56973481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 7 8 8 9 9 10 10 10 11 11 13 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 23 5 6 8 17 17 22 13 23 12 14 9 24 12 13 11 12 15 14 16 14 18 25 19 26 20 19 27 28 21 29 22 30 31 32 33 34 2 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -1.9323 -4.3811 -0.2492 0.7884 -2.0409 -1.4197 2.4315 -1.0995 0.2647 2.5993 3.024 1.181 0.6416 2.0657 3.5213 4.3727 -3.5428 4.864 5.2887 -4.2817 -5.553 -5.7371 -0.8056 -1.6049 3.2142 4.7294 5.5797 6.3348 -3.9298 -6.2945 -6.6031 -1.4929 -0.0314 -1.3781 -1.1186 -0.7705 2.3565 -2.2677 -2.5015 -0.7975 2.8189 -0.2264 0.0343 -0.7914 0.5379 -1.1104 1.3136 1.6511 -1.8321 0.8241 -0.3988 -1.5411 -0.2162 0.4137 0.7351 0.1562 2.7307 0.5932 -2.8728 1.8483 -2.3485 0.0072 0.7633 1.3594 0.2333 3.5643 3.0755 1.919 0.3951 -1.1799 -0.6121 -0.4447 -0.0298 1.7137 -0.1315 -0.7746 -0.5279 -0.1131 -0.0323 -0.3689 -0.4564 -0.2004 0.0485 0.2107 0.2663 0.2906 0.3714 1.0979 0.5405 -0.6959 0.6328 -1.1397 -0.0103 0.2783 0.4161 0.5599 2.0599 1.0217 -1.3381 0.4592 1.3272 1.0894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558A900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.72 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18040434352159754333 10906281 52 18337973219510873878 11089746 13 17775281690319751304 11545043 162 17023193747020708513 11578080 2 17344608564592389744 11646440 116 18340779186745184873 11796584 16 16660364770561645618 12011746 2 18410017624221330422 12166972 35 18271242824441204337 12236239 1 17775281673108383087 12633257 1 18335699459650950719 12760667 363 18335697179318943138 12788726 201 18260825952136925232 13140716 1 18337955704808632354 13402501 40 18260824861415464589 13533116 47 17775286011147132286 13675066 3 17749394801508886219 13782708 43 17241342373168180939 14178342 30 17549529061188588640 14790565 3 17470736967074130892 15196674 1 18337673125967167903 15238133 3 18262249845300798221 1601671 61 18410014359945874284 16945 1 18339637954005477108 17349148 13 18060425728768708859 17980427 23 17346325899208796281 1813 80 17312824879121136244 19141452 34 18410291436565272655 192875 21 18131073748815627217 19489759 90 16917350325129743971 200 152 18201997729359326943 20028762 73 18202558462709496590 20511986 3 18059840758544354163 21033648 144 18265321975288660525 21033648 29 17531511153659262165 21033650 10 16557374611688826561 21267235 1 18410300181023481870 21279426 13 18044932376977044623 21298829 104 18200595770989385441 21421861 104 17968367941075953962 21641784 216 17968957287803710772 23184049 59 18410296921180195071 23402539 116 18271802406950075487 23559900 14 18410572924690161688 335352 9 18410292523692879454 345986 75 18191289499263403785 34797466 226 15769778004404999721 34934 24 18409726304979331466 350125 39 18411138035424167476 351380 180 18409729556385320329 4017518 198 17346885542291063022 4325135 7 8935002568308548105 474 4 18411419535911803299 5104073 3 18337111279994454707 5283173 99 18042958788171270557 57724786 102 17895203241881989157 59755656 215 18340493257919549710 6328613 192 18336272344344029228 67856867 119 18130500946333913577 9971528 1 18201444640503332350 9981440 41 17259329498329884649 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 446.7 11.55 2.53 0.98 5.47 0.99 -0.13 -1.47 -0.7 -1.22 0.03 0.89 -0.05 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 954.28 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 42 22 33 41 11 45 44 30 43 34 21 46 16 31 25 27 37 26 20 17 19 38 10 28 12 40 18 39 15 29 6 36 35 13 9 7 23 14 24 2 8 5 32 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 1.5 10 0.09 11 0.09 12 0.47 13 0.09 14 0.47 15 -0.15 16 -0.15 17 -0.02 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 0.28 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.65 6 -0.65 7 -0.57 8 -0.75 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 17 20 21 22 rings 6 10 11 15 16 18 19 rings 6 9 10 11 12 13 14 rings 23 0 0 0 0 0 0 0 1 3