Showing structure for FDB010936 (5,7-Dihydroxy-4H-1-benzopyran-4-one)

5281343
  -OEChem-09042105023D

19 20  0     0  0  0  0  0  0999 V2000
    0.8821    2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.6503   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.6777    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.7902    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.0263    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.3275   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.3622    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.6452    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.9876   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.3534    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.5018   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.7347   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    2.4055    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7740   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3200   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    2.6286   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.7625   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281343

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.16
10 -0.15
11 0.08
12 -0.14
13 -0.07
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 9 12 13 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0050963F00000001

> <PUBCHEM_MMFF94_ENERGY>
35.8387

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573967987419205
11471102 20 18338230458546555773
12382932 28 18340483477761623216
12423570 1 13084551110798562124
12524768 44 18408603673246896718
13380535 21 18265065780283543274
13380535 76 18339637953277619606
13897977 150 18410290337237942797
14251717 144 18411410692610856407
14325111 11 18410575102233539585
15775835 57 18335708259896528509
16945 1 18338516472818297504
193761 8 18122344845960915623
21040471 1 18338516464212512676
21501502 16 18338231699259146374
2334 1 18410575110496231687
23402655 69 18341601604410838365
23463225 33 18264205816288510418
23552423 10 18263082282876895444
23559900 14 18270975660807642860
241688 4 17258501041538986907
2748010 2 18409731742080542935
5084963 1 18130503020412435115
528886 8 18411132549980303609
53812653 166 18342453785466344208
63268167 104 18411984645806526249
66348 1 18410577253769262968
7364860 26 18343582924110551266

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.05
2.29
0.59
1.11
0.72
0
-0.96
0
-0.47
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.939

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI