ContaminantDB: Showing structure for CHEM056923: N-Hydroxyacetaminophen

45750
  -OEChem-10312302273D

21 21  0     0  0  0  0  0  0999 V2000
   -2.0386    1.7535   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.3462    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -1.6903    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4918   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.2808   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -0.9697   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    1.3205    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.1805   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.1096    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.1408    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -0.5201    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.1085    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.7938   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.3004    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.1552   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.9231    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.6765    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.2441   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -0.9689    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    1.7359   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -1.2662   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  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
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.44
10 0.08
11 0.57
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.4
21 0.45
3 -0.57
4 -0.14
5 0.12
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000B2B600000001

> <PUBCHEM_MMFF94_ENERGY>
41.8597

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17918277554020430078
10608611 8 18411131437658023049
10857977 72 18411973685144763474
11062470 55 16298104293543866734
12032990 46 18271531914257689670
12138202 97 18042390349175278693
12932764 1 16805589408756133701
13380535 76 18412262809627273607
14325111 11 18341049721796678680
15219456 202 18411414042189812745
15775835 57 17916586577845399485
16945 1 18410011052409580038
17844478 74 18335708255865188329
18175812 5 18338797917719557863
200 152 17703780427959602013
20201158 50 18412827979846704299
23402539 116 18337379492438955661
23402655 69 18200019639406565613
23552423 10 18187366574898372253
2748010 2 18198626527650109014
5084963 1 18341614849388157520
6333449 129 18335698295999728237
8809292 202 18261679258737548243

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.71
1.52
0.65
0.82
0.15
0
-0.64
-0.29
0.19
0.01
0.02
0
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.839

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056923: N-Hydroxyacetaminophen

Structure for CHEM056923: N-Hydroxyacetaminophen