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距離の式
1:E[dD,dP,dH]
3:E[dD,dP,dHac,dHbs]
4:E[dD,dP,dHacLa,dHbsLa]
7:E[dD,dP,yED,yEA]
8:E[dD,dP,yEDLa,yEALa]
11:E[dD,dP,AbraAcid,AbraBase]
19:B[dD,dP,dHac*dHbs]
20:B[dD,dP,dHacLa*dHbsLa]
23:B[dD,dP,yED*yEA]
24:B[dD,dP,yEDLa*yEALa]
27:B[dD,dP,AbraAcid*AbraBase]
2:E[dDfg,dP,dH]
5:E[dDfg,dP,dHac,dHbs]
6:E[dDfg,dP,dHacLa,dHbsLa]
9:E[dDfg,dP,yED,yEA]
10:E[dDfg,dP,yEDLa,yEALa]
12:E[dDfg,dP,AbraAcid,AbraBase]
21:B[dDfg,dP,dHac*dHbs]
22:B[dDfg,dP,dHacLa*dHbsLa]
25:B[dDfg,dP,yED*yEA]
26:B[dDfg,dP,yEDLa*yEALa]
28:B[dDfg,dP,AbraAcid*AbraBase]
13:E[dDvdw,dDfg,dP,dH]
14:E[dDvdw,dDfg,dP,dHac,dHbs]
15:E[dDvdw,dDfg,dP,dHacLa,dHbsLa]
16:E[dDvdw,dDfg,dP,yED,yEA]
17:E[dDvdw,dDfg,dP,yEDLa,yEALa]
18:E[dDvdw,dDfg,dP,AbraAcid,AbraBase]
29:B[dDvdw,dDfg,dP,dHac*dHbs]
30:B[dDvdw,dDfg,dP,dHacLa*dHbsLa]
31:B[dDvdw,dDfg,dP,yED*yEA]
32:B[dDvdw,dDfg,dP,yEDLa*yEALa]
33:B[dDvdw,dDfg,dP,AbraAcid*AbraBase]
入力
Solvent Score QEuclid-1 QEuclid-2 QEuclid-3 QEuclid-4 QEuclid-5 QEuclid-6 QEuclid-7 QEuclid-8 QEuclid-9 QEuclid-10 QEuclid-11 QEuclid-12 QEuclid-13 QEuclid-14 QEuclid-15 QEuclid-16 QEuclid-17 QEuclid-18 QBeerb-19 QBeerb-20 QBeerb-21 QBeerb-22 QBeerb-23 QBeerb-24 QBeerb-25 QBeerb-26 QBeerb-27 QBeerb-28 QBeerb-29 QBeerb-30 QBeerb-31 QBeerb-32 QBeerb-33 2,5-Dichlorophenol -1.004 11.85760739 8.575937454 12.74777227 27.11670596 8.715811282 10.87585228 11.37460719 7.15010842 8.118662714 6.500847022 21.24123816 12.24999381 10.83998616 11.97758849 10.85609432 9.312680063 6.52682453 14.6209391 22.09534971 44.77834244 63.10532907 40.10209727 21.54224051 53.71927802 20.20832875 45.06924778 64.79670185 64.16363689 61.54601813 93.08288542 21.28451352 43.00786119 65.54189207 7-methoxytetralin-2-one -1.325 10.53798057 7.949432535 11.36350302 22.5091607 6.981966078 11.63399635 11.21854963 5.924463961 10.00330799 6.179549057 25.13892099 16.98651831 10.93555123 11.54139318 11.72396005 10.85016309 6.326288798 19.931525 24.56130094 28.79664358 49.63074981 33.44907557 27.73093076 33.14341913 28.41428347 36.38439905 37.97184786 58.21685989 51.57366263 76.39329001 31.64423686 39.95175047 65.73086736 hexachloroethane -1.42 10.26183007 7.272597945 10.30066082 25.32113652 5.89240087 19.44986167 9.147651733 5.463845298 6.092733307 4.974968451 18.5816619 10.83272988 8.74047355 8.207272248 19.50520974 7.091041858 4.912862305 11.62805982 20.35134613 11.32286868 38.49969833 9.746699232 52.56951454 37.79716213 35.30819222 30.73978761 72.46409798 56.61980843 35.51761792 54.92806429 29.87579453 26.8955796 59.20542284 p-chlorophenol -1.561 11.80750511 9.024201696 12.65317911 26.75460106 9.103141785 10.87368524 11.02927286 6.777127099 8.109248313 6.390413469 22.57365951 14.97427575 11.30481452 12.29879813 10.83831514 9.29799469 6.405381579 17.11802306 21.98430927 39.39043745 62.06449866 38.53915971 21.1337074 48.85173455 23.25092664 44.00987708 60.68697141 66.50809863 61.24124631 88.69967257 25.10010423 42.77367299 68.99366071 phenol -1.77 10.81604798 8.812284045 11.57553927 25.24952585 8.909826812 11.02204909 9.641137344 5.867559139 7.284128735 6.013491685 24.25129531 18.48444499 11.18355681 12.05887224 10.96257175 8.478986612 5.954498772 20.47131973 21.3994398 27.2482295 53.66682619 31.98459768 33.40468527 41.76585847 33.94920262 43.71302107 58.3944677 71.61976144 54.06644605 75.48498938 35.48327404 44.00416305 77.1716987 naphthalene -1.77 11.42516187 8.414960144 12.0331168 24.3525943 7.061469236 14.91277704 11.1222052 6.684294973 8.406522579 6.526080863 21.99828538 11.74458849 11.14047315 11.44775956 14.95518338 9.677599032 6.455722262 15.1719286 21.88566213 35.59163036 60.45864478 37.07172705 56.9367504 50.78595011 46.57766534 46.50904542 82.11704281 86.26321968 59.90877035 82.85760565 44.92315804 45.87114758 94.53527202 Methyl p-nitrobenzoate -1.964 10.39725132 8.416130083 11.21916707 24.06991934 7.859934145 13.38900097 9.875890198 6.412908938 8.499905706 6.717656179 20.0996581 11.48624996 10.9263058 11.53349382 13.42731206 9.480018123 6.928323669 14.48737912 22.13084382 19.38692451 58.45952248 30.33009316 47.17277067 39.45699169 48.32201367 42.77637879 77.3071579 85.41625431 60.20813858 70.06591671 50.75518263 45.68780941 94.58132987 6-methoxy-1-tetralone -2.081 10.6892593 8.340633075 11.52815382 22.58176168 7.545220551 11.17450357 10.19193566 6.006561987 8.376701142 6.284002355 21.90531632 12.92353111 11.21993252 11.86285745 11.26445895 9.56213254 6.486602519 15.74855382 21.1063589 31.71551501 55.42686196 37.89513252 38.24149372 35.23752239 36.26822551 37.9574954 68.90880891 75.21418249 57.91833363 79.66331229 38.52432983 41.15304284 86.21786268 3,4-Dimethyl Phenol -2.095 9.438010008 7.60189276 9.734728714 24.81539482 6.648827113 11.05866563 9.020183909 5.30783938 7.217874796 5.908614364 19.64918636 11.96898242 10.53059287 10.81314965 11.01033088 8.510189276 5.88801293 14.97997836 20.17654468 24.5169142 47.37584659 34.78228231 33.48962498 31.98772714 37.00107378 39.66697652 48.93523113 69.73072198 49.18447246 75.68308315 39.68961712 41.56065757 78.09359013 2,3-xylenol -2.186 9.438010008 7.60189276 9.734728714 24.81539482 6.648827113 11.05866563 9.020183909 5.30783938 7.217874796 5.908614364 19.64918636 11.96898242 10.53059287 10.81314965 11.01033088 8.510189276 5.88801293 14.97997836 20.17654468 24.5169142 47.37584659 34.78228231 33.48962498 31.98772714 37.00107378 39.66697652 48.93523113 69.73072198 49.18447246 75.68308315 39.68961712 41.56065757 78.09359013 indole -2.26 11.38043741 7.929238241 11.39406751 24.82312844 5.904153021 5.30539082 10.95301281 6.742947999 7.971002593 6.277032263 18.65867598 3.849173758 10.75202608 10.60742794 5.254153635 9.216596877 6.312140937 9.81413743 21.6714558 51.91772133 57.66610434 52.23421064 54.21082295 53.35233051 39.37529822 46.7095214 84.84566843 79.90102584 57.79820507 102.1946429 39.02693796 48.20796846 87.97500833 2,7-dimethylnaphthalene -2.277 11.12227027 8.619670764 11.58543789 23.807096 7.273541107 15.51149936 10.73285255 6.931217194 8.480102556 7.060148574 20.88776114 11.71354969 11.35017593 11.42734788 15.54451733 9.687784011 6.964925239 14.53051382 20.90027199 41.36160839 65.52780716 46.17929995 57.07993695 50.83635374 51.18222086 53.08767535 93.10116209 96.02199905 66.58523086 86.88436151 51.17771545 54.28096783 107.328798 5-methoxytetralin-1-one -2.28 10.6892593 8.340633075 11.52815382 22.58176168 7.545220551 11.17450357 10.19193566 6.006561987 8.376701142 6.284002355 21.90531632 12.92353111 11.21993252 11.86285745 11.26445895 9.56213254 6.486602519 15.74855382 21.1063589 31.71551501 55.42686196 37.89513252 38.24149372 35.23752239 36.26822551 37.9574954 68.90880891 75.21418249 57.91833363 79.66331229 38.52432983 41.15304284 86.21786268 2,6-dimethylnaphthalene -2.415 11.12227027 8.619670764 11.58543789 23.807096 7.273541107 15.51149936 10.73285255 6.931217194 8.480102556 7.060148574 20.88776114 11.71354969 11.35017593 11.42734788 15.54451733 9.687784011 6.964925239 14.53051382 20.90027199 41.36160839 65.52780716 46.17929995 57.07993695 50.83635374 51.18222086 53.08767535 93.10116209 96.02199905 66.58523086 86.88436151 51.17771545 54.28096783 107.328798 Skatole -2.488 10.28929761 7.329967117 10.27216699 23.76392509 5.150997053 5.330076713 9.874754068 5.765249354 7.408661144 5.815980146 18.89249213 8.201989955 10.37258938 10.13223659 5.275565147 8.701051246 5.854872533 12.27555245 20.93114978 40.082012 49.26523981 46.79941993 38.43386267 41.25936896 31.78652972 41.53752008 65.95334562 75.31405169 50.50604356 92.76576425 32.70172327 44.30786472 83.8401391 benzoic acid -2.567 10.33124134 7.455990172 10.83207904 23.20852051 6.90013967 4.756075179 10.10021623 6.567980743 7.462170568 6.488008485 24.98357592 18.58355395 10.14889657 10.74050901 4.668594817 8.652312506 6.456263209 20.89099371 22.53559634 37.65524505 48.15016654 41.2881879 56.33185455 61.02536178 46.74843802 58.37142035 91.21939488 91.76738848 48.01186156 87.98088802 47.07229586 59.46294193 100.3753762 phthalic anhydride -2.648 13.77996586 10.84161134 14.62674233 26.54703368 10.53438617 14.66892368 13.3002644 10.29783772 10.9362945 9.71176715 25.52071454 16.81713334 12.90226212 13.77735695 14.74484578 11.79446874 9.910999446 19.11494718 24.64288045 75.36034742 98.2316392 68.3087075 114.2514833 117.3849671 94.60345878 102.9702688 127.6533742 112.1321126 98.77220236 115.0333371 95.95359944 106.5214365 119.1329666 5-methoxy-1H-indole -2.745 11.49541675 8.449637515 11.88114283 24.86868407 7.378143288 6.805451332 10.91130184 6.892182873 8.257561047 6.576825054 22.49135178 12.30266914 11.24793995 11.78863302 6.804192445 9.463005592 6.686137145 15.54625273 22.19068431 42.91575193 60.94197014 43.4084913 49.16833927 54.6696859 37.94888708 49.57860941 76.95326625 74.00027871 62.12818219 90.01567121 38.98535522 52.4465169 83.07658268 hexamethylbenzene -2.75 11.16058733 9.651172036 11.00965489 24.04171019 7.840405976 18.48987892 9.752907585 6.899706393 8.479601628 7.317093297 20.0458876 12.19514814 12.21928792 11.53953842 18.52920022 9.634830139 7.267233794 15.19258814 20.74087295 33.54820649 74.50930776 43.64613922 46.23388107 56.75121983 46.6363989 60.77635139 63.31434554 86.9374205 78.61220283 77.79950207 48.55215001 64.29413848 98.48275924 phenanthrene -2.903 12.59267874 9.342734009 13.07174944 25.47974715 7.895269143 15.38319553 12.24116171 7.996448844 9.277407325 7.627223497 22.60978707 11.89026917 11.93998108 12.10546803 15.41885077 10.49884532 7.529522137 15.43533999 22.77012383 57.43445103 77.46600337 55.08970838 76.54557131 66.8259119 60.77069109 61.15415576 108.141447 105.7361913 76.94719114 102.575031 58.91128024 60.52934013 114.6865029 1-Naphthol -3.1 12.61399035 9.341487105 12.75422699 27.42106472 7.978547169 11.06023691 12.00788977 8.035299927 8.747627021 7.466448386 24.11379885 15.68218317 11.91963014 12.09589687 11.02514446 10.01350592 7.433896978 18.5267574 22.86190902 58.56010429 72.02267328 53.15206147 66.6272614 73.36944429 51.91601947 64.24561956 99.28082129 98.08331702 72.04924406 103.6665467 52.42406872 64.16879607 105.0441758 Acridine -3.111 11.89543653 8.449350618 12.533471 23.30301595 7.061433132 10.66312995 11.44506409 7.397238687 8.539902221 7.02498982 25.24095739 15.63030643 11.28362784 11.67268413 10.73607283 9.792894714 7.01863416 19.05217207 25.09928994 45.36292262 59.72921169 42.02892042 54.841435 48.47046307 41.6903353 44.35922347 64.54355642 73.70649309 59.74265842 90.17526616 41.36618392 45.75973459 80.03710619 2-naphthol -3.254 12.61399035 9.341487105 12.75422699 27.42106472 7.978547169 11.06023691 12.00788977 8.035299927 8.747627021 7.466448386 24.11379885 15.68218317 11.91963014 12.09589687 11.02514446 10.01350592 7.433896978 18.5267574 22.86190902 58.56010429 72.02267328 53.15206147 66.6272614 73.36944429 51.91601947 64.24561956 99.28082129 98.08331702 72.04924406 103.6665467 52.42406872 64.16879607 105.0441758 1H-indol-2-ol -3.367 13.55599383 10.57866974 16.5968525 27.82339471 13.82718899 10.97707193 11.96338184 8.277655077 8.725626689 7.446124786 29.82069224 23.86991192 12.83908183 16.32307133 10.94099403 9.851415343 7.512270159 25.75668745 26.04594512 53.18973118 89.11640418 44.44735202 125.1388589 99.02772103 87.76082609 81.74876156 128.7069464 112.0492355 91.13780821 92.31396426 86.54054969 84.83412549 121.9031674 salicylic acid -3.519 13.65127142 11.38390583 14.08944087 26.90105064 11.20499687 10.91390159 11.44060956 7.504822258 8.633512824 7.003995921 24.47545995 16.92811182 13.3535049 14.00216364 10.8709299 9.70232894 7.039780253 19.48972335 24.92920605 39.3904941 73.7340252 35.84912135 111.6284492 71.74814187 84.26552711 62.50827043 111.7834419 98.7675903 74.87980943 82.64527351 83.512919 63.68862481 108.2179999 p-hydroquinone -3.808 16.51598628 14.99339645 18.96057165 27.21906094 17.31403837 10.97103584 11.89880336 7.597735492 9.425303632 7.303136086 34.9361379 30.62860327 16.63002463 19.29669507 10.93644204 10.49984761 7.360096609 32.15772642 27.66296317 43.34284574 109.1998223 43.66667318 95.94196346 62.53225446 80.00850876 57.63511032 131.7760706 125.6882552 111.8231815 92.95750095 80.58364594 57.84972597 135.9388331 1H-indol-5-ol -3.854 14.52718579 11.62430309 18.22057897 28.57179314 15.60215569 11.12045291 12.79497746 9.04154758 9.656709075 8.229690159 30.54258921 24.26631067 13.80986281 18.09529688 11.09670994 10.78071794 8.307648604 26.33102261 27.28556605 66.04443753 122.5164427 57.11705226 143.056001 111.8325894 103.1080656 93.48317447 152.6816186 134.0703107 125.5530964 108.9415048 101.263938 96.11196342 145.0473071 O-AMINOBENZOIC ACID -3.947 13.87710621 11.37414561 14.5497437 24.94745005 11.3548041 7.72096545 11.87418518 8.498115369 9.089972518 8.009438173 33.37845344 28.10685811 13.48856922 14.4659789 7.740407569 10.16611524 8.057834049 30.07380363 26.51135635 45.3473085 88.2574801 38.52255967 173.2019176 118.7452941 123.8389778 103.9315038 179.2728182 154.5509443 89.69659236 86.80346159 119.3085195 107.7353439 170.1704166 1H-indol-5-amine -4.046 14.42164822 11.09020254 15.22134494 27.03925319 11.004313 8.82976294 13.14027943 9.24797406 9.874543544 8.225339331 24.77089016 14.767419 13.45335631 14.63330284 8.855183329 10.98877889 8.319695583 18.29241853 26.04031639 69.71948632 100.0510258 55.23632488 145.8394955 103.9821579 100.457927 83.27517732 155.6602207 131.9622882 101.5390448 106.9055088 98.07082557 86.31132179 143.7145557 anthracene -4.161 12.59267874 9.342734009 13.07174944 25.47974715 7.895269143 15.38319553 12.24116171 7.996448844 9.277407325 7.627223497 22.60978707 11.89026917 11.93998108 12.10546803 15.41885077 10.49884532 7.529522137 15.43533999 22.77012383 57.43445103 77.46600337 55.08970838 76.54557131 66.8259119 60.77069109 61.15415576 108.141447 105.7361913 76.94719114 102.575031 58.91128024 60.52934013 114.6865029 1H-indole-3-carbaldehyde -4.914 12.3253312 9.456807811 12.3139942 25.90125518 7.786442021 6.408252786 11.76515095 8.101624453 9.377022023 7.749526187 21.56350518 11.6384563 12.01421227 11.94725216 6.38743913 10.44841285 7.909969381 15.10287061 23.0438918 63.29098552 77.86212156 66.02653782 86.20834365 73.53298706 69.28081153 66.46074732 120.2187483 112.8772468 79.43565389 115.0580349 70.31536342 69.96670323 123.7673579 1H-indole-3-carboxylic acid -4.959 13.06995836 9.986305122 13.7389031 25.83026384 9.734860317 5.595707207 12.12634204 8.611196535 9.140674699 7.978850716 35.92960576 31.20859645 12.37663561 13.15337872 5.561275276 10.25896805 8.04841179 32.88379543 25.2277185 61.88465346 77.27973189 57.22819406 132.0317248 107.7614167 95.70686672 92.4515354 170.6049043 149.1969294 78.01629129 108.3796651 93.95154387 95.52295101 163.0571392 1H,1H,2H,2H-Perfluorooctyl acrylate 0 5.924879684 6.109486881 6.291057608 13.03895074 7.754665312 16.74306918 4.941275205 7.384369164 5.169251746 7.472485567 15.04962799 14.39268084 7.079874705 6.955760491 16.6970027 4.438407634 7.322510963 12.95288013 13.90342912 46.3695474 32.05597975 42.87405196 44.44291337 54.10743431 46.46817612 57.5505306 19.42882286 18.29700536 34.59916175 41.05817194 50.64164198 63.14242943 19.01085694 1H,1H,2H,2H-Tridecafluoro-n-octyl Methacrylate 0 6.177931279 6.159076974 6.469554603 12.76543505 7.653602362 16.00567035 5.085448576 7.371267566 5.1065214 7.349727509 15.17617967 14.26596023 7.264317418 7.053627775 15.95087186 4.454463799 7.187141182 12.96950578 14.17084823 47.85209474 31.84468529 43.09588436 43.99567782 53.92405553 44.3134425 55.76424642 20.15619659 18.44082131 34.59626743 41.67867657 48.55833771 61.45067831 19.68659349
Graph