ContaminantDB: Showing structure for CHEM043844: 4-Methyl-phenanthrene

13256
  -OEChem-10101915193D

27 29  0     0  0  0  0  0  0999 V2000
    0.6641   -0.1483    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.2491    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    1.1361    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.2632    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.2825    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    2.1852    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.2681   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.4751    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    0.8745   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1484   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.5247    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -0.3494   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    3.2735    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    3.1037    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.2535   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.4591    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.9734   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    1.7858   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    0.2672   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -2.9688    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.9687   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -2.4837    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -0.3826   -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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  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 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 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>
13256

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 0.14
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
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 6 7 rings
6 1 3 5 8 10 12 rings
6 2 4 9 11 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>
000033C800000001

> <PUBCHEM_MMFF94_ENERGY>
63.6809

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15672667600685413713
10608611 8 18410006632951893253
10967382 1 18410575127623424807
11132069 177 18410848871833069696
11471102 20 18410288133988168413
12032990 46 18410862074383176342
12382932 28 18412825759232288587
13140716 1 18411136978075683848
13221675 6 18411138030337474159
13380535 76 18408884052970393979
14144814 61 18411419505482899059
1420 336 17617379485087784227
14251717 144 18339355383163519335
15196674 1 18410855468718096390
15442244 35 18122907521126328290
15536298 74 18343865537058494512
16945 1 18338798884161195204
193761 8 18050567339630536484
19591789 44 16173427715164644277
200 152 18131059464086489087
20201158 50 18408884035969645411
20588541 1 18408887338741343817
20645477 70 18412821370324624287
21267235 1 18410865364370595919
21501502 16 18266742389624235200
22721475 48 18410859845305634249
2334 1 18266740375163176032
23388829 49 18412260666164117461
23402539 116 18341884243080832982
23463225 33 18408603669089105420
23559900 14 18268422439713876482
2748010 2 18266176312866102524
3312278 4 18410858750184023329
335352 9 18194682553470902333
34934 24 18410846638508000413
5104073 3 18410855460138718793
528886 8 18411414042300322818
53812653 166 18342735264653522176
7364860 26 18342458170379702002
8809292 202 18260834812285068043
9709674 26 18411985728165067807

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.28
2.58
0.62
0.72
0.18
0
0.79
0
-0.3
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.373

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043844: 4-Methyl-phenanthrene

Structure for CHEM043844: 4-Methyl-phenanthrene