10801442 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 11 12 12 14 10 29 13 34 15 9 15 24 8 27 28 9 10 19 12 20 11 21 13 22 23 25 26 16 30 31 17 18 32 33 35 36 37 38 39 40 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 10 9 19 2 1 9 6 12 8 20 2 1 10 3 8 11 21 1 1 11 1 10 13 22 1 1 12 1 2 9 23 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 -0.8186 1.4655 -3.8257 -2.6383 2.5438 0.8944 -1.805 -1.5137 -0.0812 -2.536 -2.1354 0.1738 -3.0747 1.7221 2.125 3.1154 2.9334 3.4553 -1.6085 0.0529 -2.5972 -2.1512 0.1498 0.6793 -3.0462 -4.1049 -1.7377 -1.0918 -3.7682 0.9908 1.6565 3.1884 3.8545 -3.2462 3.9329 2.4416 3.0293 2.7518 4.462 3.4246 -1.1656 -0.7202 0.8558 -3.185 1.8555 2.0369 2.901 1.5919 1.1582 0.5525 -0.851 -0.2931 -1.9212 -2.0608 2.3076 -2.4502 3.2712 -3.8834 1.7083 1.2123 0.5714 -0.9174 -0.3604 2.4287 -1.941 -1.7613 2.8403 3.5701 0.8355 -2.7385 -2.15 -2.3178 -1.768 -3.8507 3.3785 4.2479 2.8982 -4.5844 -4.1356 -4.0279 -0.2303 -0.124 0.276 0.1397 -1.1444 0.4876 -0.3594 0.2357 -0.1207 -0.2482 0.2227 0.3092 -0.3258 0.2634 -0.082 -0.2059 0.7447 0.1619 1.3234 -1.2105 -1.3438 1.3192 1.4063 1.4002 -1.4204 0.0064 -1.3749 -0.0709 1.2465 -0.1914 1.3543 -1.2921 0.2309 -0.2246 0.3144 0.7563 1.7684 -0.2986 -0.1858 1.2465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4D12200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266458887565418027 1100329 8 18196093231553915481 11578080 2 17386830743454862790 11680986 33 18411410687799054289 12553582 1 18121493562095392106 12839892 36 18123731300496588146 13140716 1 18411143532786809547 13380535 21 18338524139709486785 14178342 30 18267582597123810329 14790565 3 17331971521516166000 15042514 8 17112687649744267130 16945 1 18410007698277680561 193761 8 18410854365138426105 19591789 44 18051415368444678054 20028762 73 16758892312470382958 20510252 161 17117751450540721314 20600515 1 17913210854142137202 20671657 1 18412268302679474681 20905425 154 18341339980187075990 21029758 11 18051965931295699357 21029758 27 18046078055255757605 21339142 51 17904479602030213380 21501502 16 18412826914989967127 21650355 55 17978220561598403914 2297311 6 17837499553275606166 2334 1 18266458887713156547 23366157 5 18187082871255621618 23402539 116 17622435464901760220 23559900 14 18340476794813804298 2748010 2 18338237180069874351 3250762 1 18409438176818678597 350125 39 18193564363627305509 43471831 8 18194399124495081218 45790113 53 18264777554056366097 589210 1 18410577283696896961 59755656 215 18337107985522254254 7364860 26 18412544301804783496 81228 2 17695639446014580002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 331.12 5.91 4.98 0.73 0.73 0.13 -0.04 -3.67 -0.02 3.92 0.32 0.19 0.24 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 39 41 32 25 47 59 63 45 53 52 61 54 20 35 10 11 58 15 60 9 44 38 57 48 24 29 14 30 40 22 43 16 56 26 49 8 17 33 27 13 18 19 62 3 36 46 5 2 37 12 21 55 23 4 6 7 28 51 50 34 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.57 17 0.06 2 -0.56 24 0.37 27 0.36 28 0.36 29 0.4 3 -0.68 34 0.4 4 -0.68 5 -0.57 6 -0.73 7 -0.99 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 1 8 9 10 11 12 rings 18 5 5 0 0 0 0 0 1 2