ContaminantDB: Showing structure for CHEM016950: Methamidophos

4096
  -OEChem-09042104043D

15 14  0     1  0  0  0  0  0999 V2000
    1.4095    0.0064    1.0296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.5624   -0.0517 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    0.7547   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -1.5453   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.1495    1.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.6303   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    1.8659    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -1.9393    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.3985    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.9634    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    1.4734   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.1586   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.5458    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.5473   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.3940    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  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
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4096

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.48
2 1.49
3 -0.55
4 -0.7
5 -0.99
6 0.23
7 0.28
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000100000000002

> <PUBCHEM_MMFF94_ENERGY>
2.0404

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12128240216536457857
16714656 1 18269840985258526030
20096714 4 18192977232580038328
21040471 1 18127389203656802600
24536 1 17606369212276287410
5084963 1 17902481853758540368
5943 1 13865338695885055403

> <PUBCHEM_SHAPE_MULTIPOLES>
135.04
2.59
1.72
1.12
1.6
0.25
0.08
0.97
0.15
-0.89
-0.16
0.04
-0.33
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.766

> <PUBCHEM_SHAPE_VOLUME>
98.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016950: Methamidophos

Structure for CHEM016950: Methamidophos