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Showing structure for FDB010420 (Fenchyl acetate)
107217 -OEChem-10012102533D 34 35 0 1 0 0 0 0 0999 V2000 -1.1539 0.9492 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6115 -0.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 0.9871 -0.3497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7157 -1.1312 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1795 -1.1740 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 0.2975 -0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2356 -0.1154 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.0786 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -0.3680 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 2.3134 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -2.1392 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -1.6559 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 0.3889 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 1.1806 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -2.1088 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 0.3265 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 0.1343 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -0.4091 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.4453 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 1.7367 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -0.4290 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -0.7398 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 2.7260 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 2.2008 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 3.0470 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -3.1555 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -2.1944 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -1.8578 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -2.5053 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -0.8903 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -2.0360 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 2.2028 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.1778 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 0.7229 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107217 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 9 6 1 7 4 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.66 14 0.06 2 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 5 11 12 hydrophobe 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0001A2D100000002 > <PUBCHEM_MMFF94_ENERGY> 62.6217 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11680611 10 17532925210952726258 12423570 1 8617343957018966442 12491281 212 18201430436724490611 12696612 119 18334861563239874741 13172582 1 18334006168704747569 13380536 305 18334872605395084092 13571099 52 16916766505550287154 13839132 238 17703215334390348936 14817 1 16911112936977317850 15490181 8 18410580616892445975 15775835 57 18202002122868388225 16945 1 18186517700424339146 19837323 101 17541962213354883516 20511035 2 18412546547824902434 21040471 1 18270960262215028518 21524375 3 17900829558539545532 230 275 18413668006819840137 23419403 2 16906629846146073698 241688 4 17617671955238437610 2748010 2 18192162713354032287 353137 74 17107342905988053316 430814 3 17970362622245221788 5084963 1 18409160000445124135 528886 8 18338811030375999348 53812653 217 17836379515486815646 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 3.74 2.1 1.32 3.31 0 -0.18 1.25 -0.6 -0.28 0.48 -0.45 -0.14 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.154 > <PUBCHEM_SHAPE_VOLUME> 161.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010420 (Fenchyl acetate)
