4704831 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 35 17 16 8 8 8 8 7 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 2 3 3 3 3 4 4 5 5 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 29 32 6 7 19 21 15 16 18 20 11 12 13 17 18 47 19 20 14 33 34 15 35 36 16 37 38 17 39 40 41 42 43 44 45 46 19 22 23 24 25 26 27 48 28 49 30 50 31 51 29 52 29 53 32 54 32 55 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 -5.8854 6.3714 -2.6253 3.1962 0.9683 -3.0377 -2.7477 0.9483 -0.7231 -0.1084 -0.377 0.8952 1.9069 -0.3262 2.291 3.2788 0.1544 -0.3292 -0.9839 1.0239 -3.5239 2.3146 -3.6889 -4.0398 3.402 2.4904 -4.3963 -4.7473 -4.9255 4.655 3.7434 4.8257 -0.7547 -1.0952 0.2268 0.5112 1.5688 2.0485 0.2662 -1.3482 2.6725 2.2633 3.9789 3.6949 1.2018 0.1335 -1.6905 -3.2774 -3.9046 3.3096 1.6614 -4.5247 -5.1517 5.4894 3.8618 0.5551 -2.9354 -1.6425 3.5289 -0.2087 -0.8833 -3.0981 2.9846 1.0063 -2.0861 3.2978 2.7878 4.0488 3.3994 2.474 3.7062 2.1065 -0.1209 -1.2476 -1.4209 -1.0359 -1.7866 -1.858 0.2459 -0.9214 -3.0097 -1.3806 0.7231 -0.0901 -1.2764 -3.3645 -2.4979 4.2435 2.5224 1.9548 3.6906 5.0096 4.1641 4.2507 3.6053 1.5267 2.3858 4.5257 2.8006 1.9062 2.2448 1.1012 -2.8618 0.8955 0.0397 -3.7014 -2.0263 1.7317 -0.5907 -4.3195 -3.5894 -1.4659 1.493 -1.7277 1.2835 2.6692 1.4635 -0.0686 2.3207 0.6271 0.4614 -1.5238 0.2609 1.9871 -2.0549 -0.313 2.6425 1.6602 1.2682 0.667 0.0914 0.1528 -1.0072 0.1277 0.3025 -0.5008 -2.1105 -0.9756 -2.0948 -0.1974 -1.0005 -0.8488 0.051 0.1683 -1.7701 -2.0164 -0.1485 1.3385 2.3364 2.3344 -1.6558 -3.1457 -0.1216 0.1455 2.391 3.7301 2.6199 -1.0418 0.9868 0.8025 -0.6312 -2.9755 -0.9479 -0.0729 -1.5061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047CA3F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 18058714807636428997 11445158 3 18195554647414590803 11513181 2 18059587849537567476 11763715 3 17275395291361350874 12147406 95 15046632660228940271 12156800 1 17244667158623005200 12160290 23 17692249638438308786 12166972 35 17988910185595380479 12788726 201 17973438802455809170 13642711 20 17910415092362097614 13761468 95 17325210628225597486 140371 6 18267043711882743570 14068700 675 18129938975775142134 14251757 17 17894633690183629013 14508225 48 18341052904826420050 15210252 30 18117547449428101617 15444296 7 18054243042032739753 23559900 14 18411704309434220162 24941158 1 17553997308740322741 25019877 29 16764809342810737073 26353 1 18340199683449669027 3298306 158 17976825603290970072 4066623 53 17762020313057875631 44802255 64 17178574750336917524 4616759 239 8857242808739576222 46194498 28 18263357148369033719 5081480 168 18187365411474133253 5104073 3 10955182643549796470 6669772 16 17125909208016897072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.79 11.43 5.61 2.91 1.91 5.42 0.37 -9.55 11.14 -6.9 0.58 3.62 0.75 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1320.095 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 47 29 111 24 95 86 53 44 57 107 102 72 110 60 93 8 40 103 75 34 83 105 52 45 38 42 9 10 49 13 114 35 97 69 112 84 39 115 87 68 56 37 76 74 32 59 14 77 25 67 73 31 113 1 54 58 22 48 23 109 4 88 63 71 79 21 64 5 3 20 27 81 51 65 26 98 36 66 15 41 62 43 30 46 101 11 80 7 16 78 18 82 108 70 106 90 28 61 55 19 94 91 99 6 100 12 33 17 104 50 96 92 89 85 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.11 10 -0.57 11 0.27 12 0.27 13 0.27 15 0.28 16 0.28 17 0.37 18 0.22 19 0.16 2 -0.18 20 0.43 21 -0.01 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 1.37 30 -0.15 31 -0.15 32 0.18 4 -0.56 47 0.4 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.65 7 -0.65 8 -0.81 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 1 9 donor 5 5 10 18 19 20 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 6 4 8 12 13 15 16 rings 32 0 0 0 0 0 0 0 1 1