60193987 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 64 65 66 67 68 69 70 71 72 73 9 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 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 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 18 19 19 19 20 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 32 33 33 34 34 35 35 36 37 37 37 32 22 66 21 31 37 9 13 19 15 16 21 14 20 49 9 10 11 12 38 39 16 42 43 15 40 41 14 17 14 22 44 45 46 47 48 20 25 21 23 24 50 29 51 52 28 53 54 26 55 56 27 57 58 30 59 27 61 62 60 63 31 64 32 33 31 65 34 35 67 36 68 36 69 70 71 72 73 1 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 1 2 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 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 5 22 14 44 2 1 2 5 10 1 2 3 4 5 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ncbi.nlm.nih.gov 2012.11.26 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18412543211432054417 10190108 129 17403180790804401551 10290309 65 17470190492688479724 10670039 82 17400658022031058302 1100329 8 18122911923394466977 11135926 11 18123176060468665167 11488393 25 18269568289158487267 11578080 2 17750771347481374797 11763715 3 17977971006971949438 11963148 33 18053094318374319687 12156800 1 15792834634817972260 12788726 201 17540824889272708266 13540713 5 18201171996485888673 140371 6 17842284657400781857 14068700 675 18339082583836286062 14784336 7 18115866300714050530 15264996 44 18343309188934050958 15320294 125 17754429547627764552 15324884 4 17770184242390759115 15351339 4 18335428963544162840 15444296 9 17824242990159645693 15815584 197 18049744084684254215 15876981 60 18048613533918486118 15927050 60 17981321514838015623 17686467 74 18270391686947219922 18681886 176 18340765953904440498 20028762 73 17477765049440166823 20101258 96 18263940847050330411 20771845 171 17969784270523071013 20775438 99 18196360648902901367 21344244 246 18338237171316532802 21583282 1 18197493137483742239 21703447 108 18410567396793178994 21792938 131 18340767134834921392 22311459 1 18122342652240592273 22899556 105 18340504342734158438 22956985 138 18335408050704983354 23559900 14 18341321224228697395 255183 451 18343585122585720271 3298306 158 18051979413503704304 4017518 198 18053391187294040964 4280585 95 18266171738805235586 5171179 24 18411416172614989072 59755656 215 18195244645048373885 6057620 51 18263090916848935198 6608658 132 17974587792761196958 6669772 16 18195808694138727182 6700243 42 17556604053573502862 70251023 43 18409449176862985203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.62 14.11 7.52 1.28 13.71 3.02 0.1 -14.66 3.81 -10.8 0.91 -1.26 0.13 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1576.897 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 74 46 47 4 7 50 64 66 71 1 114 38 27 20 59 41 117 49 40 67 110 100 39 60 80 83 69 18 113 54 92 88 106 9 109 108 101 105 28 5 42 99 10 68 19 33 82 57 8 115 23 76 63 85 14 31 96 103 53 111 87 3 11 107 98 94 45 56 84 37 90 112 119 30 48 86 95 78 79 97 12 36 52 51 70 73 58 22 44 43 75 91 35 116 17 118 89 65 102 24 13 29 62 21 55 26 16 61 72 25 15 77 6 104 81 34 93 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.06 19 0.41 2 -0.68 20 -0.15 21 0.57 22 0.28 25 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 49 0.27 5 -0.81 59 0.15 6 -0.66 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 18 23 24 26 27 rings 5 7 12 14 17 20 rings 6 17 20 25 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 37 1 1 0 0 0 0 0 1 1