25245808 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 58 8 8 8 8 8 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 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 24 24 24 6 48 7 54 16 58 25 25 7 8 26 15 27 12 28 29 10 11 30 31 13 32 33 14 34 35 14 36 19 37 38 39 17 40 17 18 41 42 21 43 44 45 46 47 22 23 49 50 23 51 24 52 53 55 25 56 57 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 15 27 3 1 16 3 17 18 41 3 1 12 8 36 14 11 39 1 1 15 7 40 17 42 16 2 1 21 18 51 23 20 55 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 58 3.783 2.3239 4.3105 -5.032 -4.388 2.707 3.2886 1.8149 -2.311 -3.3211 -1.3685 0.9182 -4.2199 -0.4236 3.7291 3.7439 3.238 2.6309 -5.2012 -0.3039 2.0359 -1.7096 0.7277 -2.7698 -4.203 2.1377 4.1562 2.4344 1.2217 -1.7159 -2.8539 -3.936 -2.7842 -1.9657 -0.839 1.4265 -3.6074 -4.7761 -0.8971 4.5374 4.5479 2.4319 1.8867 3.0537 -5.8522 -4.6743 -5.8334 3.4044 -0.0823 -0.2837 2.71 -1.9589 -1.7333 2.7931 0.3992 -2.7868 -2.4921 4.6618 -3.209 -1.4531 2.964 2.1021 1.5358 -2.5894 -1.639 -1.8463 -2.5789 -1.6306 -1.8682 -2.7953 -2.3728 -2.8075 -0.2658 2.2401 0.9191 3.09 -1.4269 2.5079 2.4508 2.137 2.1922 2.3763 1.9675 -3.3809 -2.1305 -1.3256 -1.09 -3.0689 -3.3735 -1.1621 -0.8282 -1.3686 -1.077 -3.5523 -2.8597 -3.161 -3.5738 -0.2669 2.0852 0.9659 3.3352 4.0586 -0.9475 -0.6432 -1.975 -3.8894 1.943 3.578 2.1964 2.722 1.084 -1.1243 1.7255 3.4422 1.8279 3.7997 -0.6929 2.1208 1.6111 0.7511 -1.3654 0.0149 1.0828 -0.9987 -0.1069 0.5458 -1.0831 -1.7476 1.5349 -1.7753 0.6381 0.5173 1.0329 -0.1108 2.2078 -0.4284 -1.3322 -0.9104 -1.4722 0.1612 -0.1946 0.5188 1.5414 -1.7395 -0.4792 0.6744 -0.6347 -0.2313 1.0657 -1.856 -0.5464 -2.3426 2.3027 1.0145 -2.3873 -0.0916 -0.2132 1.7601 0.6555 -0.409 1.4697 2.7615 2.9132 -1.2744 0.485 -0.1908 -2.146 -1.8052 -1.2129 2.9071 -2.3978 0.4208 1.0703 1.2591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181387000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.8129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18060410339906604950 11756154 5 17687456867939277786 12100795 323 18342170068421622887 12422481 6 18264227901769937337 12788726 201 17545599419490069244 13402501 40 17981321184124806454 13965767 371 18128262383419484942 14251764 38 18341889654718396815 14840074 17 18122634017724827153 15264996 154 17970933251521586255 15420108 30 17842863250321648775 20621476 7 18267025140106187919 21421861 104 18044113438736235537 373842 8 18408886265637868815 445580 8 18123757718450216970 5081480 168 17201386012866182678 5282274 181 18339917122046933164 57091435 65 18337965604602709350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 10.08 5.49 1.91 7.64 0.12 -0.28 1.82 -5.86 -1.15 1.26 0.34 -0.8 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 2 100 17 44 9 16 99 56 66 34 77 75 33 65 63 58 53 72 69 29 50 40 26 74 80 76 27 18 78 42 64 91 90 60 52 31 102 12 94 23 89 38 95 21 87 67 98 41 96 70 22 54 88 55 57 19 32 92 81 68 71 39 59 15 24 35 45 6 61 84 28 62 47 97 46 103 36 13 49 37 83 7 25 73 93 101 48 43 10 5 11 4 86 79 8 1 30 85 14 82 51 20 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 -0.11 25 0.91 3 -0.68 36 0.15 39 0.15 4 -0.9 40 0.15 42 0.15 48 0.4 5 -0.9 51 0.15 54 0.4 55 0.15 58 0.4 6 0.28 7 0.42 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe 25 3 0 3 3 3 0 0 1 1