50886092 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 16 8 8 7 7 6 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 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 16 18 6 7 9 24 17 18 25 13 14 26 9 11 10 12 15 10 27 12 28 29 30 31 32 33 34 35 19 36 17 20 21 19 25 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 15 8 36 19 18 25 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 35 36 37 38 39 40 41 42 43 3.3073 -3.9608 -3.8261 1.7945 3.6308 -3.7186 -2.8806 -0.6573 -2.8129 -1.7013 -1.8368 -0.725 -4.4734 -4.14 0.5139 3.2536 2.3877 2.2044 1.8113 3.9288 2.1927 3.7182 2.8618 -3.6786 2.8065 -2.6526 -1.594 -1.8772 0.0669 -5.5486 -4.3134 -4.1473 -5.201 -3.9718 -3.5838 0.2941 4.5989 1.5255 4.2311 2.7101 -3.6413 -2.8237 -4.5744 -0.225 0.737 -1.2808 -0.0704 -4.1099 2.131 -0.0912 -1.7736 -1.1037 -1.945 0.0802 -0.7611 2.6159 2.8787 -2.6606 1.2842 1.1735 -0.8777 -2.2258 2.48 2.301 3.5807 3.4946 -2.3385 -3.2936 2.3303 -2.748 0.8537 -0.6203 2.4341 3.6848 2.067 2.7103 3.9551 2.5229 -3.7229 2.5546 2.2448 4.5159 4.3612 -3.317 -2.1707 -2.334 -1.1851 -0.6167 1.2907 0.8982 -0.1397 -0.4366 -0.5596 -0.464 0.3974 0.4451 -1.4687 -1.4209 0.7918 -1.6925 -0.4133 -0.353 0.7392 -0.0522 -0.2108 -0.6457 1.5661 0.1884 1.2806 2.2362 -0.1749 -0.2608 1.1675 -2.2299 -2.1522 0.6869 0.963 1.6819 -1.908 -1.5894 -2.5654 -0.5024 -1.4967 2.4216 -0.0205 1.9183 1.7452 2.9 2.866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030875CC00000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.6201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18051432934834447546 10498660 4 18123736823460598597 10670039 82 18118128193589942620 10764073 3 17342621567604820050 11221954 11 18410848859122318869 12173636 292 18051404364653784294 12293681 4 17834684798669908051 12363563 72 8789794491745153952 12633257 1 17969209045642736571 13134695 92 18197486338746327518 13583140 156 18411426094153167871 13878862 14 18119788245873815653 14468879 13 18334848463842868849 14848178 96 18339070506747238493 14866123 147 15743598198677945867 14955137 171 18410571774246387010 151778 21 18412266137884199012 15238133 3 17907307550147496198 15295992 7 18265620888191340467 15475509 84 15452558558091085217 17138139 8 15674301534767401588 21049683 118 17532076221443166473 21475661 188 18119232979511157429 21860390 5 17914327974808793029 21864079 5 18340759459385608116 23503958 25 18336272352385064573 23536364 44 18055947358190945812 23559900 14 18264201418474465175 3187 122 17824257327251083005 469060 322 17545321234115467907 5081480 168 16914008844652042316 5252454 2 18058172914957620170 5265222 85 18119541075322819140 54672768 99 18338227185375788028 621550 34 18265062516436076499 6287921 2 18047481302787022924 6442390 28 17907028618277312290 6700243 42 16033845784441661996 7399639 24 18193280912617011803 7808743 9 17832989721502820588 9981440 41 18053071168198965617 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.64 9.3 5.22 1.56 4.71 0.07 -0.3 5.9 -0.56 -3.49 -0.69 1.15 0.3 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.561 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 278 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 6 45 40 13 10 44 42 20 41 36 30 21 33 12 22 27 15 31 24 38 25 43 29 28 37 35 23 4 26 14 18 16 34 32 17 39 2 9 7 19 11 8 1 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 28 0.15 29 0.15 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 13 14 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 11 12 rings 25 0 0 0 1 1 0 0 1 1