60301195 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 8 8 7 7 7 7 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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 25 13 21 11 8 17 18 9 11 27 8 20 24 25 10 11 14 10 12 15 26 13 28 16 20 29 19 30 19 31 34 35 36 32 33 37 38 39 22 23 24 40 25 41 42 43 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 -3.8933 2.0305 6.7932 0.7703 5.498 -7.4557 3.1737 5.536 -0.5271 4.4143 1.9371 -1.5747 -2.8717 3.0938 -0.7763 -3.1208 6.8714 8.0061 -2.0731 4.2746 -5.0735 -5.0414 -6.2952 -6.2493 -7.4471 4.4521 0.8524 -1.3892 2.1639 -0.0204 -4.1166 8.8981 7.9836 7.9087 6.4881 6.3368 8.1328 -2.2675 4.268 -4.1154 -6.3496 -6.2792 -8.4251 -0.5206 1.7479 0.2401 -0.0111 -1.7512 -0.6025 -0.2047 -0.4008 0.5019 0.4099 0.6169 -0.2753 0.2377 -1.5918 1.7924 1.5282 1.6828 -0.5446 2.3056 -2.313 -0.5477 -0.7026 -0.4202 -0.7234 -0.4536 1.4915 -0.9432 -1.2824 -2.1323 2.4557 1.9625 0.0823 -1.2204 2.0229 2.1439 2.079 -1.1404 3.3123 -3.397 -0.8266 -0.2979 -0.8469 -0.3581 -1.2083 0.7415 -0.1228 -0.1786 0.0597 0.9774 0.2013 0.0075 -0.2044 0.0735 0.2766 -0.6985 -0.725 0.2584 0.2632 -0.2574 -0.1817 -0.1898 0.2364 0.1842 -0.4841 0.8974 -1.1357 1.5757 -0.3663 0.0244 -0.575 -1.0648 0.3918 0.6588 -0.2877 -0.2935 -1.0518 -0.282 0.7356 -1.0524 0.7208 0.5952 0.2327 1.4483 -2.2118 2.6533 -0.8264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03981F8B0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17989207053191203014 10391435 84 18114743836342434635 10554248 39 8502652615078026826 10595046 47 18410855413680398856 10670039 82 8502384317088133327 11315181 36 12035737500312140085 11524674 6 15554443024508229773 12760667 363 18412261727791049313 13073987 5 18338795611733595936 13533116 47 18341609300543904458 13673619 4 18342455937203118640 13685833 64 18407760334932928130 14123256 10 18335420171403242630 14170010 4 18335136531810942316 14251764 18 17703790336159009823 14341114 176 18411700984580555686 14617045 38 18342738520402555118 14840074 17 18130782356970686687 15131766 46 13396905494051066474 15142383 8 11672064138896325418 15183329 4 18201997733353997075 15461852 350 14707216521816900690 15510794 2 17822008714466713731 15537594 2 18273208707712386798 15716309 27 18272089391974239919 17492 89 18052256198740793646 18006028 8 18342737425481066173 18335252 98 18333454239621681058 18608769 82 18334858367600006314 20157964 124 8358263652633127256 20281389 69 11167939160481563475 21049683 271 18410294748518372836 21150785 3 16226049993935641966 21267235 1 18343022177486025844 21403212 168 9943530691703529100 21521721 280 18271806878375112296 21623969 137 18409735049501422427 21859007 373 12103302472574632593 220451 1 17774999098625397542 23522609 53 17987541327472583521 23559900 14 18261106443423621897 3004659 81 17894908551005642717 335352 9 18342730833170224805 4093350 32 15482669126684017344 4325135 7 18409448090193729854 46194498 28 17530962501636223276 5104073 3 18271237201949063368 57724786 102 13973097918267143818 6691757 9 16415483779757201095 9862886 166 17603590750524529555 999808 66 18333739017971697923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.83 23.11 1.86 0.97 3.27 0.34 0.08 -6.53 0.54 1.65 0.23 -1.7 -0.13 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 10 3 91 85 80 57 79 1 54 83 69 63 76 4 48 41 34 61 40 95 32 75 11 2 67 92 27 59 60 18 97 88 51 64 36 73 77 46 8 28 96 70 87 26 15 12 90 42 71 62 7 66 13 65 17 47 53 6 38 35 19 50 20 9 78 72 43 94 84 39 16 89 86 30 25 49 68 29 14 24 21 93 58 22 5 74 55 52 81 45 44 33 56 31 23 37 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.17 10 -0.15 11 0.54 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 0.37 19 -0.15 2 -0.57 20 0.16 21 0.08 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.84 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 0.09 8 0.41 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 3 5 8 cation 6 5 7 8 10 14 20 rings 6 6 21 22 23 24 25 rings 6 9 12 13 15 16 19 rings 25 0 0 0 0 0 0 0 1 2