T3DB: Showing structure for T3D2329: 7,8-Dichloro-2-dibenzofuranol

156484
  -OEChem-10171907143D

22 24  0     0  0  0  0  0  0999 V2000
   -3.8561    2.2573   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.8381    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.8600   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.6646   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -1.0138   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -1.0899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    1.3280    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.2086    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.4012   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.5694   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.7564    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    0.9690   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -0.3724   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.6087   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.3708    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    2.2709    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -2.4492   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -2.6301   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -0.9377   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  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 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156484

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.18
15 0.18
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.45
3 -0.28
4 -0.53
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0002634400000001

> <PUBCHEM_MMFF94_ENERGY>
32.5974

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16249128387359566791
10608611 8 18410853243988632900
10967382 1 18410575123365296326
11132069 177 18410849932563475632
11471102 20 18411134757762344214
11806522 49 18337107968780403631
12390115 104 18270982183718162065
13140716 1 18264768770404874571
13380535 76 18409449219411783082
14144814 61 18409729547441957930
14325111 11 18410573967998040160
14897335 6 18411134723275901300
15196674 1 18410573963687261605
15219456 202 18411139112711372335
15442244 35 18194682566667248154
15536298 74 18341896277373389918
15775835 57 18411141320366896864
16945 1 18266741466085018630
17802600 8 18411132541369211417
18186145 218 18271815566371317140
200 152 18201711869532211111
20510252 161 18343023281155523153
20645477 70 18343303630703420982
21267235 1 18410864252037447718
21501502 16 18410570656578306971
21652331 79 18410575114939015457
221490 88 18338243669417877042
22854114 111 18334296448617492582
23402539 116 18339353167303286135
23402655 69 18343298141587231181
23463225 33 18335981991347709334
23557571 272 18272662250274840565
23559900 14 18198901397183824670
2748010 2 18410578361749584150
335352 9 18122626046086119518
4214541 1 18410856525417415617
474 4 17531534307812279772
4990 188 18059585663362186606
5104073 3 18409448055216813633
57096353 35 18340203089226872911
633830 44 18342174410475128637
69090 78 18342736342759073495
7364860 26 18341896234624586294
77779 3 18411139108542960037
9709674 26 18411424994346205887

> <PUBCHEM_SHAPE_MULTIPOLES>
321.27
8.23
2.07
0.61
0.75
0.36
0
1.84
0
0.49
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.147

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2329: 7,8-Dichloro-2-dibenzofuranol

Structure for T3D2329: 7,8-Dichloro-2-dibenzofuranol