Showing structure for FDB010905 (Kahweofuran)

526931
  -OEChem-09042104593D

17 18  0     0  0  0  0  0  0999 V2000
    1.1246    1.7465    0.0950 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.9946   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.8857    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -0.8111    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.4682    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    0.5462   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    0.3402   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.6894   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    1.2798   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.1931    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.6020   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    0.8017    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    0.6294   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -2.7654   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    1.0953    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    2.3171    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    1.1678   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
526931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
14 0.15
2 -0.28
3 0.18
4 -0.18
5 0.05
6 0.23
7 -0.04
8 -0.01
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 5 6 rings
5 2 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00080A5300000001

> <PUBCHEM_MMFF94_ENERGY>
15.5967

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.409

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10789246271875557699
14325111 11 18410293579901392909
16945 1 18266458904571233394
18185500 45 18409727344303148042
19973954 147 18266461086414743180
21040471 1 18410854365032885592
23402655 69 18196637520370535557
23552423 10 18189897706774374622
241688 4 16826156533968293634
2748010 2 18411139129885921374
29004967 10 17968106265428777576
5084963 1 18201441444715075225
528886 8 18339074895886731992

> <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.17
1.84
0.62
0.16
0.05
0
0.82
0.11
0.07
-0.03
-0.04
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.372

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI