ContaminantDB: Showing structure for CHEM044359: 2,3,7,8-tetrahydro-2,5,8-benzotrioxacycloundecine-1,9-dione

81082
  -OEChem-10101915433D

31 31  0     0  0  0  0  0  0999 V2000
   -2.4235   -0.0558   -0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.4725    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.8394    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8519    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    0.2102   -1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.0140   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -2.1423    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2129   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.7293    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.9840    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -0.2475   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.2742   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    1.9085    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    2.1877   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    2.3452   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.7712   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.0358   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.1872    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.5490    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -3.0778    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.4065   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -2.2761   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.9840    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    1.2924    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    1.5839   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    2.2759    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    2.2979    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.0562   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    3.2344   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    3.4383   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    1.9402   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
18
23
19
12
9
20
16
13
8
7
2
6
24
5
14
10
4
21
3
11
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.66
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.43
3 -0.56
4 -0.57
5 -0.57
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 5 acceptor

> <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>
00013CBA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.893

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 16466709660140909651
14251711 518 18339071691836101134
14251745 187 18412259519618943456
14386348 128 18339655523904301578
15775835 57 18412269432108082942
16945 1 18410569625786246859
19930374 2 17974247098200350344
22721475 48 18411140195006454445
2334 1 17906729559197323015
23419403 2 14072973924775129861
23559900 14 18272091540560493270
2748010 2 18266170828266783557
2897 32 18193272120612948940
44154327 71 18264499377392979933
57483677 51 18120091684637381294
59345606 82 18412258432680792679
66348 1 18339637837144587117

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.25
3.25
0.98
0.2
0.32
0.1
0.24
-0.26
-0.15
-0.12
-0.01
-0.08
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.443

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044359: 2,3,7,8-tetrahydro-2,5,8-benzotrioxacycloundecine-1,9-dione

Structure for CHEM044359: 2,3,7,8-tetrahydro-2,5,8-benzotrioxacycloundecine-1,9-dione