ContaminantDB: Showing structure for CHEM000563: Quinoline

7047
  -OEChem-09042105363D

17 18  0     0  0  0  0  0  0999 V2000
    1.1893    1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.6838   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.6942    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.4779   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.4691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.2553   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1958   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    1.2997    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7047

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
3 0.31
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 5 9 10 rings
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001B8700000001

> <PUBCHEM_MMFF94_ENERGY>
28.8291

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491058241802343
12897270 3 18410574006636850255
14325111 11 18410855460133670401
16945 1 18410856555365960263
18185500 45 18410854399297749895
193761 8 15672386902074410287
19973954 147 18411140229350108709
21040471 1 18410856529685866244
23402655 69 18268412557099870877
23552423 10 18260831522424242246
241688 4 18335420127752157720
2748010 2 18410574015221503623
29004967 10 18335424585933323250
369184 2 18409445882068868979
5084963 1 18272369763028298115
528886 8 18411414012072034403

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.53
1.65
0.61
0.1
0
0
0.01
0
-0.04
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.583

> <PUBCHEM_SHAPE_VOLUME>
107.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000563: Quinoline

Structure for CHEM000563: Quinoline