58291273 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 16 8 8 7 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 2 2 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 6 7 13 18 18 6 8 6 9 10 8 11 12 14 21 15 22 16 23 17 24 14 15 25 26 17 27 28 19 20 29 30 31 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 2.3066 -4.1034 -4.3463 2.1686 0.0184 1.4523 3.7825 3.5075 -0.6907 -0.658 5.0898 4.5805 -2.7522 -2.0759 -2.0433 6.1333 5.8843 -4.8213 -6.2653 -7.1673 -0.2301 -0.1272 5.2917 4.3972 -2.6237 -2.5639 7.1527 6.7086 -6.5745 -8.2266 -6.8866 -1.5991 -0.3026 0.5789 0.974 -0.1706 -0.1253 -0.718 0.6503 -1.3106 0.9252 -1.2027 1.5637 -0.2586 -1.3547 0.8812 -0.2776 1.0881 0.1601 0.0575 0.4407 -2.1861 1.8235 -2.2675 2.6327 -2.2437 1.7377 -0.6317 1.7928 -0.3307 0.3656 0.8325 0.0036 0.7893 -1.3644 0.1171 0.319 0.1569 -0.1312 -0.0478 -0.0598 0.8551 -0.2988 -0.1353 0.6332 0.0973 1.0122 -0.3826 -0.3022 -0.32 -0.0168 -0.9248 -0.5071 1.161 -0.3625 -0.0737 -0.2039 1.432 -0.5124 -0.3693 0.9469 -0.7025 -1.8962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0379744900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 8214140759623033198 10366900 7 17275389811046553306 106641 1 11097866181327751181 10835480 77 18338515360617395112 12107183 9 17621894089048874826 12236239 1 17918277532577138169 12516196 113 17632293484261080713 12596602 18 11602830094422975085 12670543 26 18342737391057907333 12838862 33 18341316869474737464 12916748 109 8286207154054244986 13288520 33 14979955878982310793 13533116 47 18130506340707550042 13668630 136 17489590064973186007 13685833 64 11024109854081868709 14123256 10 17918274255306146641 14251752 14 18201716224439365877 14251764 46 18410854360621815275 14350574 20 11815898959200227650 15048467 5 17967249802079705263 15183329 4 18409730634084625049 15196674 1 18340491170391116842 15716309 27 9583518715927518981 17834072 33 18131069346495111030 17834072 8 18407760334911887670 18222031 100 15482674593517573290 18335252 98 18333736845156323339 19489759 90 16805042921802748169 200 152 17917712387584237833 20157964 124 18409450275878623494 2026 5 16270263461956415062 20281389 69 16805316682670250293 20645477 56 17603865615857599571 20645477 70 18341335496568785982 21150785 3 17561080336696549789 21236236 1 18271529693849775329 21267235 1 18270976682360544690 221357 26 18343019978183630704 22224240 67 12251904802607096033 2297311 6 14261356851592868851 23035841 295 15697999643808522119 23402539 116 17704073971420147329 23536379 177 17530963570782106515 23559900 14 18129937996021699136 25147074 1 17915746375332460683 29717793 49 17846786187238511652 300161 21 18411416250356650554 3004659 81 18410293597471476946 3014965 18 18187360978962674346 335352 9 18412269424694645806 34797466 226 15482672412012076376 3545911 37 18335423477800203194 4073 2 17749678497015747242 4325135 7 17918275337543063932 4340502 62 17095526188262928395 5104073 3 18340493360945706050 5283156 175 17274825722931774175 5283173 99 18114456752049309965 542803 24 17775571930997594027 59755656 215 18261396611788588590 59755656 520 17313098679102649915 7495541 125 14979950393992738330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.72 16.81 1.42 0.89 10.22 0.16 -0.04 -2.83 -4.94 -1.41 0.01 0.85 -0.12 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 6 15 8 17 18 4 23 5 21 11 14 3 7 19 9 22 25 16 24 2 20 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 -0.14 2 -0.23 20 -0.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 5 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings 20 0 0 0 0 0 0 0 1 1