21374294 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 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 13 17 20 25 11 14 15 10 11 14 14 15 29 11 12 15 12 13 16 18 19 27 23 17 28 24 21 30 22 31 21 22 32 33 34 35 36 37 38 39 26 40 41 42 43 44 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 11 15 12 27 9 2 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 35 36 37 38 39 40 41 42 43 44 5.8728 -6.3845 -0.362 -1.1813 3.1371 -0.8729 0.9343 1.4401 3.796 -2.2992 -0.0088 2.3348 4.5582 -0.4446 1.9441 4.7002 5.9507 -2.8479 -3.1234 -5.0448 -4.2207 -4.4962 4.242 7.2967 -6.8134 -8.1072 2.0035 4.4713 1.239 -2.2197 -2.7098 -4.611 -5.1331 3.5306 5.1389 3.7988 7.7496 7.9439 7.264 -6.0817 -6.9739 -8.8775 -7.9659 -8.4716 -0.7792 -0.276 -1.4834 2.9618 1.6015 0.7131 2.245 -0.0489 -0.8911 0.456 -0.3684 -1.0404 -0.962 2.0346 1.3183 -0.6494 -0.5897 -0.4915 1.157 -0.037 -0.7379 0.9105 -1.1873 -0.3679 -1.5912 -1.8967 -2.0606 -0.532 3.197 -1.0354 1.8927 -1.4617 1.4585 -2.0113 -1.4389 -0.2879 0.5242 -1.2244 -0.2279 -2.3523 -1.6416 -1.1637 -1.8367 -2.8962 0.6334 -0.0618 -0.6715 0.6487 0.1177 0.002 0.2447 -0.1673 -0.2182 -0.0155 -0.2876 -0.2929 0.9246 0.2991 0.0699 -1.2798 -0.7101 0.8488 -0.8958 -0.0476 0.8329 -0.9119 2.344 -1.2573 0.2878 -0.4364 -0.4712 -2.3299 0.4298 1.5497 -1.5807 1.5422 -1.6009 2.4578 2.9186 2.7825 -0.8139 -1.0453 -2.3421 -0.0113 1.3704 -0.1752 -1.5207 -0.1827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0146255600000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.5564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339913901538723776 10595046 47 17240765043236737084 106641 1 18202275936082320546 11315181 36 16226057699465751695 11646440 116 17847063289500899091 11796584 16 17458349623628877066 11963148 33 18410570695387221479 12166972 35 18113903779573767429 12236239 1 17895195455364211110 12516196 113 18343582940726074065 12616971 3 17632289116791180021 12623949 98 17059510521317704334 12788726 201 18335985255718202704 13140716 1 18271237348062457114 13668630 136 18272656744322166791 13673619 4 18335422392091570093 13685833 64 18413672426515150475 13782708 43 18260543459716902779 13862211 1 18411700971769669039 14123256 34 18343869922119968047 14251764 18 18113057134029180027 14294032 229 16299773259108895573 14931854 50 17967250866899844099 15183329 4 16515683329670751579 15927050 60 17694783317398864692 17492 89 18120934993525590458 18222031 100 18272367560047672304 18681886 176 18409731768689214164 20028762 73 18131069372482031239 21033648 29 17202184249749434432 21049683 271 18336270136478118836 21150785 3 17530967998772193006 21267235 1 18343588442552748141 23522609 53 18044968751478068021 23536379 177 16443346438315204468 23559900 14 17530970236687550153 23569914 152 12617472562876881451 23569943 247 17414176615519794054 2747138 104 18131071545254648866 3004659 81 18260548939298554876 335352 9 18410292506913780893 3411729 13 18268701896330739376 34797466 226 17489594472548979068 3633792 109 15430308110535848751 439807 62 17894346675284747131 465052 167 18342178877251834622 5104073 3 18413668011468729737 59682541 35 18130779088911615378 59682541 52 16153705422925719178 59755656 215 18409170995530533047 8863177 126 18189342440913585435 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.76 18.75 2.03 1.2 10.78 1.15 -0.35 -11.58 3.3 1.32 -0.35 -1.54 -0.33 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1074.214 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 271 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 5 6 4 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.28 10 0.12 11 0.62 12 -0.1 13 -0.04 14 0.69 15 0.62 16 -0.15 17 -0.04 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.18 24 0.18 25 0.28 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.03 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 9 13 16 17 rings 6 10 18 19 20 21 22 rings 6 6 7 8 11 14 15 rings 26 0 0 0 1 1 0 0 1 3