ContaminantDB: Showing structure for CHEM016122: 5-Aminoacenaphthene

62547
  -OEChem-10091911173D

24 26  0     0  0  0  0  0  0999 V2000
   -3.2046    0.7946    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.1413    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.1023    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.8568   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    0.2945    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -2.1430   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    1.6551    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.0505   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    2.0766   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.3565   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    2.5458   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.7116    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.7123   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -0.8430   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -0.8430    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -3.2257   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.8048   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -1.8553   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    3.6168   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.8045   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.3102   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62547

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 0.1
11 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 0.14
4 0.14
5 -0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000F45300000001

> <PUBCHEM_MMFF94_ENERGY>
55.7498

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855421473469125
11206711 2 17977106755870626020
12382932 28 18411974776040031138
12423570 1 11442279251667965121
12524768 44 18341615884359387119
13140716 1 18410574023858930786
16945 1 18410575050345584038
17990270 104 18337952401825703506
193761 8 18194402414297793443
20588541 1 18339082592499768334
21501502 16 18265612263342927231
22802520 49 17049928092571253662
2334 1 18266460003987798690
23419403 2 14795794024147395779
23463225 33 18191296290123922504
23552423 10 18264208182688837982
23559900 14 18126020480165921028
241688 4 17978793402454864978
2748010 2 18338517576561452766
2897 32 17905608057326552477
528886 8 18411695474132207666
53812653 166 18270118057767476296
63268167 104 18411986883500246777
66348 1 18339082592383567864
7364860 26 18270683194038267784

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.35
2.84
0.61
1.09
0.3
0
-0.04
0
-0.66
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.97

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016122: 5-Aminoacenaphthene

Structure for CHEM016122: 5-Aminoacenaphthene