45923777 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 16 8 8 8 8 7 7 7 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 4 4 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 24 2 3 6 9 20 24 15 10 25 8 15 33 23 11 12 15 26 27 13 28 14 29 16 30 16 31 32 18 19 23 21 34 22 35 21 22 36 37 38 39 40 41 2 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 -1 7 23 38 17 2 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 -4.4016 -4.1762 -5.223 8.1007 -0.2758 -2.9008 0.4036 1.7157 -5.114 -1.9378 -5.8962 -4.8943 -6.4587 -5.4569 -0.5355 -6.239 3.9742 4.7917 4.5434 6.7475 6.1783 5.93 2.5092 8.6155 -2.8446 -2.0305 -2.1136 -6.0744 -4.2861 -7.0662 -5.2852 -6.6764 0.149 4.3624 3.9301 6.8102 6.3056 2.1248 8.3633 8.3027 9.7071 -1.5366 -1.5572 -2.5563 0.2637 -2.0327 -1.4587 0.0704 -0.2237 0.0265 -0.3982 0.1524 1.1338 1.3859 2.3671 -0.9005 2.4931 0.622 1.6988 -0.5753 0.3811 1.5783 -0.6957 0.75 -0.9883 -1.8302 -0.0999 0.4669 -0.6947 1.0593 1.4847 3.2297 3.4536 0.997 2.6378 -1.4296 2.4205 -1.6533 1.7264 -1.7996 -1.2056 -0.9044 0.5022 1.9349 -0.1216 -0.0939 -0.5951 -0.3014 0.1074 -0.0392 0.0852 0.03 -1.0628 0.9042 -1.3918 0.5756 -0.1954 -0.5725 0.1754 0.5189 -0.2584 -0.0056 0.4284 -0.3491 0.2697 -0.5449 -1.2581 1.0787 -0.6171 -1.719 1.8012 -2.2866 1.2128 -0.8288 0.436 0.8584 -0.5324 0.6972 -0.6934 0.6198 0.1464 -1.5719 -0.5544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BCBDC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411981351872811953 10577160 183 17274815814426781942 10666366 153 18059864935732779188 10670039 82 18130503046657616601 10674148 151 18187080664428376658 11315181 36 18408604782060628533 11408170 132 18409455800367629388 12091667 2 18408887364743561587 125118 31 18334858355522290676 13885169 127 18410292510507140830 14251752 14 18344144795868971440 14856354 85 16298391288065626203 14933364 13 18410012156553895656 15142383 8 18409727349320866724 15183329 4 18341610399981354528 15461852 350 18131066069704031727 15778101 99 18410012126847723305 16120349 189 17460296778298912493 17093844 174 18334856138748784787 17780758 139 12468354631812772229 17844677 252 18337115682283093849 195137 175 18187653518123234436 20281389 69 18271807972943004136 21054139 6 12175620676533132429 21150785 3 14117794730587226856 21315763 28 18341894142642898358 220451 1 15936403460029821730 23081809 10 17822009847910590910 2838139 119 18201717349578619417 28498 318 18271808995994481622 4073 2 18187087303920795706 4144715 1 18042975465544643944 444735 82 18265051513532106812 4938544 92 16732697234755099253 531348 171 18131628989672342199 59682541 35 8286191735633381782 6009941 240 18114185232874700745 9953998 17 8718830907914594679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.34 26.08 2.29 0.99 29.29 0.11 0.11 6.29 -3.34 -3.91 0.14 -1.51 -0.01 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 79 109 54 74 97 103 32 34 22 28 50 113 99 8 108 56 114 90 98 49 33 5 91 47 16 100 31 52 64 59 67 12 77 89 53 57 82 92 104 51 30 83 93 73 94 115 78 44 80 95 19 112 2 84 10 45 24 40 110 88 17 26 85 20 43 6 36 9 48 68 75 27 60 96 107 62 55 41 58 46 105 39 102 23 69 71 11 35 61 111 65 4 7 87 81 3 66 25 86 76 63 106 29 72 13 42 101 37 18 21 70 14 38 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.42 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 0.08 21 -0.15 22 -0.15 23 0.3 24 0.28 25 0.42 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 4 -0.36 5 -0.57 6 -0.91 7 -0.37 8 -0.51 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 17 18 19 20 21 22 rings 6 9 11 12 13 14 16 rings 24 0 0 0 1 1 0 0 1 2