ContaminantDB: Showing structure for CHEM032511: Plastoquinone

10219885
  -OEChem-10012103273D

31 31  0     0  0  0  0  0  0999 V2000
   -0.3553    2.4324   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -2.6852   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.1779   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.5902   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.8701    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.4237    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.2543   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.0994   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.4965   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.7798   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    2.0374    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.1241    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -0.9278    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.1303    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.5158   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.1203   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    1.5306   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.9035   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.7698    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    2.4892    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    1.7711    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.8021   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -1.7581    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -1.2846   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.1742    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.5553    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.1527    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -0.0124    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.6931   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -1.7460   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -2.2414    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219885

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.29
11 0.14
12 -0.28
13 0.14
14 0.14
15 0.14
18 0.15
19 0.15
2 -0.57
3 -0.12
4 0.28
5 -0.12
6 -0.12
7 0.54
8 -0.14
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 12 14 15 hydrophobe
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
14

> <PUBCHEM_CONFORMER_ID>
009BF16D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.06

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413387622522041056
11680986 33 18050297976773168431
12251169 10 18341332270773617688
12382932 28 18411985728122369464
12507560 40 18201999907081838794
12553582 1 18122354737281700230
13140716 1 18053111906449324419
13581323 91 18410578396214765470
14420673 8 17905042548406975898
15209294 21 17774459187203339977
15375462 189 17972047095464901236
16945 1 18269009724677411213
17804303 29 18269282266233266822
1813 80 17240769450126637430
18186145 218 14405190534448193540
19049666 15 17842561743363553662
19422 9 17968105226194378240
20361792 2 16660358178198120574
20442098 301 18408317779276638554
20510252 161 18201443549407565913
20559304 39 18263656202372086700
20871998 184 18342177756339106559
21501925 9 18408324410178350092
21650355 55 18338225055087294264
22445834 79 18259700090873907058
2334 1 18267604441527411527
23402539 116 18271515464611905143
23419403 2 16625419134651778997
23463225 33 18335710454666794046
23552423 10 17614575056485539437
23559900 14 18199203793140887638
23598291 2 17532111460779431084
257057 1 17766269152484237799
27216 239 17488723697181843144
2748010 2 18123777282606408407
4072396 5 18408328770345615715
474 4 13758354501116337922
5706482 22 18340200800389144195
58807428 26 18265057920778469083
7097593 13 18262510399945347626
90316 7 18187926136265704060

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.83
2.24
1.04
4.73
0.16
-0.12
0.8
-3.14
-1.64
0.1
0.65
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.603

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM032511: Plastoquinone

Structure for CHEM032511: Plastoquinone