54783250 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 45 46 47 48 49 50 51 52 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 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 20 21 21 22 22 23 23 24 26 26 27 27 28 29 29 29 30 30 30 8 10 18 29 19 30 15 25 7 15 42 20 43 9 13 14 15 11 31 32 21 22 16 17 20 23 33 24 34 18 35 19 36 25 25 37 26 38 27 39 24 41 40 28 44 28 45 46 47 48 49 50 51 52 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -3.2725 5.1326 4.6154 -2.0422 6.167 -1.4815 -0.1359 -4.1946 -3.8002 -3.364 -1.9967 2.1275 -5.5485 -4.7595 -2.3629 2.9842 2.7219 4.3185 4.0493 0.7945 -1.1769 -1.5457 -6.5081 -6.1135 4.9492 0.0942 -0.2748 0.5451 5.3428 4.7353 -3.7766 -4.0419 -5.8712 -4.4725 2.5262 2.0972 0.3572 -1.5155 -2.1741 -6.8606 -7.5621 -1.7417 0.1251 0.734 0.0773 1.5359 4.4032 5.8232 6.0104 5.3688 3.7531 5.2087 -0.7958 -1.6443 3.118 2.6795 0.8492 1.0926 1.3521 0.188 1.4773 -1.947 -2.5426 0.5034 -0.1089 2.4695 1.815 -0.6471 1.7772 -0.5559 1.9117 0.3895 -2.1275 -3.5117 0.8833 2.1726 0.7438 -2.6814 -4.0657 -3.6507 -2.3722 3.2283 -1.6921 -2.6757 -1.1061 3.4813 -1.5922 2.6448 -0.5658 -1.3698 -3.8414 2.9455 0.6528 0.4047 2.3009 -2.3559 -4.819 -4.0798 -2.7842 -1.7533 -3.2097 2.4343 3.2139 4.1881 0.5765 0.9062 -0.2893 -0.965 0.1943 0.6269 0.4934 0.378 0.0205 -0.2602 -0.4253 0.5574 0.5344 -0.1807 -0.1531 0.7959 0.1869 0.681 0.0617 0.6783 -1.4747 0.4708 0.3332 -0.0243 0.3032 -1.6279 0.3175 -0.7318 -0.2888 -1.6948 -1.2459 0.2007 0.8209 -0.4548 1.0735 0.0056 0.9571 -2.1763 1.2939 -0.1794 0.4571 1.3255 0.2585 -2.4429 1.0161 -0.8496 -0.6737 -1.0547 -0.0649 -2.1056 -2.1801 -1.9222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0343ED1200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 52.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17258776452048599858 11524674 6 17846775213259480021 11756154 67 17980202981691590206 12107183 9 18337100173510233546 13402501 40 18341331072562378571 13726171 33 18054812811982595112 14117953 113 18268427940997296788 14251757 5 18197503028566635792 14790565 3 18410576197487389809 14840074 17 17968380138566965541 15001296 14 18261387879819220290 16112460 7 18272380749702510304 19309040 13 17025746877239718684 21133410 171 16974145757573104750 21475661 188 18340488867756377118 23559900 14 18411974737296207000 249057 3 18410855443860902688 27425 322 17748829656399850393 3004659 81 18409448051454823128 3298306 158 18270956839490025429 338550 245 18410011035831266574 340366 18 18335983087007546668 3411729 13 18200035011378970913 4073 2 17822017557487787728 4093350 32 16557908888989277207 469060 322 13696421282818836595 5265222 85 18340492278086581652 59755656 215 18269554927641732175 6437827 68 18412825785292405010 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.08 14.68 4.97 1.08 0.38 3.11 0.37 -10.06 -1.26 1.05 1.46 0.55 0.14 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1239.874 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 62 46 13 67 68 37 33 44 66 58 25 48 32 63 16 38 43 31 65 56 23 30 35 60 41 29 21 36 55 6 51 61 54 19 57 11 53 40 7 45 50 15 59 26 8 24 47 34 10 17 39 64 18 4 28 22 9 52 27 12 20 14 3 42 49 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.36 10 0.42 11 -0.14 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.41 7 -0.52 8 0.08 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 11 21 22 26 27 28 rings 6 12 16 17 18 19 25 rings 6 8 9 13 14 23 24 rings 30 0 0 0 0 0 0 0 1 8