ContaminantDB: Showing structure for CHEM007906: Fluoranthene-d10

185309
  -OEChem-10091916363D

26 29  0     0  0  0  0  0  0999 V2000
    0.8966   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.7124    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -2.3817   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.3814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.4274   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.2678    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    1.2678    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -2.4394   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -0.7040    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -3.2972   -0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.1285    3.2969   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.5113    0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    2.5116   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -1.3542    0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9872    1.3540    0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -3.4090   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6083    3.4090    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -1.2361    0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    1.2366    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  ISO  8  17   2  18   2  19   2  20   2  21   2  22   2  23   2  24   2
M  ISO  2  25   2  26   2
M  END
> <PUBCHEM_COMPOUND_CID>
185309

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002D3DD00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1844

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17047657026352918208
10411042 1 17906453225534732431
10608611 8 18408037399358248373
10967382 1 18338517555076047173
10980938 120 18410576201386250440
11471102 20 18410288108202553381
11578080 2 17271123641627923873
12553582 1 18050008783476619018
13140716 1 18410855421505124584
13380535 76 18264203793332442858
13897977 150 18409727395821611109
14648413 74 18408324384529911177
14790565 3 16468979065695850472
15196674 1 18410856559798032151
15219456 202 18407759248717639377
15309172 13 18194692685467688409
15442244 35 18268431230979058081
15536298 74 18343864416029708804
16945 1 18410856559808581637
17990270 104 18409728435008699890
18186145 218 18271535272431537069
193761 8 18410573985320249701
19591789 44 17906178703966895674
20510252 161 17622170486841595193
20559304 39 18411138030353214000
20645477 70 18411976958326808455
21267235 1 18339370668846838439
21501502 16 18411419514262692069
221490 88 18336554879676599355
22854114 111 18410577309672513529
2334 1 18410855494614500708
23463225 33 18409728422171160218
23559900 14 18411973637710193114
25 1 18335983150704036268
2748010 2 18410292514664912708
3071541 12 18411423929310023132
3071541 158 18261956236909646412
335352 9 18194401083053039485
34934 24 18193547874719731410
352729 6 17761213619209359564
5104073 3 18410294709815156003
53812653 166 18342173418548991352
54173680 148 17185313141332654514
63268167 104 18411423899202930857
7364860 26 18413107259968220804
7832392 63 18268711610812974185
81228 2 17548703980311168450
84936 182 18130787927052893112
8809292 202 18260274027264221755
9709674 26 18410014351361792367

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.32
2.81
0.62
3.23
0
0
0
0
-1.74
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.213

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007906: Fluoranthene-d10

Structure for CHEM007906: Fluoranthene-d10