69494757 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 17 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 14 15 16 16 17 15 10 6 8 23 7 9 26 10 11 12 7 10 18 19 20 9 21 22 24 25 13 14 27 28 29 15 30 16 31 17 17 32 33 1 2 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 1 2 1 2 1 1 1 6 3 7 10 18 3 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 -5.298 0.7305 2.6325 4.5243 -0.2416 2.2005 3.151 4.0057 4.9621 0.8285 -1.6022 -0.0266 -2.6704 -1.8432 -3.9796 -3.1526 -4.2208 2.1883 3.1463 2.8258 4.0326 4.3348 2.0188 5.0496 5.9613 5.1454 -0.0112 -0.823 0.9044 -2.5002 -1.0507 -3.3415 -5.2358 -1.4353 1.5363 -0.1579 -0.005 -0.5326 -0.2562 0.4911 -0.6552 0.0815 0.3361 -0.045 -1.9548 -0.8783 1.2588 -0.408 1.7291 0.8957 -1.2997 1.5722 0.3584 -1.7341 -0.511 -0.6905 1.134 -0.3596 0.5504 -2.5105 -2.3408 -2.1417 -1.8892 1.9251 2.7398 1.2748 -0.5686 -0.5925 1.1346 -1.0688 -0.0329 -0.2621 -1.1994 1.2668 0.3275 -0.3249 0.0726 0.2757 -0.2596 0.5063 -0.1581 0.6076 0.2757 -0.5958 -1.0073 -2.2382 1.0684 2.3016 1.7478 0.6256 0.4119 -1.6561 -0.667 0.9204 0.8094 -0.622 0.8298 0.9576 0.3624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042467E500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.4053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335137588098090307 10912923 1 18259987067429378328 11132069 177 18339644447157466381 11287383 113 16702300178293951038 11401426 45 18411135827298845717 11471102 20 16660082209438015828 12236239 1 18186518800294630602 124424 183 16153427242552733117 12670546 56 17894627054601633524 12916748 109 18343023306592926378 13760787 5 17458630003388497932 13862211 1 18411132571888098383 14251718 22 18273216426058488252 14573314 32 17775571901296878260 14993402 34 18259988192773957438 15536298 74 18199752444631676406 17349148 13 18408322198423316343 17834072 33 18186521037645570214 17862501 102 18409161121669101755 19026448 4 16917350311743584613 200 152 18187641423368325127 20300324 65 18272937128698638493 20645477 56 16917056780967689032 20645477 70 16226316050154171578 21033648 29 16343410722449085299 21065201 7 18131073684222123894 21267235 1 18340775931212929263 22485316 2 13479133497172184160 22646028 1 18261108573510668021 2297311 6 17846227660658546685 23048698 100 17385723599459204362 23402539 116 18343014502284353709 23557571 272 17489596662211731073 23559900 14 17917718955253839276 26918003 58 15357698587224865824 2838139 119 17169253868382843477 3268164 11 18201430364200897549 34797466 226 17346048891051035188 4990 188 17918000442830725654 5104073 3 18411704326461056873 573450 72 18337104579724042737 69090 78 17203322329677255967 9981440 41 17180252621791449152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.91 10.82 1.54 1.01 1.35 0.01 -0.01 1.3 0.3 -1.64 -0.11 0.98 -0.01 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 678.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 26 23 100 33 34 78 7 30 3 129 39 109 102 10 111 12 130 6 17 89 122 64 75 65 121 123 27 97 28 70 115 37 83 19 20 31 96 56 55 124 113 11 40 131 45 61 44 9 16 43 4 57 5 29 116 2 127 8 14 92 105 24 66 120 32 71 62 114 99 15 95 110 84 51 108 87 119 117 13 25 85 68 104 52 73 47 125 18 48 22 46 74 88 76 63 36 107 41 80 103 69 50 91 82 98 21 38 128 86 35 49 101 126 93 53 90 112 118 94 60 72 58 81 77 54 106 42 79 59 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 0.57 11 0.12 12 0.3 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 2 -0.57 23 0.36 26 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.9 5 -0.48 6 0.33 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 11 13 14 15 16 17 rings 6 3 4 6 7 8 9 rings 17 1 0 1 0 0 0 0 1 1