54723757 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 53 54 55 56 57 8 8 8 8 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 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 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 12 14 15 16 34 3 1 13 14 17 18 35 3 1 14 1 12 13 36 3 1 15 2 12 19 20 1 1 16 10 22 12 37 2 1 17 3 13 21 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.2354 2.452 -1.8896 -0.0639 1.3137 -2.042 3.5419 -3.7173 3.7076 3.2031 1.4043 1.6459 -0.8918 0.3852 1.5045 2.9583 -2.2101 -1.0206 0.1215 1.7802 -3.025 3.0042 -1.9662 2.4298 -3.1111 -2.9342 -3.9367 3.1672 4.4891 -3.7524 2.5965 -4.7353 -4.644 1.7521 -0.6884 0.523 3.7891 -2.5954 -4.0162 -3.419 -0.4876 2.4106 -1.4703 -4.0433 3.8872 2.178 3.4102 4.3769 5.2382 4.9429 1.5425 -1.3561 -5.4325 -5.2744 0.5028 1.3858 -4.3557 0.7373 -0.22 3.0278 -0.7725 -2.5911 -2.0725 -0.0438 -2.7143 -3.0344 2.3183 -3.1725 1.1507 1.5017 1.5509 -0.1907 1.1059 2.0159 0.105 -0.3159 -1.4237 0.915 -0.0931 -0.7784 -1.3906 2.6696 -0.4186 1.2301 3.4981 2.2312 -1.3973 -2.6058 0.2451 -1.0674 1.9169 2.1698 2.5744 0.9634 3.5053 3.0955 1.957 1.1093 -1.0939 3.7671 2.2539 3.4276 3.7023 4.3986 1.906 1.6226 3.2262 -3.3441 -2.2056 0.5055 -1.8237 -2.7802 -4.0156 -3.2203 1.1913 -2.6455 0.7792 -3.3529 -1.3153 -1.4865 2.0465 0.2668 1.5601 0.7856 1.646 -0.8019 -0.8388 0.0346 -1.5741 0.0065 -0.1799 -1.3765 -2.2284 -0.7312 0.4918 0.9399 -1.0172 0.4513 -1.2489 0.0374 1.5176 -0.0784 1.4774 0.629 1.2687 2.0954 1.6503 -1.584 -1.6896 0.3954 -0.7018 -1.7365 -0.799 -2.0218 1.7237 -3.0711 0.3066 1.868 -0.9024 -0.4953 0.4994 2.5161 0.9568 1.5842 -0.7461 -2.1614 2.8862 2.111 1.3918 2.2103 0.7978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034304AD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.2961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15911939420305415294 10498660 4 11167355307180814667 10863032 1 18335129852408556500 11421498 54 17316237771703649381 11578080 2 17749661887976345764 11991303 11 12979009780392260718 12363563 72 14923936864530857333 12403259 327 17975409109991316117 12422481 6 17984672599463186882 12553582 1 18115606962050601255 12633257 1 18200601285167646259 12930653 34 18334563664150150520 13140716 1 18130234782709761493 13224815 77 18409730685729831425 13583140 156 18335693906158322229 13726171 33 17838657428887017292 14223421 5 18410857646414403541 14341114 328 18194968662717740968 14787075 74 17690832780467165526 14955137 171 18130509609768077210 16945 1 18200312108850512813 17349148 13 16950568834351631032 17809404 112 17095509726117551659 17974551 9 17753338569181587969 1813 80 16588314873426786751 18981168 100 15697991959505543582 20691752 17 18190195640345384047 20775530 9 17243013445384087195 21033648 29 16913961483857992050 21421861 104 18336278876577362235 21756936 100 16414916473636121192 23419403 2 13789024900783653661 23559900 14 17985851258194099821 25222932 49 18122914389396667755 3797600 57 18059579156196868584 392239 28 18263638640192752346 469060 322 18048857874112342457 6287921 2 18187086139520545122 7097593 13 18264205816177591274 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 8.25 3.64 2.36 3.47 0.21 -1.04 -0.5 5.59 -1.96 0.98 -0.3 0.66 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1367 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 12 13 8 9 5 11 3 6 10 7 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 3 3 0 0 0 0 1 168