68908281 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 8 7 7 7 7 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 14 16 17 18 19 19 20 21 21 22 16 8 9 12 9 18 15 18 15 32 33 17 22 20 37 38 13 14 23 10 11 15 12 16 24 25 27 28 26 29 30 17 19 31 20 34 21 22 35 36 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.0185 1.8216 3.84 3.4496 1.2834 -2.1718 -5.8146 2.3946 2.5133 1.6041 0.3254 0.4898 1.8413 2.1942 2.1214 -0.9414 -2.2438 4.2161 -3.4176 -4.5931 -4.5594 -3.3345 3.4744 -0.2252 2.3529 2.5909 1.9867 0.7693 2.7152 1.1356 5.2757 0.2852 1.6972 -3.4266 -5.4571 -3.254 -6.6685 -5.8383 -2.1463 1.3323 0.0777 -2.319 -3.2909 0.5706 -0.3776 2.659 0.1691 -0.8813 -0.3151 1.0496 3.5492 3.3133 -2.1607 -0.9798 -0.3368 -1.2052 -0.6842 -0.0599 0.8793 1.1567 2.5591 1.8398 4.5175 2.6766 3.0819 3.7389 4.2756 3.4962 -1.3661 -3.2084 -4.2013 -1.4158 1.3853 1.8816 0.0776 -1.0608 0.8056 0.1935 -0.2149 -0.3909 -0.1785 -1.0273 0.8469 0.2381 -0.0172 0.0107 0.2475 0.3558 -0.8774 1.6073 -0.1866 0.3641 -0.0278 -0.3923 0.6214 0.2189 -0.8058 -1.3912 0.0753 0.5445 -0.887 2.4059 -1.8578 -0.7547 1.6541 1.8218 -0.5586 -0.0617 -0.3295 1.4234 -1.1448 -2.1945 0.5528 1.5922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B74F900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.173 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17691712376731990824 10366900 7 17749114370335920323 10411042 1 18051417271168580770 10498660 4 17023458638981003045 10608611 8 18334573589951148045 11471102 20 18411699867978904742 116883 192 17550103658829735102 12035758 1 18337094749055728856 12173636 292 17186440686243646372 12236239 1 17275105007760097931 12403259 226 18261388902031771695 12403259 415 18114177536915973661 12730499 353 18338243777092278811 12788726 201 18048595920358097786 13134695 92 18060410296898843624 13140716 1 18267296724057890418 13402501 40 18260547805458701045 14508225 48 18196100941584233846 14866123 147 16898773783614757946 15081414 286 18342463599708968038 1813 80 17773891800153160366 18186145 218 18409724071696298105 18785283 64 18262801886063875364 200 152 18059853922608787819 20645477 70 18270684164553878983 21033648 29 18040987450117470853 21267235 1 18269003003033143374 21478907 32 17763183540610104338 21792961 116 18042707039243548278 22122407 14 17916045524738145345 221357 26 18337947879794970269 221490 88 18336834181473561835 22149856 69 18192726738368472899 22289505 5 18265043648359492829 2255824 54 18343020012432144534 23175994 123 18340493244390666591 23557571 272 17530683191655143813 23558518 356 17903627833059939866 23559900 14 18335699472520151797 238 59 18047715348486986767 2748010 2 18193280925665001914 283562 15 18124042222328664634 3060560 45 18343299258584884830 3323516 105 18334858281890245775 350125 39 18194127540733406506 3886686 26 16460484260466574010 474 4 18341326811691057545 495365 180 18271518814079909912 5104073 3 18337674234522476835 5281201 14 18407760326728284629 5895379 119 15481572835326931857 6049 1 18187641384560976813 6287921 2 18188776183518679317 6443956 14 18341335500773777044 7364860 26 18341611546790512848 7471813 234 17704064075620520112 7495541 125 18260271845325740171 7808743 9 17399517217733617180 81228 2 17907869396958824152 84936 182 17916021446175615240 9709674 26 18335139847130036443 9971528 1 18059570270194174640 9981440 41 17695609037456272992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.99 8.98 3.53 1.03 10.68 1.57 -0.03 -0.32 0.29 -4.71 -0.18 0.38 0.6 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 28 31 61 25 50 64 13 51 54 62 58 52 34 55 16 36 15 7 33 14 35 9 44 63 10 3 29 12 18 24 11 4 65 32 17 59 8 41 30 1 5 27 39 45 53 23 26 38 6 40 37 49 48 47 46 22 57 20 42 56 60 43 19 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 11 -0.09 12 -0.3 15 0.41 16 0.57 17 0.4 18 0.47 19 -0.15 2 0.05 20 0.1 21 -0.15 22 0.16 24 0.15 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.62 5 -0.9 6 -0.62 7 -0.9 8 0.26 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 3 2 3 9 cation 3 3 4 18 cation 3 8 13 14 hydrophobe 5 2 9 10 11 12 rings 6 3 4 9 10 15 18 rings 6 6 17 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 8