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Showing structure for CHEM022190: Fosfomycin
446987 -OEChem-09042101183D 15 15 0 1 0 0 0 0 0999 V2000 1.0624 0.1655 -0.0159 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 -1.2638 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.8013 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 0.1310 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 1.5024 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -0.7307 -0.6917 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7226 -0.1173 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8927 1.1142 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -1.2813 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -0.2466 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 1.2653 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.0822 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 1.9907 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -0.4828 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 0.6350 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 446987 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 1.35 10 0.1 14 0.5 15 0.5 2 -0.3 3 -0.77 4 -0.77 5 -0.7 6 -0.06 7 -0.05 8 0.09 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 1 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006D20B00000001 > <PUBCHEM_MMFF94_ENERGY> -15.7287 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.406 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18192152598827415020 20096714 4 18335140907754466757 207724 885 18262525766789712748 21040471 1 18272087150175417205 23552423 10 18335700593385231975 24536 1 18265881622259106991 29004967 10 18334581235114351658 5084963 1 18343298137508353141 > <PUBCHEM_SHAPE_MULTIPOLES> 145.01 2.61 1.3 1.01 0.19 0.14 0.27 0.02 -0.06 -0.17 -0.12 0.21 0.14 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 263.027 > <PUBCHEM_SHAPE_VOLUME> 93.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022190: Fosfomycin