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Showing structure for CHEM029884: Buccoxime
166450 -OEChem-09042107183D 29 30 0 1 0 0 0 0 0999 V2000 -2.2549 -1.3597 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -1.6728 0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -0.5486 -0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8800 0.6569 -0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2528 0.2024 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 0.9612 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -0.6595 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.3490 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 1.6148 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 1.7129 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -1.8617 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 0.6051 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.4995 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 0.8840 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 2.0359 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 0.6013 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.5169 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.1668 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 1.2675 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.6191 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 2.1926 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 2.3755 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -2.3940 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -2.5287 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -1.6937 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -0.1758 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 0.6323 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 1.5399 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -2.1754 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 166450 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.34 2 -0.51 29 0.4 3 0.06 4 0.06 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 anion 1 2 acceptor 8 3 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00028A3200000002 > <PUBCHEM_MMFF94_ENERGY> 57.3405 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 16684071160453200716 12326174 3 17560812081581651494 12423570 1 16267129058282918676 13024252 1 13554334513560567358 137420 1 16329287319639216936 14128692 85 18187944849390356822 14817 1 16665938190576200141 16945 1 18410008836238227212 21040471 1 18188205403728808237 241688 4 18041002773885211754 2748010 2 18408881849810296703 369184 2 17483099454645460262 5084963 1 18045220431759262975 528886 8 17389104434516564037 5337951 7 18272086059153555661 68250623 7 17701507745614152957 > <PUBCHEM_SHAPE_MULTIPOLES> 236.1 2.55 1.89 1.34 0.39 0.13 -0.45 0.8 0.02 -0.07 0.68 -0.15 -0.37 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 499.578 > <PUBCHEM_SHAPE_VOLUME> 136.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029884: Buccoxime
