ContaminantDB: Showing structure for CHEM055763: 9-Methylphenanthrene

13438
  -OEChem-10111919533D

27 29  0     0  0  0  0  0  0999 V2000
    0.5567   -0.6840    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.5255    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    1.7422    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.9379    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    0.3499   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.6039    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.9713   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.9990    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.8999   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.4021    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.1140   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -2.8688    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.2165   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -2.6352    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.9745   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    3.0513    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    3.0517   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.8984    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -3.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.9779   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -2.2554    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    0.0479   -0.0004 H   0  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  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13438

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 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
24 0.15
25 0.15
26 0.15
27 0.15
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 6 rings
6 1 3 7 8 12 13 rings
6 2 4 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000347E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408599288391457021
10967382 1 18266740375157907782
11132069 177 18411131399066231338
11471102 20 18410288125334910823
12032990 46 18339366266404977382
12251169 10 18341902874590771811
12382932 28 18340484448345058698
12553582 1 18338803307829661130
13140716 1 18266740370857685673
13221675 6 18410575080484390039
13380535 76 17976252766259568952
13897977 150 18265612259259092957
14144814 61 18411700958984974595
14648413 74 18336265751041436273
14790565 3 17547584673406842192
15001771 113 18412550881362534153
15196674 1 18410575063193621127
15375462 189 18187932716139342379
15442244 35 18340489971773254041
15536298 74 18271807977285502352
16945 1 18410856564045702053
17990270 104 18409727391278743546
193761 8 17978511163116659910
19591789 44 16895688051491193274
19868273 325 18337111142375970550
200 152 18059563707700528279
20201158 50 18409165510946440507
20510252 161 17910951340635864344
20559304 39 18410577322457156148
20645477 70 18264198283432928927
21267235 1 18410865330016294691
21501502 16 18339365274620713005
221490 88 18263933300571699563
22721475 48 18410015416133276015
2334 1 17978229692255360609
23402539 116 18198328564088344095
23463225 33 18410293588280240046
23552423 10 18337391663964913005
23559900 14 18124307208778330194
2748010 2 18123185693178138860
3071541 12 18339084920372361036
3071541 158 18333449837280313276
335352 9 18266741277312186365
34934 24 18337943485494650482
352729 6 17257367445172198756
43471831 8 17905322184366608312
5104073 3 18411138017552897451
7364860 26 18341049734808317512
7832392 63 18340769234889266993
81228 2 17979646640853067096
84936 182 17914337028732364625
8809292 202 18260553333192829107
9709674 26 18410577326916296871

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.35
2.72
0.62
1.76
1.11
0
-1.74
0
-1.29
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.339

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM055763: 9-Methylphenanthrene

Structure for CHEM055763: 9-Methylphenanthrene