ContaminantDB: Showing structure for CHEM023565: D-Apiose

4479683
  -OEChem-09042102303D

20 20  0     1  0  0  0  0  0999 V2000
    1.6609    0.3758   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.4560    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -1.9925   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.2417    1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.1986    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.4060   -0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1804   -0.8096    0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3226    0.8049   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.4606    0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0039    0.1769   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -0.9774    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.2914   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.8835   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.3343   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.5973   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.0997   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.2505    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -2.7177    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.7787    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -1.0792    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4479683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
23
18
2
22
12
19
7
21
4
16
8
6
26
17
15
24
1
13
3
11
14
10
20
25
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00445AC300000005

> <PUBCHEM_MMFF94_ENERGY>
26.7472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15375084352618975190
137420 1 9604465704847170940
16945 1 18113894970299988999
21040471 1 18410858780159162599
241688 4 17538852381801095098
24536 1 18116442431488643829
29004967 10 17385438800024910209
5084963 1 18115308860801917610

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.67
1.31
1.13
0.81
0.27
0.12
0.16
0.56
-0.01
-0.28
-0.23
-0.19
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.365

> <PUBCHEM_SHAPE_VOLUME>
103.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023565: D-Apiose

Structure for CHEM023565: D-Apiose