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Elix, CBI 2022, ランチョンセミナー, 分子構造生成モデルのクイックレビュー

Elix
October 25, 2022

Elix, CBI 2022, ランチョンセミナー, 分子構造生成モデルのクイックレビュー

Elix

October 25, 2022
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  1. Copyright © Elix, Inc. All rights reserved.
    ෼ࢠߏ଄ੜ੒Ϟσϧͷ
    ΫΠοΫϨϏϡʔ

    גࣜձࣾ&MJY ϦαʔνΤϯδχΞ
    Ҫ্ وԝ

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  2. Copyright © Elix, Inc. All rights reserved. 2
    ҩༀ඼Λ͸͡Ίͱ͢ΔػೳੑԽ߹෺ͷߏ଄ઃܭʹ͸ࢼߦࡨޡ͕ඞཁͰɺ࣌ؒͱίετ͕͔͔Δ
    ➔ ߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱศར
    ػೳੑԽ߹෺ͷ։ൃϓϩηε
    ੒ޭ
    ߏ଄ઃܭ
    ߹੒
    ࢼݧ
    ࣦഊʜʜ

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  3. Copyright © Elix, Inc. All rights reserved. 3
    ߏ଄ੜ੒ث͋Δछͷߏ଄ੜ੒نଇΛ༻͍ͯίϯϐϡʔλ্Ͱ෼ࢠߏ଄Λൃੜͤ͞ΔϓϩάϥϜ
    ߏ଄ੜ੒ثΛ༻͍Δ͜ͱͰଟ਺ͷ෼ࢠߏ଄Λੜ੒Ͱ͖Δ
    ଟ਺ͷ෼ࢠߏ଄ΛؚΉੜ੒ߏ଄܈͔Βɺॴ๬ͷੑ࣭Λ࣋ͭͱظ଴͞ΕΔ༗๬ͳԽ߹෺܈Λநग़͢Δ
    ➔ ༗๬Խ߹෺܈ʹରͯ͠ࢼݧ͢Δ͜ͱͰɺߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱظ଴͞ΕΔ
    ߏ଄ੜ੒ث
    ߏ଄ੜ੒ث ੜ੒ߏ଄܈
    ༗๬ߏ଄܈
    நग़
    ੜ੒

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  4. Copyright © Elix, Inc. All rights reserved. 4
    ༩͑ΒΕͨσʔληοτ͔Βࣗಈநग़͞Εͨ ֬཰Ͱදݱ͞ΕΔ

    ߏ଄ੜ੒نଇΛ༻͍ͨਂ૚ੜ੒Ϟσϧ
    ෼ࢠߏ଄ͷݱΕ΍͢͞ σʔλੜ੒෼෍
    Λදݱ͢Δ

    һ؀ͱһ؀Ͱ͸ɺһ؀ͷํ͕ݱΕ΍͍͢
    $ݪࢠͱ4ݪࢠͰ͸ɺ$ݪࢠͷํ͕෼ࢠ಺ʹଟؚ͘·Ε͍ͯΔ
    ෼ࢠߏ଄ͷಛ௃ʹ͸Ұఆͷ܏޲͕͋Δ
    ➔ ݱΕ΍͍͢෼ࢠߏ଄ʹରͯ͠ɺߴ͍֬཰஋ׂ͕Γ౰ͯΒΕ͍ͯΔ
    ➔ ܇࿅ࡁΈϞσϧ͔ΒͷαϯϓϦϯάͰɺ܇࿅αϯϓϧΒ͍͠
    ෼ࢠߏ଄Λੜ੒Ͱ͖Δ
    Ҏ߱Ͱ͸ɺਂ૚ߏ଄ੜ੒ثͷछྨ΍Ԡ༻ʹ͍ͭͯ
    ؆୯ʹϨϏϡʔ͢Δ
    ਂ૚ߏ଄ੜ੒ث
    ߏ଄ੜ੒نଇ
    ੜ੒
    ੜ੒ߏ଄܈
    ਂ૚ߏ଄ੜ੒ث
    ෼ࢠߏ଄
    σʔληοτ
    نଇͷநग़

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  5. Copyright © Elix, Inc. All rights reserved. 5
    ෼ࢠߏ଄ͷओͳදݱํ๏
    CC(=O)Nc1cccc1
    ਂ૚ߏ଄ੜ੒ثͷೖग़ྗʹར༻͞ΕΔ෼ࢠߏ଄ͷදݱํ๏͸ɺओʹछྨ͋Δ
    • จࣈྻʹΑΔදݱ
    • ෼ࢠάϥϑʹΑΔදݱ
    • ࣍ݩ࠲ඪʹΑΔදݱ
    ҎԼɺͦΕͧΕͷಛ௃ʹ͍ͭͯ֓આ͢Δ

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  6. Copyright © Elix, Inc. All rights reserved. 6
    • จࣈྻτʔΫϯͱݺ͹ΕΔ࠷খͷߏ੒୯Ґ͕ฒΜͩ΋ͷ
    ◦ τʔΫϯ͸ࣗવݴޠʹ͓͚Δ୯ޠʹ૬౰
    ◦ 4.*-&4จࣈྻͰ͸ݩૉ͝ͱʹҰͭͷτʔΫϯΛͳ͢ͱߟ͑Δ͜ͱ͕ଟ͍
    • ෼ࢠߏ଄Λग़ྗ͢Δͷʹѻ͍΍͍͢
    ◦ طʹಘΒΕͨจࣈྻʹଓ͘τʔΫϯΛ֬཰తʹग़ྗ ݴޠϞσϧ

    • ଟ͘ͷϞσϧͰར༻͞Ε͍ͯΔͷ͸4.*-&4จࣈྻ
    ◦ Ұఆͷจ๏ʹैͬͯτʔΫϯ͕ฒΜͰ͍Δ
    • 4.*-&4ͷจ๏ʹैΘͳ͍จࣈྻ͸ɺ෼ࢠߏ଄Λදݱ͠ͳ͍ແޮͳจࣈྻ
    ➔ 4.*-&4จࣈྻͷ୅ΘΓʹ4&-'*&4<>Λ༻͍ͨΓɺจ๏ΛߟྀͰ͖ΔϞσϧ
    FH (SBNNBS7"&<> 4%7"&<>
    Λར༻͢ΔͳͲͷ޻෉͕ͳ͞Ε͍ͯΔ
    จࣈྻʹΑΔදݱ
    CC(=O)Nc1cccc1
    <>.,SFOO FUBM.BDI-FBSO4DJ5FDIOPM

    <>.+,VTOFS FUBM*$.- 1.-3

    <>)%BJ FUBM*$-3

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  7. Copyright © Elix, Inc. All rights reserved. 7
    • ෼ࢠάϥϑݪࢠɾ݁߹Λ௖఺ɾลʹରԠͤͯ͞Ͱ͖Δ ࿈݁ͳ
    άϥϑ
    ◦ ࣮ମ͸ɺྡ઀ߦྻͱݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻͷ૊
    ◦ ؀΍ࢬ෼͔Εͱ͍ͬͨߏ଄ͷ৘ใΛ໌ࣔతʹදݱͰ͖Δ
    • ෼ࢠάϥϑͷग़ྗํ๏
    ◦ Ұׅੜ੒ྡ઀ߦྻͳͲͷ਺஋σʔλΛੜ੒
    ◦ ஞ࣍ੜ੒طʹಘΒΕͨ෦෼άϥϑʹݪࢠɾ݁߹Λ֬཰తʹ௥Ճ͠ͳ͕Βੜ੒
    • ෼ࢠάϥϑͷ֤௖఺͸Ձ਺੍໿Λຬͨ͢ඞཁ͕͋Δ
    ◦ Ұׅੜ੒Ձ਺੍໿Λຬͨ͞ͳ͍ແޮͳάϥϑ͕ੜ੒͠΍͍͢
    ◦ ஞ࣍ੜ੒௥Ճ͢Δݪࢠɾ݁߹ʹ੍໿Λ͔͚Δ͜ͱͰ༗ޮͳάϥϑΛ
    ੜ੒͠΍͍͢
    ෼ࢠάϥϑʹΑΔදݱ
    CC(=O)Nc1cccc1

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  8. Copyright © Elix, Inc. All rights reserved. 8
    • ෼ࢠΛߏ੒͢Δ֤ݪࢠͷछྨͱҐஔ ࣍ݩ࠲ඪ
    Λه࿥ͨ͠఺܈σʔλ
    ◦ ෼ࢠߏ଄ͷίϯϑΥϝʔγϣϯͳͲɺཱମతͳ৘ใΛදݱ͠΍͍͢
    • ࣍ݩ࠲ඪͷग़ྗํ๏
    ◦ Ұׅੜ੒఺܈ΛҰ౓ʹੜ੒
    ◦ ஞ࣍ੜ੒طʹಘΒΕͨ఺܈σʔλʹ৽ͨͳݪࢠΛ֬཰తʹ௥Ճ͠ͳ͕Βੜ੒
    • ఺Ͳ͏͠ͷڑ཭Λར༻ͯ͠ɺ఺܈σʔλ͔Β෼ࢠάϥϑΛߏ੒Ͱ͖Δ
    ◦ ఺܈σʔλ͔Βߏ੒ͨ͠෼ࢠάϥϑ͸Ձ਺੍໿Λຬͨ͢ඞཁ͕͋Δ
    ࣍ݩ࠲ඪʹΑΔදݱ
    CC(=O)Nc1cccc1

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  9. Copyright © Elix, Inc. All rights reserved. 9
    ਂ૚ߏ଄ੜ੒ثͰར༻͞Ε͍ͯΔయܕతͳϞσϧͷछྨ͸ҎԼͷͱ͓Γ
    • ࣗݾճؼܕϞσϧ
    • ม෼ΦʔτΤϯίʔμ 7"&

    • ఢରతੜ੒ωοτϫʔΫ ("/

    • ϑϩʔϕʔεϞσϧ
    • ֦ࢄϞσϧ
    • ΤωϧΪʔϕʔεϞσϧ
    ҎԼɺ۩ମతͳਂ૚ߏ଄ੜ੒ثΛڍ͛ͳ͕Β֓ཁΛ঺հ͢Δ
    ϞσϧͷछྨʹΑΔਂ૚ߏ଄ੜ੒ثͷ෼ྨ

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  10. Copyright © Elix, Inc. All rights reserved. 10
    • ݱࡏͷঢ়ଶΛೖྗ͢Δͱɺঢ়ଶΛमਖ਼͢Δૢ࡞ͷ֬཰Λࢉग़Ͱ͖ΔϞσϧ
    ➔ αϯϓϦϯάͨ͠ૢ࡞Ͱݱࡏͷঢ়ଶΛ܁Γฦ͠मਖ਼͢Δ͜ͱͰੜ੒
    • ྫ

    ◦ จࣈྻ$IFN54<> 3&*/7&/5<>
    ▪ 4.*-&4ݴޠϞσϧ ڧԽֶशͰॴ๬ͷ෺ੑɾ׆ੑΛ࣋ͭ
    ෼ࢠΛੜ੒
    ◦ ෼ࢠάϥϑ%(.(<>
    ▪ ݪࢠछͷαϯϓϦϯάͱ݁߹छɾҐஔͷαϯϓϦϯάΛ܁Γฦ͢
    ◦ ࣍ݩ࠲ඪ(4DI/FU<>
    ▪ ݪࢠछͷαϯϓϦϯάͱ഑ஔ͢ΔҐஔͷαϯϓϦϯάΛ܁Γฦ͢
    ࣗݾճؼܕϞσϧ
    Cl c 1 c c c c ೖྗ
    ੜ੒్த

    ࣗݾճؼܕ
    Ϟσϧ
    c: 40 %
    C: 7 %
    n: 10 %

    [EOS]: 0.2%
    ग़ྗ
    ֤ૢ࡞ͷબ୒֬཰

    Cl c 1 c c c c c मਖ਼͞Εͨೖྗ
    αϯϓϦϯά
    <>9:BOH FUBM4DJ5FDIOPM"EW.BUFS r

    <>.0MJWFDSPOB FUBM+$IFNJOGPSN r

    <>:-J FUBMBS9JW QSFQSJOU BS9JW

    <>/(FCBVFS FUBM/FVS*14

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  11. Copyright © Elix, Inc. All rights reserved. 11
    • ௿࣍ݩͷ਺஋ϕΫτϧ જࡏม਺
    ͔ΒαϯϓϧΛੜ੒͢ΔϞσϧ
    ◦ Τϯίʔμαϯϓϧ ➔ જࡏม਺
    ◦ σίʔμજࡏม਺ ➔ αϯϓϧ
    • αϯϓϧ͔ΒٻΊͨજࡏม਺͔Βɺݩͷαϯϓϧ͕࠶ߏ੒͠΍͘͢ͳΔΑ͏܇࿅
    ➔ જࡏม਺ʹ܇࿅σʔληοτͷಛ௃͕൓ө͞ΕΔ
    • ྫ

    ◦ จࣈྻ$IFNJDBM7"&<>
    ▪ 4.*-&4จࣈྻΛೖग़ྗʹ༻͍ͨγϯϓϧͳ7"&
    ◦ ෼ࢠάϥϑ+VODUJPO5SFF7"&<>
    ▪ ෦෼ߏ଄ͷͭͳ͕ΓΛදݱ͢ΔδϟϯΫγϣϯ໦ͱ෼ࢠάϥϑͦΕͧΕ
    ʹର͢Δ7"&Ͱߏ଄ੜ੒
    ม෼ΦʔτΤϯίʔμ 7"&

    ೖྗ
    ࠶ߏ੒͞Εͨ
    ೖྗ
    જࡏม਺
    Τϯίʔμ
    σίʔμ
    <>3(ÓNF[#PNCBSFMMJ FUBM"$4$FOU4DJ r

    <>8+JO FUBM*$.- 1.-3

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  12. Copyright © Elix, Inc. All rights reserved. 12
    • ௿࣍ݩͷ਺஋ϕΫτϧ જࡏม਺
    ͔ΒαϯϓϧΛੜ੒͢ΔϞσϧ
    ◦ δΣωϨʔλજࡏม਺ ➔ αϯϓϧ
    ◦ σΟεΫϦϛωʔλੜ੒αϯϓϧ͔܇࿅αϯϓϧ͔Λ൑ఆ
    • ೋͭͷωοτϫʔΫΛڝ͍߹ΘͤΔΑ͏ʹ܇࿅
    ➔ δΣωϨʔλ͕܇࿅αϯϓϧΒ͍͠ߏ଄Λੜ੒Ͱ͖ΔΑ͏ʹ
    • ஞ࣍తʹੜ੒͢Δ৔߹͸ڧԽֶशͱซ༻͢Δ͜ͱ͕ଟ͍
    • ྫ

    ◦ จࣈྻ03("/*$<>
    ▪ ݴޠϞσϧʹΑΔδΣωϨʔλΛڧԽֶशͰ܇࿅
    ◦ ෼ࢠάϥϑ($1/<>
    ▪ ෼ࢠάϥϑੜ੒ͷࣗݾճؼܕϞσϧΛڧԽֶशͰ܇࿅
    ఢରతੜ੒ωοτϫʔΫ ("/

    જࡏม਺
    δΣωϨʔλ
    ੜ੒
    αϯϓϧ
    ܇࿅
    αϯϓϧ
    ܇࿅
    σʔληοτ
    σΟεΫϦϛωʔλ
    0.87
    ೖྗ͕
    ܇࿅αϯϓϧ
    Ͱ͋Δ֬཰
    <>#4BODIF[-FOHFMJOH FUBM$IFN3YJW QSFQSJOU DIFNSYJWW

    <>+:PV FUBM/FVS*14

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  13. Copyright © Elix, Inc. All rights reserved. 13
    • જࡏม਺ʹෳ਺ͷՄٯͳม਺ม׵Λద༻ͯ͠αϯϓϧΛੜ੒͢ΔϞσϧ
    ◦ જࡏม਺ͷ෼෍͸ɺαϯϓϧ͠΍͘͢͢ΔͨΊ୯७ͳ΋ͷʹઃఆ
    ◦ ܇࿅αϯϓϧ͕Ͳͷఔ౓Ϟσϧ͔ΒಘΒΕ΍͍͔͢ ໬౓
    Λਖ਼֬ʹܭࢉͰ͖Δ
    ◦ ม਺ม׵ͷύϥϝʔλʹχϡʔϥϧωοτϫʔΫΛར༻
    ◦ ͲͷΑ͏ͳม਺ม׵Λར༻͢Δ͔ʹΑͬͯόϦΤʔγϣϯ͕͋Δ
    • ܇࿅αϯϓϧʹର͢Δ໬౓Λ࠷େԽ͢ΔΑ͏ʹ܇࿅
    • ྫ

    ◦ ෼ࢠάϥϑ(SBQI/71<>
    ▪ ݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻΛੜ੒͢ΔछྨͷϑϩʔϕʔεϞσϧ
    Λ૊Έ߹Θͤͯɺ෼ࢠάϥϑΛҰׅੜ੒
    ϑϩʔϕʔεϞσϧ
    ੜ੒
    αϯϓϧ
    જࡏม਺


    Մٯͳ
    ม਺ม׵
    <>,.BEIBXB FUBMBS9JW QSFQSJOUBS9JW

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  14. Copyright © Elix, Inc. All rights reserved. 14
    • (BVTTܕϊΠζ͔ΒϊΠζΛஞ࣍తʹআڈ͢Δ͜ͱͰαϯϓϧΛੜ੒͢ΔϞσϧ
    ◦ αϯϓϧʹͩΜͩΜϊΠζ͕ͷΔ ֦ࢄ͢Δ
    ͜ͱͰ݁Ռతʹ(BVTTܕϊΠζ
    ͕ಘΒΕͨͱߟ͑Δ
    ◦ ֦ࢄͷ֤ஈ֊Ͱαϯϓϧʹ͔͔͍ͬͯΔϊΠζͷྔΛਪఆ͢Δͷʹ
    ωοτϫʔΫΛར༻
    • ϊΠζΛఴՃͨ͠܇࿅αϯϓϧ͔ΒɺఴՃ͞ΕͨϊΠζͷྔΛ͏·͘ਪఆ
    Ͱ͖ΔΑ͏ʹωοτϫʔΫΛ܇࿅
    • ྫ

    ◦ ࣍ݩ࠲ඪ&
    &%.<>
    ▪ &
    ରশੑ ฒਐɾճసɾ൓సʹؔ͢Δରশੑ
    Λ֦࣋ͬͨࢄϞσϧʹ
    ΑΓ఺܈Λੜ੒͢Δ͜ͱͰɺ࣍ݩߏ଄ΛҰׅੜ੒
    ֦ࢄϞσϧ
    <>&)PPHFCPPN FUBM*$.- 1.-3

    ੜ੒
    αϯϓϧ
    (BVTTܕ
    ϊΠζ


    ϊΠζͷ
    আڈ
    𝜺!
    𝜺!"#
    𝜺#

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  15. Copyright © Elix, Inc. All rights reserved. 15
    • σʔλੜ੒෼෍ͷ୅ΘΓʹαϯϓϧʹର͢ΔΤωϧΪʔΛωοτϫʔΫ
    ͰϞσϧԽ͢Δ͜ͱͰɺσʔλੜ੒෼෍Λؒ઀తʹϞσϧԽ͢Δ
    ◦ ΤωϧΪʔͷ௿͍αϯϓϧ͕ੜ੒͞Ε΍͍͢
    ◦ ΤωϧΪʔͷઃܭʹΑͬͯ͸ɺ෺ੑɾ׆ੑͷ୯໨తɾଟ໨త࠷దԽ
    ΋Մೳ
    • ੜ੒αϯϓϧʹରͯ͠͸ΤωϧΪʔΛߴ͘͠ɺ܇࿅αϯϓϧʹରͯ͠͸
    ΤωϧΪʔΛ௿͘͢ΔΑ͏ʹ܇࿅
    ➔ ܇࿅αϯϓϧΒ͍͠ߏ଄͕αϯϓϦϯά͞Ε΍͘͢ͳΔ
    • ྫ

    ◦ ෼ࢠάϥϑ(SBQI.<>
    ▪ ݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻΛੜ੒͢ΔΤωϧΪʔ
    ϕʔεϞσϧͰ෼ࢠάϥϑΛҰׅੜ੒
    ΤωϧΪʔϕʔεϞσϧ
    <>.-JV FUBMBS9JW QSFQSJOU BS9JW

    𝐸
    ੜ੒
    αϯϓϧ
    ܇࿅
    αϯϓϧ
    ΤωϧΪʔ
    ϕʔε
    Ϟσϧ
    ΤωϧΪʔ
    Ҿ্͖͛
    ΤωϧΪʔ
    Ҿ͖Լ͛

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  16. Copyright © Elix, Inc. All rights reserved. 16
    σʔληοτɾ܇࿅ํ๏ɾϞσϧͷ޻෉Ͱɺੜ੒͞ΕΔ෼ࢠߏ଄͕ద౰ͳ৚݅Λຬͨ͢Α͏ʹ੍ޚͰ͖Δ
    ੜ੒ߏ଄ͷ੍ޚ
    <>4;IFOH FUBM+$IFNJOGPSN r

    • ॴ๬ͷࠎ֨Λ ͋Δఔ౓
    ༗͢Δߏ଄ͷੜ੒
    ◦ సҠֶशͷར༻
    ▪ ॴ๬ͷࠎ֨ΛؚΉσʔληοτͰ
    ϑΝΠϯνϡʔχϯά͢Δ͜ͱͰ౰֘ͷ
    ࠎ֨ΛؚΉߏ଄͕૿Ճ<>
    ◦ ߏ଄ม׵Ϟσϧͷར༻
    ▪ ߏ଄Λೖྗ͢Δͱɺม׵͞Εͨߏ଄͕
    ग़ྗ͞ΕΔϞσϧ
    ▪ ڐ༰͞ΕΔೖग़ྗͷύλʔϯΛద੾ʹ
    ઃఆͯ͠܇࿅͢Ε͹ɺೖྗߏ଄ͷࠎ֨Λ
    ͋Δఔ౓ݻఆͯ͠ߏ଄ੜ੒Ͱ͖Δ
    • ॴ๬ͷ෺ੑɾ׆ੑΛ࣋ͭͱ༧૝͞ΕΔߏ଄ͷੜ੒
    ◦ ༧ଌϞσϧͷಉ࣌܇࿅
    ▪ 7"&ͳͲͰ
    જࡏม਺͔Β෺ੑɾ׆ੑΛ
    ༧ଌ͢ΔϞσϧΛར༻ͨ͠જࡏม਺ͷ
    ࠷దԽ
    ◦ ڧԽֶशͷར༻
    ▪ ࣗݾճؼܕϞσϧͳͲͰ
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    • ਂ૚ߏ଄ੜ੒ث
    ෼ࢠߏ଄ͷσʔλੜ੒෼෍ΛχϡʔϥϧωοτϫʔΫͰϞσϧԽͨ͠΋ͷ
    • ೖग़ྗͷ෼ࢠߏ଄ͷදݱ
    จࣈྻ ෼ࢠάϥϑ ࣍ݩ࠲ඪ
    • Ϟσϧͷछྨ
    ࣗݾճؼܕϞσϧ 7"& ("/ϑϩʔϕʔεϞσϧ ֦ࢄϞσϧ ΤωϧΪʔϕʔεϞσϧ
    • ੜ੒ߏ଄ͷ੍ޚ
    ॴ๬ͷ෺ੑɾ׆ੑΛ࣋ͭͱ༧૝͞ΕΔߏ଄ͷੜ੒ ॴ๬ͷࠎ֨Λ ͋Δఔ౓
    ؚΉߏ଄ͷੜ੒
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