM_SHAPE_MULTIPOLES>
355.53
8.95
2.63
0.63
4.37
0.13
0
2.98
0
-1.63
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.074

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2330: 8-Bromo-2,3,4-trichlorodibenzofuran

Structure for T3D2330: 8-Bromo-2,3,4-trichlorodibenzofuran