ContaminantDB: Showing structure for CHEM007158: PHENOXYACETIC ACID

19188
  -OEChem-09042103543D

19 19  0     0  0  0  0  0  0999 V2000
    0.6409   -0.4328   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    0.9491    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -1.2123    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.2087   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.0941   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -1.2820    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    0.5905   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    1.3238    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.0522    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    0.2507    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.0200    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    1.9543   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -2.2990    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.2831   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1144    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    2.3375    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -1.8877    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.4294    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894    0.5777    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19188

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
9
2
6
4
5
8
12
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.66
12 0.15
13 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.65
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00004AF400000001

> <PUBCHEM_MMFF94_ENERGY>
28.1776

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413105031017727488
12251169 10 18409169943178525748
12932764 1 17632570587161355342
13024252 1 14562528475424541965
14144814 61 18408604751389170106
14325111 11 18411138017547465836
14445660 50 18340777008542747993
190213 19 17676488349728336378
20528008 55 18412821395761825965
20645464 45 18130514054515799375
20871998 184 18200318839486511911
23402539 116 18342730828648384439
23463225 33 18334860497919056982
3248919 1 17458632241319679614
369184 2 18412544310273288359
6333449 129 18342174471084672789

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.33
1.38
0.66
4.26
0.04
0
-0.18
-1.1
-0.43
-0.03
-0.03
-0.01
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.269

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007158: PHENOXYACETIC ACID

Structure for CHEM007158: PHENOXYACETIC ACID