ContaminantDB: Showing structure for CHEM064427: 2-Amino-3-hydroxyanthraquinone

67029
  -OEChem-09222611313D

27 29  0     0  0  0  0  0  0999 V2000
   -0.5397    2.6721    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -2.6724   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.4035   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    1.4067   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    0.6961    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.7004    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.6999   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.6964    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    1.4473    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.4476    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    1.3924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.4004    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.7026   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    1.4000   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.3929    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.7021   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -0.6913   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    2.4800   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.4878    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.4865   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.4792    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758    1.2458   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.2322   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    2.4180    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    0.9046    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.3555   -0.0004 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 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  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 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67029

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.4
11 -0.15
12 -0.15
13 0.1
14 0.08
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 0.4
26 0.4
27 0.45
3 -0.53
4 -0.9
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000105D500000001

> <PUBCHEM_MMFF94_ENERGY>
63.41

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411692176019642131
10608611 8 18411134740376870025
10616163 171 18267870673264671254
10967382 1 18410575097547993799
11132069 177 18413101753846547257
11471102 20 18410570690937922004
12032990 46 18410015446393297387
12403814 3 17531239591129421405
13132413 78 18339926025324357045
13140716 1 18338521846022650403
13221675 6 18410291432148563675
13380535 76 18411701006097849886
13862211 1 18410568461839891395
14790565 3 18339371755837853609
15196674 1 18410855460238931591
15309172 13 18411990134980478395
15442244 35 18266177227979116218
15536298 74 18341895190656889220
16945 1 18122343755318764801
17804303 29 18340771451208332302
18186145 218 18113894944482784022
193761 8 17690279313891145583
19591789 44 18410573993958222251
200 152 18131625708406413877
20510252 161 18343585122590878073
21029758 11 18342452686223767537
21267235 1 18410583867929637267
221490 88 18263651816920340027
2334 1 18410856594316013059
23402539 116 18343292673967269407
23463225 33 18408886234834489525
23559900 14 18341892979212961936
2748010 2 18410575089269269703
3286 77 17346307198366963691
335352 9 18266458698359926173
34934 24 18339355391937771250
350125 39 18337674097073031324
43471831 8 18262797346162403795
474 4 17169277138183187228
5104073 3 18410856559655621298
537710 114 18410298033608548565
69090 78 18413103978645134559
8809292 202 18333736809894270979
9709674 26 18411987987386352814

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
7.57
2.31
0.6
1.07
0.01
0
-0.08
0
0.07
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.997

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064427: 2-Amino-3-hydroxyanthraquinone

Structure for CHEM064427: 2-Amino-3-hydroxyanthraquinone