ContaminantDB: Showing structure for CHEM017211: 1,8,9-Trihydroxyanthracene

10187
  -OEChem-09292103223D

27 29  0     0  0  0  0  0  0999 V2000
    0.0001    2.2774   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    2.2692   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    2.2691    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.2192    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.2192    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.1930    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9069    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    0.9061    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.9061    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.8798   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.2088    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.2088   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.1824   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9707   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -2.9677   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.9676   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.7341   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.7260   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.7264   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    2.6219    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.6791    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.5360    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10187

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
3 -0.53
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
48

> <PUBCHEM_CONFORMER_ID>
000027CB00000001

> <PUBCHEM_MMFF94_ENERGY>
61.5027

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571790423305792
10616163 171 18412267271760872511
10967382 1 18194401323339034086
11132069 177 18411411821617646946
11471102 20 18410288116565881494
12032990 46 18410860961981631747
13140716 1 18410856516695417786
13221675 6 18410573985157063682
13897977 150 18410853265399893100
14144814 61 18410855447269822202
15196674 1 18410575088958176135
15442244 35 18338516314062867162
15536298 74 18343021112160011066
16945 1 18410855460128350182
17804303 29 18411706456469188966
18186145 218 18272095963231933290
200 152 18059564811454382295
20510252 161 18343865506687762305
21267235 1 18410865360028318243
21501502 16 18410576188475000718
221490 88 18336554905683656538
2334 1 18410574019516503238
23366157 5 18040997371602226420
23402539 116 18342447145257013567
23463225 33 18409448085413550030
23559900 14 18341608196984884880
238 59 16092871369060112037
2748010 2 18410854369211827966
335352 9 18050568443442452222
350125 39 18410298007801801961
5104073 3 18410292510180074691
53812653 166 18271240629137727736
69090 78 18343015588800673383
7364860 26 18341894142885485016
7832392 63 18267303136211895906
84936 31 16055761919392923662
8809292 202 18261116295978385275
9709674 26 18411705391291451966

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.35
2.44
0.6
0
0.6
0
-0.57
0
0
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.95

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017211: 1,8,9-Trihydroxyanthracene

Structure for CHEM017211: 1,8,9-Trihydroxyanthracene