53377397 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 16 16 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 24 24 25 25 26 26 27 28 28 28 13 18 20 10 14 19 40 19 23 28 21 18 20 39 20 21 41 11 15 16 12 29 30 13 17 14 31 32 33 35 36 34 37 38 18 19 22 23 24 25 26 42 27 43 27 44 45 46 47 48 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 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 47 48 -2.2782 0.4415 -6.0858 -2.4487 -0.6037 4.5117 2.3531 -0.0123 2.2396 -6.0517 -4.7356 -3.5645 -3.7452 -5.0714 -7.24 -6.2418 -2.1841 -1.3738 -1.6582 0.8621 2.8978 4.3806 5.1255 5.0276 6.5176 6.4197 7.1648 5.3533 -4.7872 -4.6093 -5.3215 -5.0913 -7.1772 -6.3547 -7.2867 -8.1856 -5.3963 -7.1306 0.4628 -2.0747 2.8157 4.4922 7.1623 6.9246 8.2488 4.6992 5.9157 6.0018 2.0106 3.2662 0.8464 -2.8303 -2.2054 -2.0198 -0.7189 0.6938 1.4609 -0.367 -1.1367 -0.2099 1.1509 1.8228 -1.2102 -0.072 -0.5517 0.5626 -1.8878 1.7393 0.3057 0.3522 -0.8107 1.5804 -0.7455 1.6456 0.4828 -3.1543 -1.5959 -1.9398 2.3317 2.5637 -1.3943 -0.9967 -2.1756 -0.6812 0.4783 0.5486 -0.197 -3.732 2.2235 2.5053 -1.6047 2.6004 0.5346 -4.0281 -3.0836 -3.3308 -0.2737 0.8943 -0.6515 -0.536 0.6355 0.1726 -0.6247 -0.0691 0.2283 0.1319 -0.15 -0.1537 -0.2755 -0.3557 -0.3506 1.6284 -0.066 -0.1189 0.0589 0.3388 -0.2245 -0.1601 0.0349 -0.2963 0.0939 -0.2373 -0.0422 0.3683 -1.1462 0.5849 0.5809 -1.1613 -1.4293 2.2045 0.1641 -0.1842 2.0533 1.7896 -0.1917 -0.4391 0.5717 -0.4892 0.2424 -0.3524 0.0015 0.4569 1.3056 -0.4966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.133 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18343024406051884409 10595046 47 18409450267790141076 10835480 77 18339355366416718804 10906281 52 18058468584859701348 11524674 6 17060338548009705663 11578080 2 13335891390950222804 11646440 116 18201725058707111409 12166972 35 18187651292860787140 12236239 1 17894629240550141380 12516196 113 18202281420428834360 12788726 201 17917433064650348320 12838862 33 18338498811886480588 13073987 5 18411419475408020152 13402501 40 18412825789318282028 13533116 47 18413387610354719994 13685833 64 18410294722183404128 14251764 18 18273498996162117165 14394314 77 18340492166528676465 14617045 38 18411141350964411406 15021287 119 17603872230075951317 15183329 4 18410571786138810234 15196674 1 18409729534636235726 15849732 13 17749107811757173261 15927050 60 17481981646921811668 16993438 75 17751651081322544306 18608769 82 18262521515220963707 20721686 56 18334861597357475115 21130935 74 18343302535233604691 21133410 171 16976117177489700942 21267235 1 18412268345481499908 21279426 13 18337107843941294853 23522609 53 18126313975970284625 23559900 14 18199178671397787553 3004659 81 18260829281210748064 3178227 256 18336560377946408009 335352 9 18412542141868815653 3383291 50 18409448111410720939 34797466 226 17846505859403762628 350125 39 18410292510887358189 4073 2 18041564749609245874 4325135 7 18334015017223808812 46194498 28 17458063794146152684 5104073 3 18129941166272209072 59755656 520 17095519634343255715 6138700 20 18409729552206339053 7226269 152 18060422400311849977 9996256 80 18412262848466706015 999808 66 18113628906346334537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.62 20.08 3.01 0.82 5.58 0.44 -0.18 3.87 0.12 1.6 -0.38 -0.69 -0.09 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 26 35 15 28 5 29 20 46 36 27 31 47 17 34 2 42 33 21 38 25 23 13 39 43 12 24 6 30 9 1 45 14 8 41 18 19 32 11 10 37 7 16 44 3 22 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.56 39 0.37 4 -0.65 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 4 5 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 3 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 11