ContaminantDB: Showing structure for CHEM026958: 4-(Hydroxymethyl)benzenediazonium(1+)

122997
  -OEChem-09042104453D

17 17  0     0  0  0  0  0  0999 V2000
   -3.4980   -0.0010   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -0.0003   -0.1316 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.0005   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.0005    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.2084    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.2076    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.0002    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.2081    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.2078    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.0000    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    2.1561    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.1553    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.8795    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    0.8832    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.1533    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.1532    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.7045   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  3  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  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
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
122997

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.15
12 0.15
15 0.15
16 0.15
17 0.4
2 1.35
3 -0.49
4 -0.14
5 -0.15
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 4 5 6 8 9 10 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>
0001E07500000001

> <PUBCHEM_MMFF94_ENERGY>
20.3863

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16805605862675617917
11401426 45 18341603815469415893
12032990 46 18411147947406599554
14325111 11 18411141294765781256
14911166 2 18410292523107115389
14993402 34 18273209811539755871
15310529 11 16515675637294562824
16945 1 18410580586516185242
193761 8 17689719653624197256
21040471 1 18265898153730667097
21293036 1 18409165523746680183
23235685 24 18409446981438019995
23402539 116 18202275875535994748
23402655 69 18266443323337589709
23552423 10 18044378468177655296
2748010 2 18122911098775790688
29004967 10 18334303054256095137
5084963 1 18202565085527311377
528886 8 18411416215485332771

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.89
1.22
0.69
1.05
0
-0.03
0
-0.86
0
0.08
-0.29
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.744

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026958: 4-(Hydroxymethyl)benzenediazonium(1+)

Structure for CHEM026958: 4-(Hydroxymethyl)benzenediazonium(1+)