51900059 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 16 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 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 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 17 19 19 19 20 21 21 23 23 23 24 24 24 25 26 27 27 27 28 28 29 29 30 14 15 18 24 21 22 18 20 22 26 30 25 15 20 39 19 25 46 12 13 14 15 18 16 31 32 17 33 34 35 36 37 38 22 23 40 21 41 42 43 44 45 27 47 48 26 28 49 50 51 29 52 30 53 54 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 1 19 10 22 23 40 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 -2.6276 -1.1577 2.3267 -2.3498 -0.2022 4.1127 1.9414 2.6009 -0.4854 3.4896 -3.8046 -2.5271 -4.8184 -3.9901 -1.7848 -5.5525 -5.1668 -2.0331 4.335 0.1912 1.565 3.5963 5.567 -0.5971 2.6811 1.8487 0.3337 0.9519 0.4618 1.0943 -5.565 -4.3593 -4.866 -6.3026 -6.0651 -5.2828 -5.0924 -6.0804 -0.0109 4.6375 2.0605 1.4581 5.2936 6.1185 6.2448 3.439 -1.4038 -0.0414 0.7843 1.1317 -0.2071 0.6803 -0.2625 1.0532 1.9838 0.0015 1.7022 -1.8652 3.4271 2.6817 -2.3298 -1.43 1.6516 -0.5719 0.0292 0.1527 -0.9858 0.9633 1.1769 -0.6269 1.1693 -0.6752 0.4192 2.7012 2.9007 1.7269 0.6592 -0.7163 -1.4263 -2.3742 0.2018 -3.3408 -3.9278 -3.2783 -1.1013 -1.9753 -0.5598 -1.3899 0.3365 0.3239 2.0797 1.2511 1.147 0.042 3.7349 3.1238 1.0625 -0.2729 1.377 -0.6027 -1.0587 -1.5825 -0.3167 0.5702 1.0806 -3.5928 -4.724 -3.368 1.5688 -2.1152 0.2042 -1.4881 1.534 -0.8613 1.9711 -1.3942 0.0178 0.5688 0.3882 -0.2305 0.0071 1.3834 0.3155 -1.2854 2.2575 -1.3026 -0.0463 0.626 0.0239 -0.2896 0.8125 -3.2198 -0.1686 0.6161 -3.9831 0.2244 1.4153 2.4499 0.8024 -0.0915 -2.1353 -1.5163 -1.1906 2.944 2.8618 1.6589 -0.7272 -1.0304 0.5326 -1.0437 1.7944 0.976 0.3383 1.5835 -3.877 -2.8449 -4.8338 -3.3295 -4.3494 -0.7908 1.5081 3.5255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18043819894780208004 10119406 146 18409737228215470798 11578080 2 17895750674202777885 12107698 1 18128826244164429622 12156800 1 17180018331382539534 12633257 1 18188761864340125010 13583140 156 18189623748386428173 14341114 328 18413670227244157070 14787075 74 18338797939310672767 15403338 16 18410566259148981175 17138139 8 17911503608953093887 19319366 153 18412826871860894704 20511986 3 18131056139529217825 20764821 26 18189907580793639946 21315764 371 18261121802411509607 21421861 104 18193004720286532248 23598288 3 17984405357011159592 35225 105 17472457659277789679 392239 28 18336274547335321755 463206 1 18340770450270164017 469060 322 17095798944477542127 9981440 41 16332417032117104088 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.19 9.58 4.23 2.79 2.97 1.66 -2.62 -2.42 2.22 -3.07 2.66 1.15 0.83 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.562 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 24 36 4 38 72 64 59 63 20 67 22 17 28 11 40 68 7 12 69 71 23 53 57 60 65 41 50 33 42 39 30 8 66 61 62 46 6 56 70 58 18 5 48 51 35 3 15 45 37 13 32 44 54 52 25 49 2 29 47 31 55 34 19 16 26 21 14 27 9 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 11 -0.18 12 -0.09 13 0.18 14 -0.14 15 0.1 17 0.18 18 0.81 19 0.36 2 -0.43 20 0.57 21 0.34 22 0.66 24 0.28 25 0.71 26 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 39 0.37 4 -0.57 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 16 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 14 15 rings 5 7 26 28 29 30 rings 30 1 1 0 0 0 0 0 1 14