ContaminantDB: Showing structure for CHEM007919: 1,4-Anthraquinone

69457
  -OEChem-10091909173D

24 26  0     0  0  0  0  0  0999 V2000
   -2.1858    2.6713    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -2.6712   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.6972    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.6972    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.7072    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.7072    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.3968    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3969    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    1.4467    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -1.4467   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    1.3935   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3936    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.6668   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.6668   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.6957   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.6956   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4855    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.4813   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -2.4814    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.2203   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.2204   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    1.2391   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -1.2391   -0.0007 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  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
69457

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.47
11 -0.15
12 -0.15
13 -0.14
14 -0.14
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
3 0.09
4 0.09
7 -0.15
8 -0.15
9 0.47

> <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 13 14 rings
6 5 6 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00010F5100000001

> <PUBCHEM_MMFF94_ENERGY>
46.9692

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412541011749285864
10616163 171 18411703218232997182
10967382 1 18410856516705966854
11132069 177 18410851079514805560
12173636 292 18338794499115845341
12251169 10 18409165489539909488
12730499 353 17467908568080319013
13140716 1 18266746968228080675
13221675 6 18410292514480413234
13380535 76 18341048523553680663
14144814 61 18410292484552649400
14325111 11 18410855434627656192
15196674 1 18410573989546638743
15219456 202 18343586213770774022
15442244 35 18265612083381783178
15536298 74 18342176670234502784
16945 1 18410856564087724675
17804303 29 18413112753379221900
18186145 218 18198065785362781036
200 152 18060409231920657453
20510252 161 18271808973702201609
21267235 1 18410302414469974098
21501502 16 18410012139294749260
221490 88 18337399343751677074
2334 1 18410574019738010342
23402539 116 18271800242545164359
23463225 33 18408322181396272004
23559900 14 18342452643548290840
238 59 16020532299929448373
2748010 2 18411418444488800894
3312278 4 18338237166715642947
335352 9 18050286964445022398
4028521 119 18261664909652336197
474 4 17096658784683200772
5104073 3 18410856564008610882
54173680 148 18337674234158641435
69090 78 18413103940275090119
8809292 202 18334860557948716739
9709674 26 18341898476249342398

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.64
2.29
0.6
2.57
0
0
0
0
-1.26
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.653

> <PUBCHEM_SHAPE_VOLUME>
165.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007919: 1,4-Anthraquinone

Structure for CHEM007919: 1,4-Anthraquinone