Showing structure for FDB012306 (L-Arabinose)

5460291
  -OEChem-10181900233D

20 19  0     1  0  0  0  0  0999 V2000
    0.2711   -1.5965    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    1.4744   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.8258    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -0.1540    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.3075    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -0.3244   -0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2912    0.2357    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519    0.5906   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4538   -0.7250   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.0191   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.5000   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.4402    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    1.5533   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.6899    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.8931   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.4506    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.1900   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.3052   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.4971    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    0.7054   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460291

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0053514300000001

> <PUBCHEM_MMFF94_ENERGY>
13.8875

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040441013838120175
10857977 72 18335698407726614297
11062470 55 9079116643956290591
12897270 3 18335136496970662397
12932764 1 18272078401047441015
14325111 11 18408042896736831380
21040471 1 18408598162956882254
23235685 24 18113899377121057471
29004967 10 16774085059394232030
5084963 1 18341614836376674404

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.9
1.14
0.81
0.48
0.03
0.09
0.4
0.12
0.22
-0.01
-0.21
-0.13
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.309

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI