ContaminantDB: Showing structure for CHEM006065: HYDROXYLATED LECITHIN

97663
  -OEChem-09042104313D

18 17  0     1  0  0  0  0  0999 V2000
    0.9305   -1.5718    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -0.8916   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.9216   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.2486    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    1.6729    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.5887    0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.7562    0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0797    1.1015   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.1542   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.6399    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.8369    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.1329   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.0317   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.5939   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.4277    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    1.4936    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -2.4718    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.7466    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97663

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
16
14
15
3
10
11
13
2
5
6
4
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
14 0.36
15 0.36
16 0.37
17 0.5
18 0.4
2 -0.57
3 -0.57
4 -0.44
5 -0.99
6 -0.39
7 0.33
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
3 1 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00017D7F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17530685437358549761
12897270 3 12396310248250233945
18185500 45 18120920720953009674
21040471 1 18119243111185728648
21922407 69 15909621615581965940
23235685 24 18116712009411524612
23552333 60 18343863316280931968
23552423 10 18410565210559684917
24536 1 17488152998769640516
29004967 10 17967529073369220161

> <PUBCHEM_SHAPE_MULTIPOLES>
172.36
3.72
1.46
0.91
1.96
0.07
0.08
-0.27
-0.49
-0.86
-0.11
0.15
-0.16
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.467

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006065: HYDROXYLATED LECITHIN

Structure for CHEM006065: HYDROXYLATED LECITHIN