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Showing structure for CDB006187 (Dichlorvos)
3039 -OEChem-09042105473D 18 17 0 0 0 0 0 0 0999 V2000 -3.9199 0.6286 0.5887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -1.4620 -1.0757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.1931 0.4786 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.6891 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 1.6729 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.3108 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.1229 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -2.0900 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 1.8167 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 0.2581 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.1404 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.5177 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -2.5351 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.3052 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.5258 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.2169 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 2.8680 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 1.0790 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3039 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 16 5 15 20 7 3 13 12 21 26 23 29 27 28 6 25 17 4 24 9 2 10 14 11 18 19 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.14 10 -0.07 11 0.28 18 0.15 2 -0.14 3 1.51 4 -0.55 5 -0.55 6 -0.35 7 -0.7 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 7 acceptor > <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> 00000BDF00000001 > <PUBCHEM_MMFF94_ENERGY> 11.3008 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12326174 3 17822844385767829336 12932741 1 17022904596599835819 12932764 1 17488750107041214875 14128692 85 18201447960507699270 15775835 57 17917996100444657339 170605 34 17750805534677375045 18186145 218 17748823025692979729 18511873 20 18200035032331652483 18522853 266 17989207053570946335 20339313 130 18262811669824964617 20711985 327 18042382729971880272 20711985 344 17536020074466145292 21524375 3 17174623074948928740 23380061 81 18335996302368793265 23552423 10 18412260674954758959 23598291 2 18411422808571323263 3248919 1 18336536235592462219 8030462 33 18059008518457579135 9939556 21 18413674616995963895 > <PUBCHEM_SHAPE_MULTIPOLES> 210.49 5.37 1.87 1.33 4.42 0.27 0.09 0.88 0.23 -1.16 -0.8 -0.41 -0.34 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 363.092 > <PUBCHEM_SHAPE_VOLUME> 141.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006187 (Dichlorvos)