ContaminantDB: Showing structure for CHEM021312: 1,5-dihydroxyanthraquinone

8328
  -OEChem-10091916043D

26 28  0     0  0  0  0  0  0999 V2000
   -0.6104   -2.6012   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    2.6015    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -2.0701    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    2.0700    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -0.3749   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.3749   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    0.9813   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.9813   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.4058   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.4059   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.7640    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.7640    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    1.9485   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.9485   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.2031    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -0.2032    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.5565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.5565    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    3.0104   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -3.0104   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.0913    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    0.0911    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    2.3074    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.3074    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -2.6595    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.6593   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8328

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.4
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings
6 5 7 11 13 15 17 rings
6 6 8 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0000208800000001

> <PUBCHEM_MMFF94_ENERGY>
57.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338226090158757203
10411042 1 16248847621083972078
10608611 8 18410854356395601648
10616163 171 18411984697293542126
10863032 1 18412263930233663297
10967382 1 18266741285675150279
1100329 8 16249127291097972889
11132069 177 18411131398923709080
11471102 20 18338230457997728220
13140716 1 18338798905472319913
13221675 6 18338234868908119974
13897977 150 18410571743252557621
14790565 3 17692270538351069864
15196674 1 18410573985151451141
15442244 35 18338516331247874666
15536298 74 18342738503269651792
16945 1 18266741474643148806
17804303 29 18339366236524536926
18186145 218 18270967838547946580
193761 8 18194401327591718917
19591789 44 18410576167016456219
200 152 18059281103110534453
20510252 161 18271247217649299393
21267235 1 18410865334326949831
21501502 16 18410574002331320334
221490 88 18409175423889267314
2334 1 18410855460128161799
23366157 5 18113056039360846860
23402539 116 18342446011628311950
23463225 33 18337110068676344500
23559900 14 18270396076044534698
238 59 16888315328233334349
2748010 2 18410855425768423559
335352 9 18050285868932923839
34934 24 18337664218067742034
5104073 3 18410573985151452120
528886 8 18339073783389839187
53812653 166 18342734122155330640
69090 78 18341045229603655047
7364860 26 18341331171346665312
7832392 63 18339922619267195219
8809292 202 18334299742715256883
9709674 26 18411985762503674654

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.34
2.69
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.258

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021312: 1,5-dihydroxyanthraquinone

Structure for CHEM021312: 1,5-dihydroxyanthraquinone