ContaminantDB: Showing structure for CHEM007849: XANTHAN GUM

7107
  -OEChem-10091909163D

24 26  0     0  0  0  0  0  0999 V2000
   -0.0001   -1.3501   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5781   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    0.7480   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.7480   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.6482   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.6482   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    1.3716   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.3716    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.4119    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.4119   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.6088    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.6088    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.7824    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -0.7824    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.2163   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.2150    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    2.4563   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    2.4563    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.4975    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -2.4975   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    1.0999    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    1.0999    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.3763    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.3762    0.0024 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7107

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 -0.14
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 1 2 3 4 5 6 rings
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001BC300000001

> <PUBCHEM_MMFF94_ENERGY>
41.0288

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852161593707205
10967382 1 18410575067530786438
11132069 177 18411694391837398304
11471102 20 18410851057876399820
11806522 49 18338231695333619679
12032990 46 18410579482709739427
13221675 6 18410573985151496610
13296908 3 18410576184174856099
13380535 76 18410855464423525351
14144814 61 18410856551055129851
14325111 11 18410856559645278688
15196674 1 18410855460128194277
15219456 202 18411981360035010932
15442244 35 18194965141123847146
15536298 74 18342739620029733504
15775835 57 18410860961981371904
16945 1 18194402190896008648
17844478 74 18040721350727780981
18186145 218 18040432170358175734
18522853 276 18413668015193516456
193761 8 17617941331223651525
200 152 18059846286425655797
20201158 50 18411138021731786739
20510252 161 18272934890693967929
20645477 70 18340483383251535991
21267235 1 18410865360028175330
21501502 16 18410856563934776356
21501925 9 18410001144252383202
221490 88 18336554914305077250
2334 1 18410575119022817284
23402539 116 18343291570144642206
23402655 69 18341046341789454685
23463225 33 18408886226397574724
23559900 14 18341608167030987514
2748010 2 18410855464423142236
3312278 4 18411984671523426569
335352 9 18122624946542778237
474 4 16951980668070789852
5104073 3 18410573993741393224
528886 8 18411132537105860274
53812653 166 18343297106595123400
57096353 35 18338517563655432868
69090 78 18342734118166227431
7364860 26 18269273637369954600
8809292 202 18261116295920291571
9709674 26 18411423924915147462

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.62
1.74
0.61
0
0.04
0
-0.29
0.01
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.323

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007849: XANTHAN GUM

Structure for CHEM007849: XANTHAN GUM