5212 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 59 60 61 62 63 16 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 22 22 23 24 25 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 2 3 6 16 23 32 28 12 13 14 15 17 21 22 48 10 26 30 25 21 28 14 34 35 15 36 37 38 39 40 41 18 20 42 43 44 19 45 21 23 24 46 25 26 24 47 27 28 29 49 50 31 51 52 53 54 55 56 57 58 33 59 60 61 62 63 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 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 59 60 61 62 63 3.8681 4.6003 3.5044 -1.0488 -1.6048 4.6827 5.4436 -2.3197 -4.347 -5.3555 -0.7837 5.2382 3.9656 6.1599 4.9117 2.3938 6.3212 1.3001 0.1353 2.3545 -1.0455 -3.3406 0.0801 1.1897 -4.7258 -3.1106 -5.5053 -1.803 -5.7791 -4.6595 -6.6171 -1.304 -2.7994 4.4309 5.8217 3.6253 3.0996 7.0329 6.5265 4.3547 5.7289 5.7742 7.1896 6.6824 1.3456 3.2102 1.203 -2.4472 -6.4625 -4.9774 -4.829 -6.2989 -4.2063 -4.2568 -5.7439 -7.5914 -6.1121 -6.7872 -0.8298 -0.9322 -3.2923 -3.2286 -3.0306 0.4497 1.6168 -0.5993 2.3312 -3.7609 -0.2473 -1.1065 0.2565 -2.5292 -1.6294 -1.6069 0.72 -1.3653 -0.016 -2.0611 1.0072 -1.785 0.1598 0.6006 2.2832 -0.3193 -0.6112 1.8825 2.7238 -0.4485 -1.9576 0.7998 -2.5524 1.3683 -3.9372 2.6363 3.7331 3.9644 1.2048 1.4908 -2.0967 -0.9917 -0.404 0.7048 -2.8536 -2.5404 -2.569 -2.242 -1.0811 -0.8341 2.9501 3.7172 1.2613 0.6301 1.5552 1.5769 0.6166 -4.3492 -4.4222 -4.0708 2.447 3.4207 3.0108 4.2207 4.1804 3.4806 3.5313 5.0331 1.8881 2.3314 2.8165 -0.7733 0.1595 0.5528 -2.0838 0.2968 0.1247 0.1251 0.2709 -0.4358 -0.1236 -1.4072 -1.101 1.0931 -3.0367 1.0204 0.3919 0.5548 0.3164 0.2318 -0.1555 -0.0738 0.1903 0.1867 0.2099 0.2026 -1.1964 0.0589 -1.1569 -0.7172 -0.7615 -0.9947 0.0777 0.6166 -0.6793 -0.8653 -2.1479 -1.6152 -0.5453 -3.572 -2.5485 -3.7948 1.4558 0.5995 -0.5122 0.3526 0.7202 0.8055 -1.7025 -1.8032 -0.8459 0.9514 0.0232 -0.6955 -0.5844 -2.1711 -1.5761 0.2133 0.0877 -1.6706 -0.7387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000145C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17629185294751941856 11200772 71 18041011626198178308 12107183 9 18189595191032430601 12128747 34 17131281159910707952 12422481 6 17775568662685789799 12788726 201 18187082845412296728 13402501 40 18202010915057229766 13533116 47 17203614821719970978 13583140 156 15481814865529548314 13782708 43 17775289360994471526 14251757 5 18261399961303695878 14790565 3 17977103457805721329 14910302 57 18342175553463962508 15052358 14 18411139095805894439 15183329 4 18410858732988258361 15328829 1 17168722841950661557 15420108 30 17046809302570748256 15475509 8 18339936934430285080 15510800 12 17558839386915052902 15629462 23 16915663558118285121 15664445 248 18262801903934958056 17492 89 17978230792268850043 17852330 162 18335154068805575270 1813 80 17749380524837231860 19958102 18 18341611456369404721 21279426 13 18343302552639917771 21307412 95 18200606803863427638 21641784 216 17458061560457203572 2215653 11 18060420200961325566 22182313 1 18201424866901201784 23522609 53 17095531647382678205 23559900 14 18273498995914100106 244849 19 17631999859423542920 437815 12 17989211421479053976 46194498 28 18343306998717377644 59755656 215 18339920403417680445 6823239 73 18342739637531577394 7237137 82 17894627037226806765 77296 10 16701722965144387511 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.61 15.95 4.48 1.81 2.63 0.01 0.11 3.54 7.07 -6.07 1.03 4.34 0.12 3.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 75 27 70 3 29 59 56 25 20 33 68 30 46 48 47 44 23 45 63 15 24 76 19 18 50 31 67 55 71 36 39 60 26 38 40 9 37 57 16 53 28 65 13 43 17 54 72 11 32 41 61 74 14 62 42 22 1 51 10 58 35 52 66 7 73 34 6 21 49 12 8 69 5 64 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.45 10 -0.71 11 -0.66 12 0.36 13 0.36 14 0.27 15 0.27 16 -0.01 17 0.27 18 -0.15 19 0.09 2 -0.65 20 -0.15 21 0.41 22 0.08 23 0.08 24 -0.15 25 0.11 26 -0.24 27 0.18 28 0.87 3 -0.65 30 0.26 32 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.57 6 -0.85 7 -0.81 8 -0.53 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 9 10 22 25 26 rings 6 16 18 19 20 23 24 rings 6 6 7 12 13 14 15 rings 6 8 11 21 22 26 28 rings 33 0 0 0 0 0 0 0 1 3