70096620 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 10 11 14 19 16 33 20 21 37 21 8 9 10 22 9 23 24 25 26 27 28 12 13 14 16 15 29 17 17 30 18 31 20 32 34 35 36 21 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 16 3 12 18 20 32 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 -0.635 -2.0042 0.1862 2.906 4.7765 3.2945 0.4317 0.499 1.1353 -0.8705 -1.5849 -1.2796 -2.8832 -2.2724 -3.876 0.0788 -3.5707 1.1407 -1.5841 2.5371 3.5746 1.0376 -0.3971 1.1535 2.2168 0.6647 -1.3956 -1.506 -3.1353 -4.8864 -4.3498 0.9795 1.1193 -2.3828 -0.6788 -1.3641 5.4863 -1.5967 2.5866 0.8196 1.174 1.2961 0.9412 -3.5657 -4.5847 -3.2383 -2.9087 -0.6535 0.5018 -0.8624 1.4482 0.0839 0.7206 1.2392 0.7961 3.724 1.0123 1.0665 -3.7281 -4.8006 -5.4361 -3.1836 -2.5485 -3.4898 -2.8722 -1.7527 -0.0779 1.9714 0.7087 0.9535 4.0526 3.505 4.5336 1.3525 0.9134 -1.0239 -1.9334 -1.3183 0.3649 2.0848 0.1032 -0.9964 -1.1811 0.408 0.6511 -0.0686 1.1168 -0.3226 0.8625 -0.5548 0.1431 0.282 -0.2738 -0.1675 0.9104 0.9858 -1.5649 -0.8546 -1.1627 -1.8709 1.1746 -0.4871 1.6863 1.2265 -0.0511 1.3529 -2.167 0.3987 0.3005 -0.9751 1.0397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042D96EC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.667 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 17187280712868849562 12553582 1 17256817114149509490 12839892 36 18410848889187493099 13004483 165 17406257215474177370 13027679 85 17183917860992292573 14178342 30 18197523868418038211 14863182 85 18263384593362841039 15042514 8 18189903199805892715 19049666 15 18122913018679309293 20028762 73 18056208114367291439 20510252 161 18410576175680523481 20642791 239 16964110119301889558 22182313 1 17751648641917606685 23402539 116 18340199808478597741 23419403 2 17754725036048456007 23559900 14 18263936436003158684 23598288 3 17826241975286914538 23728640 28 18193838369265225890 257057 1 17116067552366650011 2748010 2 17898297100166786837 3298306 158 18268714909669916622 350125 39 17397847682847451637 352729 6 18261120707162804269 465052 167 17389404906724800491 4663303 62 18195528078245217931 495365 180 18198889332256271168 5265222 85 18338814398521870942 532947 4 18053095130222968878 59755656 215 18191023404770463589 7364860 26 18124317108107916987 81228 2 17838603818877848878 84936 31 17842819045663572242 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.95 6 4.96 1.36 1.45 5.31 0 -4.57 -1.73 2.23 1.3 0.61 -0.15 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 833.034 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 81 49 51 39 93 4 87 66 21 65 44 73 86 74 7 68 26 78 40 75 52 63 77 70 20 67 19 62 16 17 50 53 61 45 69 6 85 8 10 89 38 42 25 24 83 43 30 34 64 23 3 71 55 90 48 76 59 47 58 14 60 29 22 31 15 11 88 35 56 2 28 46 92 79 37 84 13 33 18 82 57 27 5 91 32 9 80 94 54 72 41 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.36 10 0.38 11 0.08 12 0.03 13 -0.15 14 0.08 15 -0.15 16 0.05 17 -0.15 18 -0.14 19 0.28 2 -0.36 20 0.56 21 0.72 22 0.1 23 0.1 24 0.1 25 0.1 26 0.1 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 37 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.19 8 -0.2 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 21 anion 6 11 12 13 14 15 17 rings 21 0 0 0 1 0 1 0 1 3