ContaminantDB: Showing structure for CHEM024735: 1,5-Dihydroxyxanthone

5480299
  -OEChem-10042217413D

25 27  0     0  0  0  0  0  0999 V2000
   -0.3521   -1.4760    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    2.5191    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.9434   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.3400   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.2915   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    0.8461   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.5280    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.0504    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    1.3224   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.6472   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    1.7508   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -1.0022    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -2.0455    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.3515   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -0.1026   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    1.2711   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    2.8239   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -3.0955    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -0.0995   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.4587   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.9687   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.9698   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -2.4767   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5480299

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 0.08
11 -0.15
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 0.45
25 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.08
8 0.08
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 1 5 6 7 8 9 rings
6 5 8 10 13 14 17 rings
6 6 7 11 12 15 16 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>
14

> <PUBCHEM_CONFORMER_ID>
00539F6B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1581

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008819016270461
10616163 171 18412547634319967495
10967382 1 18410575063204086183
11132069 177 18410285896014853608
11471102 20 18410288073663427956
12032990 46 18410860919052856418
12251169 10 18339361855425792866
12382932 28 18340767057071673256
13140716 1 18411417276326391858
13221675 6 18337953385330970715
13296908 3 18410856555360821939
13897977 150 18410852148729709508
14144814 61 18410856529743849691
15196674 1 18410855451543501957
15219456 202 18410854347731645144
15375462 189 18042125349471718890
15442244 35 18267304235771015994
15536298 74 18342738507601542352
16945 1 18266459991155702789
17804303 29 18340210678449869772
18186145 218 17749106660305192631
19107657 46 18411136909382742966
193761 8 16320904110254722500
19591789 44 16028750681152692399
200 152 18059844057316634093
20645477 70 18342173345486970823
21267235 1 18411146809319543207
21501502 16 18410012143320710703
221490 88 18409175432505673098
2334 1 18410855481687517730
23366157 5 18040998441012107886
23402539 116 18198892630843947727
23463225 33 18409730625563125676
23559900 14 18269269080847146170
238 59 15731456386519672821
2748010 2 18411135818476711638
3312278 4 18412266120672265641
335352 9 18122343471566080604
34934 24 18337945701639739963
5104073 3 18410575080410330107
53812653 166 18343015622917734320
69090 78 18339919316996539831
7364860 26 18341331171251687280
7832392 63 18411980226205862305
8809292 202 18334018276291648523
9709674 26 18412830153042439303

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.41
2.46
0.59
0.32
0.09
0
-0.72
0
-0.12
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.524

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024735: 1,5-Dihydroxyxanthone

Structure for CHEM024735: 1,5-Dihydroxyxanthone