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Showing structure for T3D3878: (±)-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 $$$$
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Structure for T3D3878: (±)-Methamidophos