2932659 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 8 8 8 8 7 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 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 10 11 20 21 20 10 11 14 7 8 10 24 9 11 25 12 26 27 13 28 29 13 30 31 15 16 17 32 18 33 19 34 19 35 20 22 23 36 37 38 39 40 41 42 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 10 24 3 1 7 6 9 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 -2.2413 -1.9534 4.5447 4.5795 -1.6389 -3.9095 -3.721 -4.4169 -4.8176 -2.4955 -2.3311 -5.2837 -5.4641 -0.2282 0.2986 0.6276 1.674 2.003 2.5261 3.9601 5.9041 6.3868 5.9965 -4.5557 -3.6356 -4.9839 -3.5832 -4.4279 -5.6081 -5.7873 -6.1226 -0.337 0.2579 2.0647 2.6441 6.5236 7.4315 6.2942 5.7733 7.0057 5.7627 5.2896 -2.436 2.1266 0.5334 -1.7552 -0.1909 -0.7393 0.7264 -0.979 1.6756 -1.2638 1.019 0.1058 1.2894 -0.315 -1.4768 0.7251 -1.5979 0.6039 -0.5576 -0.6833 0.6855 2.0824 0.4217 -1.2385 0.8193 -1.9186 -1.1302 2.6959 1.7107 -0.0906 2.0176 -2.2938 1.6299 -2.5056 1.4231 -0.0384 2.2312 2.2513 2.8457 0.6287 -0.6161 1.0511 0.8732 0.021 -0.6305 -0.3857 0.3997 0.5229 0.9011 -0.9081 0.4265 0.6335 0.3741 -1.4606 -0.8652 0.1977 -0.3713 0.5672 -0.5693 0.3689 -0.1993 -0.4067 -0.2081 -0.568 1.2871 1.2536 1.9939 -0.9178 -1.6061 0.3354 1.1868 -2.403 -1.3305 -0.6992 1.0404 -1.0221 0.6839 -0.7519 -0.279 -1.6462 -0.0769 1.658 1.5422 1.8394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CBFB300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.5424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040724683564471608 10366900 7 17988921171599029155 10906281 52 18270977768686447353 11089746 13 16298381387722436119 11315181 36 17917713517213566232 11405975 8 10953747715943720740 12236239 1 17385721413605674576 12596602 18 17385442159243419144 13288520 33 10231754487959639833 13533116 47 16950554447249965352 14528608 73 17989205949832812444 15196674 1 18341899567144427698 15238133 3 14057003759153281191 15348495 7 14490483023011649444 15788980 27 15791730810831747762 15799311 1 10303532874600682740 17093844 174 8718552683785190735 17980427 23 18334864938989380565 18222031 100 14620792682969813002 18608769 82 18335707187204731315 200 152 17489583446750335635 20281389 69 17530962484007908541 20511986 3 18335405864303066894 21150785 3 16845286172402441956 21859007 373 16951955155526851086 22950370 63 9511457831855010526 23402539 116 18408884014700349023 23402655 69 18201438026432784405 23559900 14 18272079535314810201 2767999 5 18410852166358004028 300161 21 18260828198393855290 3004659 81 18338802213520712710 328310 630 18335994145910699556 34797466 226 15267057090730411752 34934 24 18408319973461653387 4073 2 17968385641053028946 4325135 7 18060136548573359148 5104073 3 18338244768839692050 5283173 99 18337386046042714469 9981440 41 18260271841215864219 999808 66 11959732711017694501 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.87 15.42 2.01 1.05 13.35 0.08 0.04 -6.22 2.54 -0.1 0.02 -0.47 -0.01 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 958.633 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 242.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 3 4 11 17 14 12 6 16 2 7 13 15 9 8 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 0.57 11 0.57 12 -0.29 13 -0.29 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.63 21 0.28 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.24 6 0.06 7 0.06 8 0.14 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 21 22 23 hydrophobe 5 5 6 7 10 11 rings 6 14 15 16 17 18 19 rings 6 6 7 8 9 12 13 rings 23 2 0 2 0 0 0 0 1 3