53347984 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 50 16 9 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 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 4 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 23 24 24 25 25 26 26 27 28 28 30 30 30 21 22 29 15 23 27 30 10 12 15 19 22 22 23 44 10 11 31 32 33 34 12 13 14 16 35 17 36 18 17 19 37 20 38 39 21 40 41 42 43 24 25 26 27 45 28 46 29 29 47 48 49 50 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 49 50 1.0234 8.8061 -6.064 2.5686 7.3412 -6.0559 0.2704 2.643 -5.7182 -6.7478 -4.4765 -4.7045 -3.2214 -3.6731 -6.6382 -2.1793 -2.4041 -8.1097 -0.8668 -8.6177 -0.6597 1.3254 3.1981 4.6822 5.3238 5.4336 6.7165 6.8261 7.4676 6.5108 -6.0028 -5.5977 -7.5687 -7.1758 -3.0839 -3.8111 -1.5985 -8.6614 -8.2609 -8.4993 -9.6833 -8.0911 -1.3724 3.2764 4.6987 4.9751 7.4117 7.1735 5.936 5.8736 3.366 -0.3007 -2.4873 -1.0506 -2.3744 -0.434 0.8931 1.3056 1.7172 0.6299 1.1739 -0.0608 1.7635 -0.7338 -1.5999 1.0938 -0.146 -1.7462 1.6761 -3.0614 3.0396 1.677 0.0019 -0.0793 -1.2016 0.9661 -1.2785 0.8892 -0.2332 -3.405 2.6757 1.8349 1.0257 0.2007 2.7165 -1.692 -0.674 -0.9219 -1.7125 -3.1262 -3.1741 -3.9104 3.8526 2.099 -1.9857 1.842 1.6993 -4.1986 -3.0534 -3.8492 0.1033 0.2499 0.9471 0.1864 -0.8139 -0.1623 0.1049 0.1676 -1.2455 -0.9201 -0.6179 -0.007 -0.6058 0.6317 0.3158 0.0347 0.6485 0.0072 0.0655 0.5436 0.0589 0.1274 0.1946 0.2088 -0.3151 0.7461 -0.3021 0.7593 0.2351 -1.3466 -0.8008 -2.3269 -0.3118 -1.8327 -1.1075 1.1171 1.1547 0.47 -1.0763 1.6307 0.3184 0.0941 0.0438 0.1386 -0.7287 1.1948 1.184 -1.7074 -2.2102 -0.5743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E069000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18409730694710773305 11315181 36 18412263926440460289 11409948 8 18269827774852156856 117089 54 18335990852335129427 11963148 33 18336255774160332218 12120059 9 18266717160928562978 12516196 113 18413385436716633528 13668630 136 18408884031669273409 13673619 4 18114179765909321053 13685833 64 18412262847944421209 13782708 43 18260544563233412421 13811026 1 18411416211068903079 13989917 61 18339361976418054610 14178184 131 18130221683513969367 14556957 393 14996287959670411622 14931854 50 17821442435349122843 15183329 4 15936407836211339564 15419008 91 18190438576186026276 15510794 2 18411978052915558791 15510800 12 18188219787838559811 16067689 68 18268730423862177163 18335252 98 18342458149880720658 18603816 31 17560514132171463767 18643901 69 18040434404700979815 19841028 212 18261669251965194698 20105231 36 17917438610391942494 2026 5 18412262840030350007 20691028 202 9222934968578368178 20721686 124 12107774204257843704 21033650 10 16733255760697994797 21130935 74 18272091578080899938 21267235 1 18408323315584376737 21682296 61 18411141355454427729 22149856 69 18202291268983906520 23559900 14 18337664308584679281 23569917 315 18269559335481626894 23569943 247 17904766571046316290 24771750 20 17974294519393897060 25223398 141 14491059166851579200 255183 451 18261111923976244661 2851757 41 18337116760895820691 3004659 81 17967811652421882528 335352 9 18334285445792852925 3383291 50 18334857255609808363 3627633 1 18338235951246485028 437815 12 18409727361499419589 4461854 278 17846502572931199895 44880568 143 17967811617925371844 504843 32 13118581648640515944 54039377 194 18410576219172768255 5718773 13 18410575123892966455 58083652 198 16200135600059717057 59682541 35 18272642481537610888 636775 8 18411144627934774862 9831232 110 18409450254925754094 9953998 17 12535349009022124251 999808 66 18411139147730519719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.41 28.04 3.45 0.91 6.53 0.63 0.13 24.77 0.91 -1.02 0.42 -0.1 0.2 3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 20 40 11 30 25 12 44 34 13 41 22 49 35 39 43 37 32 48 14 29 5 38 3 18 45 23 33 36 27 50 8 28 21 17 46 26 19 4 47 16 9 24 31 1 6 42 7 10 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.19 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.19 3 -0.57 30 0.28 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.57 8 -0.49 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 19 21 22 rings 5 6 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 24 25 26 27 28 29 rings 30 0 0 0 0 0 0 0 1 3