4092809 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 55 56 57 58 59 60 61 16 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 31 5 6 7 27 19 20 19 21 22 23 21 26 57 13 14 15 19 13 16 17 32 14 16 18 33 15 17 18 34 35 36 37 38 39 40 41 42 43 44 45 46 21 47 48 24 49 50 25 51 52 25 53 54 55 56 28 29 30 31 30 60 31 61 58 59 2 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6.4107 -2.7033 -4.0372 -0.4362 7.2145 6.3598 6.8745 0.8452 -5.0113 -5.9359 -6.1988 -7.507 -4.7921 -5.0536 -6.3567 -5.9716 -7.2726 -7.5334 -3.8864 -1.5405 -0.3209 6.0866 7.1575 5.7994 6.9704 2.1686 4.7778 3.2322 2.4096 4.5368 3.7141 -5.7759 -6.2248 -8.4604 -4.7406 -3.8367 -4.1058 -5.19 -6.53 -6.3484 -5.0297 -6.7719 -8.0955 -7.2671 -7.715 -8.3612 -1.6179 -1.4392 6.7326 5.1759 6.4586 8.1788 4.8634 5.7104 7.8621 6.7761 0.7546 5.3472 3.873 3.0579 1.6385 0.1372 0.6894 2.1237 -0.2091 1.348 -0.6032 -0.9246 1.4476 0.2936 -2.0544 -0.5804 -0.0821 -1.1543 0.313 0.8093 -2.0204 -1.5249 -0.0586 1.156 1.423 0.7813 -2.1785 -0.3426 -2.2511 -1.5114 1.1361 0.5217 1.9171 0.048 1.6099 -0.2593 -3.0822 -0.5628 0.2887 -1.1889 -1.5542 -0.0393 1.34 1.8464 0.8179 -2.4103 -2.6729 -2.1687 -1.5583 0.963 -0.6764 2.4579 1.3934 -3.0125 -2.2507 0.4553 0.0457 -1.7269 -3.2802 -2.1497 -1.1878 2.2564 2.2366 -1.1022 2.7683 -0.5992 1.2135 -0.3088 -1.5335 0.6348 1.121 2.4665 -0.0283 -0.4353 -0.3037 -0.285 1.7451 -0.3529 -0.7845 1.2373 -0.8524 1.2529 -0.8331 1.1852 -0.8002 -0.7061 -0.0808 -0.2129 -1.3692 -1.7066 -2.3234 -0.0431 0.7298 -0.4954 0.7957 -0.109 1.1821 -0.6293 2.8404 -0.7454 -1.8808 -0.4205 1.6646 1.6011 -0.5356 -1.9504 1.658 1.6231 -0.499 -1.9295 1.5411 1.5546 -0.355 -1.7967 0.0866 0.3766 -1.6257 -1.411 -1.9342 -2.0653 -2.3247 -3.3496 -1.0466 -0.4703 1.8489 -1.1485 1.1892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E738900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 68.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15195566822811397881 10066227 112 11097856297885140965 10299344 5 18202847668684556047 10316853 100 18411703175874388950 10677351 14 18335419110230082901 11135926 11 17240470409044916139 11315181 36 18131066074547754641 11524674 6 17775001323845958999 11991303 11 15068629317834034283 12082328 90 12829205569083052177 12166972 35 17822009830494020988 125118 31 8862941689074689710 13533116 47 16988840554552138758 13553643 44 18270421420030475006 13668630 136 18412826888898358077 13673619 4 18333447646863238805 13685833 64 18273216378961411372 13782708 43 18260544528430542824 13835254 42 17988362569124138088 14344974 204 18198341965094183615 14347424 109 15626219109842957226 14556957 393 15068623734292231423 14856354 85 17632296830784266317 15119646 104 16272212959848104214 15183329 4 18186239532757348722 15352257 5 18343587334551899966 15419008 145 14189303604035932106 15419008 91 18265873848543485468 15461852 350 9007052483726238073 15510794 2 18341325622380534444 18927931 339 17967533480907395191 20105231 36 18334866008230963090 21130935 74 17632577166846031582 21150785 3 15719116863699064748 21315759 40 17489585693013099901 21792934 111 11311786025287312924 2303208 19 18413387614306821884 23081809 10 15195273249107363180 23522609 53 18042713674551802997 23559900 14 17313944268570246893 23569943 247 17910120114510316498 2748736 6 11024102140405066162 445580 167 15647060377899869004 504579 68 16732986422802094165 5265222 85 13551482492304884009 5470011 282 15429753981854396987 70634741 139 13912906262190337073 9831232 110 18410856512959814838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 28.73 2.13 1.73 0.46 0.76 -0.28 11.17 -1.3 1.31 0.77 1.34 0.32 2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 32 6 22 21 18 7 11 31 24 15 20 5 2 4 35 14 10 23 29 30 17 27 33 12 8 19 25 26 13 9 3 28 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 1.45 19 0.66 2 -0.43 20 0.34 21 0.57 22 0.36 23 0.36 26 0.12 27 -0.01 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 5 -0.65 57 0.37 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.85 8 -0.55 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 22 23 24 25 rings 6 10 11 12 16 17 18 rings 6 26 27 28 29 30 31 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings 31 0 0 0 0 0 0 0 1 2