ContaminantDB: Showing structure for CHEM009218: Glyphosate

3496
  -OEChem-10201901313D

18 17  0     0  0  0  0  0  0999 V2000
   -2.2620   -0.0863    0.0780 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -0.8192   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    0.9054   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.0218    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    0.5614    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.3218   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    0.0793    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.9970    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.8070    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.1009   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    1.6034    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    1.6556   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.4720   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.3956    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    1.4776   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.5105   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.5244    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.0510    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
3
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.24
10 0.66
13 0.36
16 0.5
17 0.5
18 0.5
2 -0.77
3 -0.77
4 -0.7
5 -0.65
6 -0.57
7 -0.9
8 0.27
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 10 anion
4 1 2 3 4 anion

> <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>
00000DA800000001

> <PUBCHEM_MMFF94_ENERGY>
-20.8577

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413388726349962472
12932764 1 17988924491745983040
14325111 11 18410293605591939008
14577589 140 18342740710835349887
15775835 57 18060418014675233414
20201158 50 18334013891208959162
20279233 1 18333734615229058802
20645477 70 18271242703739157974
3248919 1 18186516626825037380

> <PUBCHEM_SHAPE_MULTIPOLES>
175.32
6.34
1.14
0.85
2.31
0.11
0.04
0.04
0.01
-0.06
-0.03
-0.66
0.26
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.889

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009218: Glyphosate

Structure for CHEM009218: Glyphosate