6080354 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 22 23 24 24 24 25 25 26 26 27 23 27 21 22 8 22 32 6 9 21 40 9 10 11 12 13 18 12 28 13 29 30 31 16 17 21 19 20 24 19 33 20 34 37 38 39 35 36 23 25 41 42 43 26 44 27 45 46 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 5 -1 6 9 18 7 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 46 6.9799 -3.7196 5.4369 4.5356 -1.8478 -3.1728 0.4363 3.169 -0.9883 1.3352 0.9036 2.7016 2.27 -5.4927 -8.1687 -6.3659 -5.9115 -1.4426 -7.7192 -7.2649 -4.0512 5.592 6.9304 -9.6157 8.1278 9.0451 8.2976 1.0026 0.2244 3.3265 2.6205 4.7942 -6.0313 -5.246 -8.414 -7.6047 -2.2075 -1.8507 -0.6291 -3.465 -9.755 -10.1395 -10.0825 8.3488 10.117 8.5397 -1.2975 -2.0839 1.6689 -0.2613 -0.121 0.1468 0.5802 0.0195 0.8715 1.519 -0.639 1.2386 -0.9192 -0.5491 0.1162 -1.3655 0.5885 2.3288 -1.0289 0.9249 -0.9081 0.5478 -0.0613 0.4761 0.4342 -0.5972 -1.629 2.4651 -1.3837 2.0157 -1.8725 -1.1738 -2.2578 1.225 -1.6673 1.8149 2.4063 2.6737 2.991 1.1154 1.5609 0.0079 0.1453 1.4019 -0.5898 -2.6124 0.315 -0.1703 -0.7549 0.1892 0.1448 0.1238 0.2344 0.204 0.2495 -0.2717 0.7254 -0.2869 0.7102 -0.0758 -0.1381 -0.764 0.5822 0.3883 -0.7955 0.5507 -0.0404 -0.2755 -0.1892 -0.1731 -0.5418 -0.2292 0.2889 -0.6892 1.132 -0.7019 1.0976 0.5595 -1.2845 1.156 -1.335 1.074 1.1671 -0.5658 0.693 0.1451 -0.1125 0.6662 -1.1071 -0.9686 -0.3647 0.6649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005CC76200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.0107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11815896760609391406 10050765 1 18122344566782747168 10299344 5 18411138038932599031 10369192 42 13406787840152681795 106641 1 11527946764017315133 10674148 151 18410007745332287491 11135926 11 18335695036030328151 11315181 36 17632581574209905923 11524674 6 16486972916295494094 11638347 137 14620802579117723772 11719270 70 17989209244189364718 12089408 11 18342459252854054281 12104220 1 17917714553298392649 12522641 24 18060413647722350088 12522641 33 18342182163978528318 12592606 108 18411416246040857071 12643181 29 18334295392261922475 12741549 16 16272207474758195152 13885169 127 18131352986183000145 14118638 360 16226318227370137829 14123256 10 17676206870941981090 14150022 121 16415489207698974249 14251764 46 18410575080368118115 15183329 4 18186798084685215187 15247644 1 16630528435952453686 15510794 2 17749395875646641955 15840311 113 17968380147098832596 16087824 20 18337671911499699789 18006028 8 17917992784946520705 18603816 31 17632284718781677279 21267235 1 18408604773054138033 21304303 172 17846224328413408937 21315763 28 18341894116973464313 21360443 120 18186237312634414107 21792934 111 18131061645919943408 21792961 116 17822005376453879973 22224240 67 12679463088485033476 23035841 295 18412826888856244490 232437 2 18410012148454642915 23559900 14 18265329693245054169 249057 3 16153714244878150982 2835820 82 17970341526152679482 28498 318 18335420158032959670 3004659 81 18334571369616735961 335352 9 18409167731349463735 33684 2 18410573980856483851 4017518 198 17275106141447459623 4073 2 17968661647882244115 4325135 7 18335139786989483574 4339292 15 16056305242469136287 439807 62 18411419510411044432 44389302 135 18130220460007620926 5219985 9 18413106160510061776 5283156 175 18410012126689409278 58083652 198 17703795863829744520 59521270 166 18334856082887784439 59682541 35 10663816395314506135 6081469 158 16732699429462515654 6691757 9 17275112747761189723 67123 10 18343864424904655464 9663363 56 16128371566977960651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 32.44 1.66 0.77 1.24 0.16 -0.01 -7.31 -4.16 0.06 -0.04 -0.14 -0.02 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 3 2 8 5 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.14 16 -0.15 17 -0.15 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.71 23 0.05 24 0.14 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.55 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.51 6 -0.37 7 0.09 8 0.12 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 23 25 26 27 rings 6 14 15 16 17 19 20 rings 6 7 8 10 11 12 13 rings 27 0 0 0 1 1 0 0 1 6