6306829 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 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 25 25 26 28 28 28 6 9 12 27 27 7 9 29 7 16 17 11 14 15 10 11 29 30 19 20 21 22 27 19 31 20 32 25 33 26 34 23 24 28 35 36 23 37 24 38 39 40 26 41 42 43 44 45 1 1 1 1 2 1 2 3 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 10 9 29 11 30 8 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 42 43 44 45 5.0078 -3.5974 -3.5325 4.9809 1.5054 6.5299 6.3128 0.5371 4.2129 2.7999 2.0071 -2.2368 -5.6416 -0.1438 -0.1454 7.8229 7.4312 -8.3979 -1.5386 -1.5401 -6.3522 -6.2629 -7.7458 -7.6565 8.9123 8.7213 -4.1577 -9.888 2.0558 2.4598 0.3882 0.3855 7.9797 7.2934 -2.0753 -2.0778 -5.8557 -5.7081 -8.3126 -8.1533 9.9216 9.5806 -10.3037 -10.2398 -10.2853 -1.6363 0.9338 -1.3825 0.9286 -2.3901 -0.8301 0.5434 0.9849 -0.1304 -0.1241 1.0038 0.9504 -0.276 1.1103 0.8426 -1.374 1.4008 -0.158 1.0929 0.8252 -1.3498 0.8549 -1.2902 0.9146 -0.5035 0.8661 -0.3382 -0.0953 -1.3738 1.9876 1.2227 0.7452 -2.4423 2.4724 1.1916 0.7145 -2.2351 1.6967 -2.1328 1.8001 -0.904 1.5277 -0.6653 0.9363 -0.5044 -0.1686 0.1011 -0.1496 0.101 -0.2348 -0.0901 0.0551 0.1094 -0.0074 -0.0017 0.1127 0.104 -0.0355 -1.0925 1.3086 -0.1526 0.1407 -0.022 -1.0952 1.3058 0.4597 -0.5243 0.4665 -0.5173 -0.0656 0.0793 -0.0413 -0.0155 -0.1301 0.2106 -2.0336 2.2521 -0.2656 0.2539 -2.0349 2.2436 0.8456 -0.9274 0.8538 -0.9051 -0.1117 0.1453 0.8225 0.0934 -0.9497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00603C0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18049722919238055916 10165383 225 13326855530492654188 10299344 5 18202845456713082103 106641 1 15051730898152092093 10670039 82 12324231768504271439 10674148 151 17967249806680907377 11135926 11 18409438189914980415 11315181 36 18343023294436161377 11719270 70 18412543202188193322 12082328 90 18339921524383429125 12643181 29 17894633686574776243 12838862 33 18340752802434134679 13540713 4 15337176099550466777 13811026 1 18260270745967080434 13885169 127 18409729530705713485 14123256 10 18334294266774177706 14150022 121 14692301608110821131 14251764 18 16630528427230200673 14251764 46 18410855460133436553 150020 25 18334575741487066384 15183329 4 13045941309144008238 15510794 2 18335140917035614827 15840311 113 18040720299294373860 15849732 13 18334575754387805951 18335252 98 18413109446486558134 19841028 212 18188487969960450986 20105231 36 16845298224750458358 21150785 3 15357695292578598977 21267235 1 18413672408929359281 21792961 116 18130503037545266637 22224240 67 18407759240249128122 232437 2 18410856559729674775 23559900 14 18341043129676397233 23576562 1 14346657036822433183 249057 3 13551197700980001624 3004659 81 18187363242626385841 3092352 35 11891332058795385177 335352 9 18342173388779418103 4325135 7 18412263935024483398 439807 62 18272651247264876080 4625314 4 18334576862732272852 5219985 9 17060617798024857089 5283156 175 18411139134529217084 59520757 100 16443357519811397146 59682541 35 18201718479054525450 6081469 158 17458341918947859206 6126387 218 18411139113587208553 6691757 9 15841555215380038647 67123 10 18408885143923508237 9962374 69 17131540730654630005 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.96 31.97 1.67 0.86 10.27 0.55 0.07 4.09 -0.58 -0.92 -0.06 0.37 -0.18 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1269.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 70 7 37 41 65 89 91 59 71 31 14 53 75 77 72 55 82 35 63 83 51 78 56 57 87 43 67 3 73 68 17 4 76 48 80 47 79 24 64 34 92 22 10 9 69 38 42 90 39 32 84 74 25 5 46 66 58 88 26 44 85 33 30 36 23 12 19 50 86 49 54 16 28 45 2 27 18 52 62 11 61 15 8 81 60 29 13 40 21 6 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.11 11 -0.18 12 0.08 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 0.14 29 0.49 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.04 7 0.23 8 0.03 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 6 7 9 rings 6 13 18 21 22 23 24 rings 6 6 7 16 17 25 26 rings 6 8 12 14 15 19 20 rings 29 0 0 0 1 1 0 0 1 1