ContaminantDB: Showing structure for CHEM017696: 2-Methylanthraquinone

6773
  -OEChem-10091912473D

27 29  0     0  0  0  0  0  0999 V2000
   -0.0681    2.6032   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.7212    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.5262   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.8650   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.7470   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.6442   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.3831   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.5010   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.1165   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.3147   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -1.6658   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.0735   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.5479   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -1.2345    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.9555    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -0.4328    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.9440    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    2.1985    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.7504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -1.7072    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    2.6324   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.3145    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    1.5774    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -0.8915    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    1.8790   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    1.1581    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    0.2877   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6773

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.09
5 0.09
6 0.09
7 0.4
8 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00001A7500000001

> <PUBCHEM_MMFF94_ENERGY>
50.3796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032674851823311718
10608611 8 18410853235351206068
10616163 171 18339364179109056318
10967382 1 18410855438658639046
11132069 177 18411696573638573625
11471102 20 18410569565656490478
11680986 33 17978789339500452225
11806522 49 18411133684352823159
12032990 46 18410862044471425031
12403814 3 17530677727623306477
13132413 78 18411982489632892341
13140716 1 18265901250386367459
13221675 6 18410855477376739190
13380535 76 18411419522747514934
14144814 61 18410856551049881107
14790565 3 18338528507217174681
15196674 1 18410855438663965767
15309172 13 18411708672862256883
15442244 35 18122342376624051242
15536298 74 18342739581290761806
15775835 57 18411421695736865314
16945 1 18194401319154843079
18186145 218 18339646629016482284
193761 8 17834114525759810277
19591789 44 18410575067489114603
200 152 18131060550860959965
20510252 161 18272090461337038776
21029758 11 18343297106642732361
21029758 27 18187653560513614445
21267235 1 18410583889367466030
21501502 16 18339642209479297370
2334 1 18410855460312856067
23402539 116 18343012315724091342
23402655 69 18342734087969587653
23463225 33 18408604734056307061
23559900 14 18342738478006419198
2748010 2 18410576158600172815
335352 9 17978228249156853623
34934 24 18410567388086985231
350125 39 18338240478884689753
43471831 8 18335137531757665595
474 4 17096657693798437332
5104073 3 18410293575368874362
528886 8 18411413994892158771
537710 114 18410016541393907468
53812653 166 18342454859044488432
54173680 148 18120657100097690123
69090 78 18413385449268829671
7364860 26 18197214965015699569
9709674 26 18412269449509836086

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.28
2.28
0.61
1.79
0.25
0
-1.19
0
-0.19
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.962

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017696: 2-Methylanthraquinone

Structure for CHEM017696: 2-Methylanthraquinone