ContaminantDB: Showing structure for CHEM017033: Phenoxathiin

9217
  -OEChem-10091912083D

22 24  0     0  0  0  0  0  0999 V2000
    0.0000   -1.9159    0.0099 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2635    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.7888    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.7888    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.5955    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    0.5955    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -1.3221   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -1.3222   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.4321   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.4851   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -0.4850   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.8945   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    0.8945   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -2.3985   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -2.3986   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    2.5129    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    2.5129    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9113   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -0.9113   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.5509   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.5508   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9217

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.2
10 -0.15
11 -0.15
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 -0.17
20 0.15
21 0.15
22 0.15
3 0.1
4 0.1
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000240100000001

> <PUBCHEM_MMFF94_ENERGY>
42.5776

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570690911924864
10967382 1 18410856542491620866
11132069 177 18411975862524344922
11471102 20 18410851049244234734
12032990 46 18410862061498332899
13221675 6 18410573989446632802
13380535 76 18410573989452089442
13897977 150 18410571769106608013
14144814 61 18410573976582654672
14325111 11 18410856563945462272
15196674 1 18410575084663176359
15219456 202 18411982455256946167
15309172 13 18341621416535772779
15442244 35 18194964037312003306
15536298 74 18342738511886031598
15775835 57 18410578383197968743
16945 1 18194402186643226379
17802600 8 18410567388081755940
18186145 218 18411985719548233228
18522853 276 18413668015299024496
193761 8 17617940236022808802
200 152 18059846282141263973
20201158 50 18411982438093141579
20510252 161 18272653441465910057
20528008 55 18412258450008419901
20645476 183 17824280382276799662
20645477 70 18340201895490091767
21267235 1 18410583880756516871
21501502 16 18410573989446431431
221490 88 18336837480240449818
2334 1 18410574019511196001
23402539 116 18343010108079187694
23402655 69 18341328920451369637
23463225 33 18408322168310903534
23559900 14 18343299241731634178
2748010 2 18410293613986636447
2871803 45 18335131021119832263
3312278 4 18412829088069384753
335352 9 18122624946542791238
474 4 17024318637552695116
5104073 3 18410855455833195497
528886 8 18411132528489610410
53812653 166 18342734139472232960
57096353 35 18339079409812808605
69090 78 18343297085162439327
7364860 26 18268993081489871534
8809292 202 18261116295909748563
9709674 26 18411705408497603990

> <PUBCHEM_SHAPE_MULTIPOLES>
286.09
6.81
1.85
0.62
0
0.23
0
-0.66
-0.03
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.098

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017033: Phenoxathiin

Structure for CHEM017033: Phenoxathiin