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Showing structure for FDB011898 (4-Methoxybenzyl acetate)
7695 -OEChem-09042105383D 25 25 0 0 0 0 0 0 0999 V2000 -2.2797 -0.1406 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 0.1784 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 0.1229 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.2641 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 0.2946 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 1.3911 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.8917 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.2063 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.3621 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -0.9205 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -0.1791 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -1.0352 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 -0.6525 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -0.3682 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 1.3100 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.2970 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -1.7763 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 2.2427 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -1.8504 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -1.6606 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 0.0384 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -0.6813 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -1.8638 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -1.2690 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -0.8793 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7695 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 9 8 3 12 13 10 6 7 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 -0.15 11 0.66 12 0.28 13 0.06 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 3 -0.57 4 -0.14 5 0.42 6 -0.15 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00001E0F00000001 > <PUBCHEM_MMFF94_ENERGY> 35.1443 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 15770057211512390771 11401426 45 18334009510637566856 11471102 20 18259703415199595596 12251169 10 11671777187044975973 12500047 106 16271930368374899441 13690532 89 18409169887808148618 13760787 5 18188220840078679220 14576447 43 18340759425041869543 14911166 2 18113905961611838326 14993402 34 18410856564188152918 15757776 16 18335978697065738234 18186145 218 18040150747232218113 19026448 5 17561088028788006033 19422 9 17988081200956119197 200 152 18413389825856140280 20645477 70 18260555519573749778 21119208 17 18411417315134000103 21256008 61 18342173384167939372 21293036 1 18113339712875509944 221490 88 18046071715852763771 22485316 2 16487256556009301231 23402539 116 18130786733119990812 23402655 69 18187638073146271429 23557571 272 15122966005610348256 25 1 17748822999506561771 2748010 2 17900279777287545856 449060 50 9799691510509336897 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 8.65 1.19 0.98 3.1 0.2 0.11 -2.46 2.29 -0.77 0.07 0.83 -0.11 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 510.014 > <PUBCHEM_SHAPE_VOLUME> 145.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011898 (4-Methoxybenzyl acetate)