61102035 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 16 9 9 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 15 16 16 17 18 18 20 20 20 21 21 21 8 20 14 19 10 7 10 22 15 34 35 8 11 13 10 12 14 16 23 15 24 17 25 18 19 17 26 27 19 28 21 29 30 31 32 33 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 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 -2.6853 0.7274 5.3736 0.2809 -0.7424 5.1662 -2.1171 -3.095 1.6605 0.3527 -2.4829 2.7799 -4.4385 1.7965 4.0355 -3.8263 -4.8042 3.0521 4.1716 -2.7631 -2.442 -0.5547 -1.7992 2.6819 -5.2173 -4.1131 -5.8502 3.1578 -3.7663 -2.048 -2.4925 -3.1558 -1.4321 5.0678 6.0762 1.845 1.5885 1.2313 -2.3546 -0.3733 -1.5204 -0.7149 0.1897 -0.5473 -1.1733 -1.995 -1.3268 -0.1855 0.8296 -0.7299 -2.3703 -1.4655 1.4267 0.6471 2.7672 4.2317 0.5729 -2.7565 -2.4005 0.5037 -3.366 -1.7577 2.4985 2.6712 2.339 4.7778 4.6967 4.3627 -2.5185 -1.0869 -1.06 0.6043 -0.1851 0.6392 -0.0913 -0.55 -0.1019 -0.5157 0.1468 0.2637 0.3152 -0.1442 -0.5124 0.3246 -0.2571 0.3181 -0.0954 0.2115 -0.0792 0.4996 0.2693 -0.4147 0.6577 -0.2898 -0.8301 0.644 -0.0923 0.3499 0.927 1.2094 1.2171 -0.419 -0.1344 -0.6803 -0.633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A457D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6249 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18113888347708475229 10670039 82 18262252079275006516 12107183 9 17758952624076792866 12403259 226 18270958054638924233 12788726 201 18334849520483867313 12916748 109 18334859441520781810 12954195 1 18339648836592885574 138480 1 15745007768721816777 14251751 93 18410288077768491031 14341114 176 18335707143357837023 14363568 33 17470466478427986905 14790565 3 17764030164674787969 15196674 1 18410572885650372892 17844677 252 18409737248698205798 19930381 70 17906729555361889409 200 152 17918276488868884947 20510252 161 18408600375250031723 20645477 70 18202852045868764982 21267235 1 18411145739856933726 21279426 13 18268712702262194918 221357 26 18342736321125611205 221490 88 18412546526724469376 22182937 141 18269277859459885289 2297311 6 18337962276319501063 23402539 116 18263917898734489230 23557571 272 18410014355650894151 23559900 14 18409441522550410979 23845131 108 17759532071770159945 2871803 45 18335131016560984383 3004659 81 18260548918842135358 350125 39 18410296912727572801 4028521 119 18187354433600976111 4214541 1 18409448059480105622 5048184 11 18122060893168623953 5104073 3 18340764862902561344 5281201 14 18413112762259320174 9709674 26 18342741762828323310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.64 10.52 3.51 0.78 7.42 3.27 -0.07 -1.48 -1.51 -3.89 0.62 -0.25 0.13 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.41 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 38 23 37 17 30 39 14 3 10 26 33 18 22 6 11 40 20 36 34 5 28 24 12 13 27 4 31 19 7 35 32 25 29 21 2 16 9 8 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 0.54 11 -0.15 12 -0.15 13 -0.15 14 0.19 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 0.23 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.19 34 0.4 35 0.4 4 -0.57 5 -0.55 6 -0.9 7 0.12 8 0.1 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 21 hydrophobe 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 7 8 11 13 16 17 rings 6 9 12 14 15 18 19 rings 21 0 0 0 0 0 0 0 1 2