ContaminantDB: Showing structure for CHEM016053: 13H-Dibenzo[a,g]fluorene

9159
  -OEChem-10091911133D

35 39  0     0  0  0  0  0  0999 V2000
    1.2895    0.5887    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.1972    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    1.9533    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.4266    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    1.6017    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.3144    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.3167    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.7494    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    2.5079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.0418    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.6248   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -2.0506    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    2.0101   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.3162   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -1.6871    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.3601   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.1798   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.9809   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.1097   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.3555   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -1.1774   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.5096   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.5098    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.5806    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    3.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.0989    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    2.7207   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    2.3689   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.4678    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.3986   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    0.8941   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.7636   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -3.1713   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503   -0.6176   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   -1.5034   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9159

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 4 5 rings
6 1 4 6 8 10 12 rings
6 2 5 7 9 11 13 rings
6 6 10 14 16 18 20 rings
6 7 11 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000023C700000001

> <PUBCHEM_MMFF94_ENERGY>
80.0323

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341036528828420480
10319926 262 18196634230446380770
10616163 171 18412263908864666271
10906281 52 18339099137151570923
10967382 1 18338799017178431425
11488393 25 17344649045166297654
11578080 2 17025138640665513183
11806522 49 18408323302045113164
11963148 33 18337666528861699191
12107183 9 17688305690461350554
12236239 1 17894348874070333140
12403259 226 18410286983180214608
12403259 415 18202557398184899608
12553582 1 18339910615261234599
12839892 36 18266160774123293170
13140716 1 17978790434632508827
13167823 11 18409165493887916642
13224815 77 18410855438816849170
13288520 33 18412265038530469557
13544653 18 18334863848172843883
138480 1 15095924243165054501
13862211 1 18410851092252339046
14341114 176 18410017627983398187
14787075 74 18335984263306300730
14790565 3 18267028426015002420
15196674 1 18410855438721903588
15352361 1 18410574019912213583
15536298 74 18341613685810592860
15788980 27 16877660153983941566
17349148 13 17894633655955583944
17492 89 18338234843397623666
1813 80 17385727993042093085
18681886 176 18411135853764942808
19141452 34 18343586261453316007
19591789 44 18412543245137197196
200 152 18273213101394949169
20261772 1 18060415858575524166
21033648 29 17202747237872180346
21236236 1 18412545396778870377
21267235 1 18410582781260628919
21421861 104 17970062236427215619
21673915 165 18411138038922030018
221490 88 18263649635303774499
22393880 68 18265054639634444838
23402539 116 18408036325252349639
23557571 272 18272658917628164572
23559900 14 18411691119341850865
2871803 45 18407755936854956879
3004659 81 18187079563740472086
335352 9 18410855465383426709
34797466 226 17489314126505004372
34934 24 18336823105090112699
350125 39 18411136970156051576
3545911 37 18410012113255998173
4214541 1 18410855421494821477
474 4 17603595161909583964
474229 33 18411418431878504294
5104073 3 18340204098765759880
5283173 99 18114451259239565885
5312544 6 18117283760111859404
5486654 2 18337957891010289686
59755656 215 18409730634069073790
67856867 119 18261394519997370204
77779 3 18411419479855539404
9709674 26 18269278967123519894

> <PUBCHEM_SHAPE_MULTIPOLES>
432.17
10.86
2.5
0.62
2.97
0.27
0
-2.25
-0.01
-1.13
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.467

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016053: 13H-Dibenzo[a,g]fluorene

Structure for CHEM016053: 13H-Dibenzo[<i>a</i>,<i>g</i>]fluorene