44142540 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 9 8 8 8 7 6 6 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 28 29 29 29 27 14 28 16 29 12 9 15 7 8 10 9 12 11 15 13 14 30 16 31 17 18 19 16 32 20 21 22 33 23 34 25 35 26 36 24 37 24 38 39 27 40 27 41 42 43 44 45 46 47 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 3.1413 -4.1651 -5.4795 0.8948 0.0472 -1.3728 0.0055 -2.0445 0.6567 -2.1046 -3.4275 0.7625 2.0789 -3.4788 -1.284 -4.1388 1.3927 2.9744 2.5539 1.2702 2.1055 4.3451 3.9245 4.8201 1.8605 2.6958 2.5734 -4.2683 -6.3392 -1.6239 -3.9518 -1.7391 2.622 1.869 0.721 2.2162 5.0422 4.2945 5.8872 1.7652 3.2512 -4.8459 -3.2751 -4.7883 -7.3738 -6.1524 -6.1992 -4.7932 -1.6499 0.2704 -0.1005 2.7451 0.5763 0.7082 1.5491 1.795 -0.4955 1.4345 -0.2636 2.0115 -0.5994 2.5999 0.3635 -1.465 1.4715 2.7601 -1.6914 -2.3631 1.6799 2.9687 2.4286 -2.816 -3.4877 -3.7142 -2.8266 0.9039 -1.2645 2.181 3.3826 0.8941 3.1877 -1.0194 -2.2098 1.2609 3.5514 2.5913 -2.9932 -4.1871 -3.5694 -3.2381 -2.6106 0.7354 1.9822 0.474 -1.2261 0.9479 -0.5668 2.314 -0.9963 0.1024 0.3077 -0.6665 -0.2556 0.6392 -0.8845 1.0961 -0.0958 0.4165 -1.1834 -0.3435 0.4807 -1.0189 0.9809 -0.8903 1.275 -0.8653 1.1347 0.2116 -1.4669 0.6985 -0.6725 0.1486 0.3786 1.2399 -1.4776 -1.784 -1.87 1.7093 -1.5426 2.345 -1.585 1.9731 0.3312 -2.5341 1.3163 0.7054 -0.0578 -0.7901 0.0675 0.4044 1.3755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18FCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.3945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17979643656168320735 10369192 42 18114464582006767236 10906281 52 17895205453695187489 1100329 8 17691124833885886337 11421498 54 17845390984107653025 11488393 25 18410864235258486130 11513181 2 18343300405573775047 11578080 2 16372670866032231222 11963148 33 17898002688348772235 12293681 25 17678483989298058155 12422481 6 18264185020420730736 12592029 89 18410855490683654032 12788726 201 16967456989762977594 12839892 36 18264754631615181312 13149001 5 17612010595821946220 13257819 37 18044114551465309244 133893 2 18192453904100914512 13533116 47 18342175536685221529 13540713 4 18042392535752131933 140371 6 17695909930027288973 14790565 3 18046069529804626589 14863182 85 18117571823077349887 14955137 171 18270952459061526162 15081414 286 18260833687763629485 15219462 58 17846773005873364497 15664445 248 17895206509914479205 16112460 7 18125449601365365025 17909252 39 18338244760576524826 1813 80 18053947246975167939 19591789 44 18266176317466875556 20028762 73 17908145721790290167 20197701 30 18198623439784770984 20567600 347 18261956357537963082 20600515 1 17326865419496597496 20691752 17 16661213507491762213 20775438 99 17903034973138379807 20905425 154 18187919552354859968 21033648 29 17984131836441080184 21133410 32 16522500259183679298 22182313 1 18041576796886684819 22956985 138 18114169814475611906 23557571 272 17690829070175006490 23559900 14 18193829358328633171 23566358 2 18114453466731384669 238918 7 18195255644375313858 255183 313 17979329161588183032 3298306 158 18410293644573698908 3383291 50 18343306981764231782 38695281 34 18270398420490016926 4280585 95 17974563603194188202 44802255 64 17901690464145026084 59755656 215 18333449841591228124 70251023 43 18120379761363980635 81228 2 17045978621361214072 9709674 26 18337103450395485591 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.94 9.89 5.07 1.37 11.78 5.17 0.19 -2.52 0.27 -6.35 -1.06 -0.74 0.24 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 9 10 3 4 5 6 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 -0.15 11 -0.15 12 0.4 14 0.08 15 0.16 16 0.08 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.62 7 0.09 9 0.31 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 18 19 22 23 24 rings 6 17 20 21 25 26 27 rings 6 5 6 7 8 9 15 rings 6 6 8 10 11 14 16 rings 29 0 0 0 0 0 0 0 1 1