59560721 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 9 7 7 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 13 7 12 32 12 18 19 5 6 7 20 8 21 22 9 23 24 11 25 10 26 27 10 28 29 30 31 13 14 33 34 15 16 35 17 36 17 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 4 11 25 3 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 -0.7048 -0.8205 -2.9093 1.514 2.4838 1.9036 0.0768 3.9339 3.3547 4.3148 -0.3515 -2.0379 -0.723 -0.3734 -1.1163 -0.7668 -1.1383 -4.2768 -2.3631 1.6075 2.2656 2.381 1.7646 1.2693 0.0563 4.6009 4.0788 3.4662 3.6161 5.3367 4.309 -1.047 -1.8063 -2.582 -0.0905 -1.4054 -0.7843 -1.4446 -4.7178 -4.3119 -4.9165 -1.3644 -2.9897 -2.299 1.5578 -1.1941 -2.4017 -0.4937 0.4548 -1.9583 -0.237 0.1817 -2.2276 -1.277 1.1942 -1.3889 2.0198 1.6842 3.3354 3 3.8256 -2.3325 -3.7426 -0.309 1.5019 0.3448 -2.2148 -2.6386 -0.4236 0.8324 0.4329 -2.117 -3.2635 -1.4527 -1.4883 -0.9127 -1.6726 -0.4371 1.0604 3.978 3.3816 4.85 -1.3518 -2.5029 -3.0748 -3.8434 -4.4965 -3.9931 2.2266 -0.4847 -0.3188 -0.2788 0.4389 -0.038 0.1704 0.0458 -0.4301 0.2784 -0.0926 0.303 0.9685 -1.3983 0.7239 -1.643 -0.5818 0.2054 -0.0948 -1.3588 0.2023 1.5262 1.0203 -0.6174 1.2535 0.6226 -1.0122 -1.5158 -0.1863 -0.0761 1.3549 -1.4362 1.3381 0.3388 -2.2416 1.5503 -2.6597 -0.7723 -0.0044 1.2875 -0.2849 -0.5336 -0.5852 0.9706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038CD31100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.2694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.401 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18261391212455262055 11265709 11 18337399338897670427 11582403 64 15941177311510383861 12035759 4 18045249204025046668 121448 382 17837465493488187685 12173636 292 17907576922154728092 12592029 89 17185589118497817289 12730499 353 17183630888500440037 12788726 201 18261106361951229402 13004483 165 18408879637833873003 13132413 78 18198630023890670237 13134695 92 18056190508942085799 13294875 104 17121427645940470953 136203 1 18338233752322163627 13681431 1 18046635778102130507 13955234 65 17543918261963497251 14178342 30 18192980544622679914 14790565 3 17545604916584211273 14817 1 15797689996081920777 15309172 13 17617381680137767208 18219364 16 17690007734672338720 18785283 64 17468480768896676139 19591789 44 17689720761900151207 19765921 60 17336444360028164552 20600515 1 18341905137764697927 20671657 1 17619070968153423215 21524375 3 17539417530909588776 2255824 54 17689718988078749055 22907989 373 18338522945655747388 23419403 2 17915155001085202505 23526113 38 17751917175440637931 23557571 272 18412268337345265950 23558518 356 18189340074249461298 283562 15 18335417963616538018 3091708 16 9278800071573424954 633830 44 17051046300413234492 6443956 14 18194682789942256879 7164475 11 18408043987970014430 7364860 26 17762055845274718951 81228 2 18334586710886528378 84936 182 17333380498379354763 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.78 5.93 5.13 1.18 5.55 0.01 0.16 -5.17 0.25 -6.31 -0.65 -0.45 1.03 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 761.572 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 218.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 54 39 34 55 57 9 42 35 24 48 33 50 45 52 25 22 49 36 13 43 17 37 44 14 19 10 15 58 56 7 18 5 51 11 47 41 27 26 16 46 30 20 23 31 53 32 3 21 29 38 8 40 12 28 6 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.19 11 -0.14 12 0.54 13 0.19 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.9 3 -0.81 32 0.36 35 0.15 36 0.15 37 0.15 38 0.15 7 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 cation 1 2 donor 1 3 cation 6 11 13 14 15 16 17 rings 6 4 5 6 8 9 10 rings 19 1 0 1 0 0 0 0 1 1