44202189 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 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 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 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 23 25 25 26 27 27 28 28 29 6 8 13 9 20 21 26 48 49 6 11 12 10 8 13 16 17 14 15 13 30 14 31 15 32 33 34 18 35 19 36 19 22 37 38 39 40 41 42 43 24 24 25 27 26 44 28 29 45 29 46 47 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 2 2 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 49 1.9834 0.2267 8.3439 -8.9809 4.1936 2.7345 -0.0497 0.6155 6.9502 2.2113 4.9915 4.7741 0.7439 6.3698 6.1523 -1.4456 -0.1136 -2.1723 -1.5081 9.1821 8.9573 -3.6009 -6.2318 -4.8019 -6.9051 -8.2995 -6.9529 -9.0207 -8.3472 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openeye.com 2012.11.26 103.1943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122626046418499959 10076449 9 18040996241224442525 10299344 5 18187082862639365271 10319688 140 15141781939369356056 10674148 151 18335698364650380312 11135926 11 18272077293405471519 11638347 137 15339126736552054590 12089408 11 18408040719241276630 12236239 1 17967533451153951356 12592606 108 18408601495983717043 12741549 16 16988840567479499760 12758862 56 18337386140489375450 13617811 41 18409457973287979348 14068700 675 18272653463379213569 14117953 113 18272377477507045558 14251764 18 18333449850739870451 14251764 46 18413671318092023222 14937079 2 18338796839746933960 15065858 18 16917347034746925838 15183329 4 18409168822824947417 15328684 2 18264481789707775217 15347591 1 18046912850748022595 15419008 47 16630522917299104465 15439362 3 17900545880440219748 15840311 113 17604152627052677332 15849732 13 17346317115963440829 15980000 95 18259987076131213805 16087824 20 18410012088293952485 18335252 98 12757146870552843832 18681886 176 18131345350311331723 19301679 30 18268989787872265802 19315958 150 16272210808301519822 20105231 36 14996003242246489169 21267235 1 18409729564975358812 21362267 313 18271806753694583666 21792934 111 18411973681377875744 21792961 116 17821721711054346004 22224240 67 9223231840669664437 22311459 1 18409448094066846571 232437 2 18409167718454259010 23559900 14 18263920103155226096 24893992 56 18409449232987768747 249057 3 17988640839664030207 3004659 81 18040995168415969836 3092352 35 18186521020983341571 335352 9 18409449219147831391 335507 130 11169920481347270473 4017518 198 17489595575675534854 4073 2 18114465686504166027 4340502 62 14836410245907986228 439807 62 18040151812985299442 5219985 9 18334292071861890436 5283156 175 18186801366852443450 6009941 240 16660370306890567323 6081469 158 16298382449365568990 67123 10 18412544327210596942 9663363 56 18412541025266995664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.11 32.33 1.78 0.9 13.25 0.67 -0.02 -4.05 -0.84 1.41 -0.07 -1.12 -0.05 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1268.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.16 10 -0.14 11 -0.15 12 -0.15 13 0.47 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.57 20 0.37 21 0.37 22 -0.07 23 0.07 24 -0.07 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 0.03 6 0.05 7 0.09 8 0.08 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 1 6 7 8 10 13 rings 6 23 25 26 27 28 29 rings 6 5 9 11 12 14 15 rings 6 7 8 16 17 18 19 rings 29 0 0 0 0 0 0 0 1 1