5461066 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 51 52 53 54 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 15 15 48 22 26 54 25 7 11 12 15 8 14 27 9 17 28 10 13 29 11 30 31 32 16 22 33 18 20 21 16 34 35 36 37 38 19 39 40 19 24 41 42 23 43 44 45 46 47 26 25 49 50 25 51 52 53 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 12 11 15 2 1 7 6 14 8 27 2 1 8 7 9 17 28 1 1 9 8 13 10 29 2 1 10 1 11 9 30 2 1 12 6 22 16 33 2 1 13 9 20 18 21 2 1 15 1 2 6 36 3 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 51 52 53 54 -0.5753 -2.057 -4.9742 -5.9767 6.4157 -1.8936 -1.0079 0.3936 1.0084 -0.0402 -1.2552 -3.2502 2.419 -1.8689 -1.8391 -3.3187 1.3286 3.3063 2.6939 3.0505 2.3353 -4.4173 4.5456 4.5781 5.2639 -4.8648 -0.8749 0.3018 1.1886 0.3855 -0.9835 -1.8957 -3.2674 -1.6855 -1.6643 -2.594 -3.8187 -3.8795 0.9039 1.4435 2.5921 3.3505 2.8873 2.5595 1.8337 3.3318 1.7948 -1.5407 4.9297 4.7717 5.1708 -4.0591 -5.1438 -6.7187 1.1844 -0.4376 -0.0067 2.0757 0.6643 -0.0433 -1.2786 -1.1839 0.2092 1.3323 1.1512 -0.5269 0.415 -2.4844 0.4947 -1.9921 -2.2975 -0.797 -2.1683 1.7094 0.5591 0.268 1.8285 -0.7008 0.6078 1.4176 -1.3282 -1.2874 0.2164 2.3318 0.9857 2.0374 -0.5156 -3.32 -2.8535 1.2769 -2.1225 -2.5937 -3.279 -2.2574 -2.3617 -2.9549 1.7335 2.6016 1.4887 0.5805 -0.2684 -1.2365 2.7054 1.9515 -1.5785 2.1454 1.0416 1.4469 -1.2887 -2.2116 -0.772 0.5981 0.9122 0.2764 0.5885 -0.0319 0.3058 0.0443 0.9644 0.7836 -0.3636 0.2158 -1.1721 0.3301 0.4446 -0.0359 -0.2248 0.2279 -1.8982 0.2899 -0.0235 0.3871 0.4863 1.1673 1.6817 -1.1179 1.3934 0.1574 2.0115 0.9126 1.8819 0.9005 -0.7937 -1.312 -0.6359 1.0547 0.2042 1.5353 -1.3001 0.1672 1.3146 -0.1781 -2.1867 -2.3546 -2.3673 -2.0359 0.5095 -1.0872 0.6228 1.2667 2.1555 0.5945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053544A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329714219622813635 10493431 412 18409172099779603275 10863032 1 18411707599315760843 10906281 52 18041577909256775300 10948715 1 18343306950934387743 11089746 13 17704066304671610344 11132069 177 18187650231760901127 12236239 1 17846494816124394302 12403259 415 18113893849972979500 12403814 3 17676203598097884407 12422481 6 17748825202545255245 12633257 1 17023186071444762162 12788726 201 17417537899615892425 13140716 1 18189340237130839696 13224815 77 18335138730517400846 13583140 156 17703790374740135595 14790565 3 18410579508495653464 15196674 1 18409732897595920954 15238133 3 18339091422963526804 15375358 24 18201164320545646503 15788980 27 16732982054651580969 15840311 113 18125451817694713121 16945 1 18269574821908927443 17349148 13 18040712610817239860 17980427 23 18042406992532156188 1813 80 16732991924502310423 19141452 34 18333733541534785379 200 152 18272927258378697078 20511986 3 18200580437063913043 20691752 17 17168145663002657595 20715895 44 18336827481498640393 21033648 29 17969199249102480740 21150785 3 16845564323596925741 21267235 1 18336837501378027074 21304253 335 18335148553012570557 21421861 104 17895467021614292698 21452121 103 18337112271904942298 21859007 373 17460584828037083749 22182313 1 17677324992225383279 23402539 116 18272083946282710788 23557571 272 17168136811080049892 23559900 14 18341618127033643194 26918003 58 18410853291565433344 296302 2 18409450310053667522 335352 9 18410296874294367950 34797466 226 16917075506951408865 34934 24 18343864402986752883 350125 39 18334861610917070708 3633792 109 18337662019983548573 3680242 22 18261954055519889138 4340502 62 18410865334769639497 474 4 18412545440102998920 5104073 3 18333450962677744498 59755656 215 18411143507212216958 633830 44 18271809068518276396 7064713 232 18336547209101833236 7226269 152 18202285779862929289 7495541 125 13334746751088314629 9709674 26 18410582803078727122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 11.37 2.29 1.22 1.39 0.82 0.6 -4.79 -2.87 -0.41 -0.32 -0.35 -0.23 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.56 10 0.28 12 0.06 13 0.14 15 0.56 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 12 14 16 rings 6 13 18 20 23 24 25 rings 6 8 9 13 17 18 19 rings 8 1 6 7 8 9 10 11 15 rings 26 8 7 1 0 0 0 0 1 20