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Showing structure for CHEM044760: methoxycarbonyloxycyclooct-4-ene
54027559 -OEChem-10101915583D 29 29 0 1 0 0 0 0 0999 V2000 -1.3265 -0.7230 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.3997 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 0.9158 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -0.4096 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4777 0.7005 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -1.7211 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 1.7964 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -1.6030 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 1.4109 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -0.7994 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.5275 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.0231 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 0.2817 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1155 -0.0645 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.2734 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 1.2046 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -2.4037 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -2.2213 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 2.6360 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 2.1798 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.6068 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -1.1905 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.9679 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.3305 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -1.3331 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 1.0150 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 1.3456 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 0.1424 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -0.1504 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 3 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54027559 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 11 12 25 24 27 16 20 7 9 21 6 15 23 22 4 28 5 19 10 8 26 17 2 18 14 13 29 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 10 -0.29 11 -0.29 12 0.87 13 0.28 2 -0.43 25 0.15 26 0.15 3 -0.57 4 0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0338652700000001 > <PUBCHEM_MMFF94_ENERGY> 24.5979 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18408042930880265791 11471102 20 18413388734987246425 12654215 9 18410856568704620752 12932764 1 18409161108794833823 13380536 305 18341893012997882370 14251717 144 18342455941339375567 15219456 202 18335143132753364995 15775835 57 18339926012391683630 16945 1 18201453492646973178 17775402 16 18411707560634428096 17834072 33 18343578552229522087 17834074 16 18340208617330226547 18186145 218 18413114948102131435 20201158 50 18341337755573364310 20606313 2 18412825789539711036 20645477 70 18202565072879806031 20671657 53 18198914612987709046 20820808 20 18410294743937568768 21947302 44 18410294739674269288 23402655 69 18342737408074272413 23590187 302 18342455924386158373 25 1 18410295834737942418 2748010 2 17839195348107744536 276578 36 12107797302110944334 3060560 45 18202563968851782014 522135 26 18342737399536903251 549884 4 18343304785985865028 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 6.51 1.71 0.98 7.53 0 -0.06 -0.48 -1.74 -1.46 0.27 -0.3 -0.11 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 487.525 > <PUBCHEM_SHAPE_VOLUME> 148.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044760: methoxycarbonyloxycyclooct-4-ene
