929524 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 8 8 7 7 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 13 18 21 7 8 23 6 13 27 7 9 7 10 22 9 11 12 24 25 26 14 28 15 29 16 15 30 31 17 32 18 33 19 20 34 21 35 36 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 6 4 10 7 22 2 1 16 13 32 17 33 18 2 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 1.7039 4.7339 -2.9446 0.2726 -2.5757 -0.9432 -2.1411 -3.9654 -3.7129 -0.9544 -5.0549 -4.5887 1.4897 -5.9163 -5.6892 2.5621 3.8143 4.9013 6.1849 6.8749 5.9488 -0.8694 -2.8136 -0.9599 -0.0726 -1.8463 0.2089 -5.2291 -4.421 -6.7788 -6.3765 2.2978 4.0458 6.592 7.9169 5.9927 -2.4128 1.5385 -0.8077 -0.8838 -0.0097 -1.6822 -0.8243 0.0766 0.5611 -2.6987 0.4818 1.5067 -1.3299 1.4236 1.928 -0.3157 -0.5711 0.3509 0.1736 1.3483 2.147 -2.2654 -1.3488 -2.19 -3.3474 -3.3326 0.0219 0.0887 1.9048 1.7688 2.659 0.6191 -1.5157 -0.6827 1.5834 3.1239 -0.6823 0.4335 -0.9411 0.3211 1.1004 0.2287 0.165 -0.7037 0.5767 1.3862 -1.4755 1.1363 -0.1475 -0.9031 0.3795 0.071 -0.3372 -0.1827 -0.6071 -0.2238 0.4056 -0.6991 -1.7856 2.3572 1.3553 1.3351 0.7781 -2.4707 2.1319 -1.4678 0.7976 0.555 -0.8233 -1.1266 -0.3858 0.8645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E2EF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.4945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16226055495620112276 10014705 185 18410293648594612882 10319926 262 14707491318066711851 10740516 88 12462130386794367405 11089746 13 18343861139449696882 12403259 118 16298677122592138207 12596602 18 14129061422026814588 12633257 1 17240767336733605166 13103583 49 13334735712953753382 13402501 40 18408319990889767284 13540713 4 18264512657501353354 13551218 46 10665224847686594697 13631057 29 18336541738063428919 13668630 136 12175615183628618005 13690498 29 16987421204857062951 13862211 1 10015865371087387924 13955234 65 17752765732345970131 14123256 34 10087639320952756836 14251764 30 9151175350607123692 14528608 73 17989201551580657380 14556957 393 14979407269444897576 14950920 106 14201407109216466421 15183329 4 18201720639644653800 15188451 53 13695880263490368857 15348495 7 15792022211483491908 15716309 27 8286199452803427852 17780758 139 12179839503086343119 17870717 6 14476955675968348685 18335252 98 18342179973566091567 18608769 82 18340208604819871363 190975 80 8069738560716266804 193927 3 11312053266204529223 19784866 240 11023817388790321299 20281389 69 18114179735527642444 20398071 356 8790619121314183976 21033648 29 17096086871148428207 21298829 104 18411421666179445005 21307412 95 12607391197118577981 21401589 2 18260274057418560067 21585483 132 13613145209352423028 21774942 28 17703513186710752080 22765269 38 18187640280669628349 22950370 63 8502377741429489790 23198884 109 17847061069303370333 23424784 1240 11242511316855310712 23559900 14 13901606563684687899 270888 7 18410011013797280313 2748736 6 18411412943137439216 2767999 5 18334573546975263932 2838139 119 18343300349274280612 2916195 48 18334577936479222171 3014063 24 7997677676354036681 312425 54 12324246065653788509 314194 84 9079107873986487094 33382 64 7853581210272550628 351380 3 9583517611814988452 3663271 9 13118008794481297188 444735 86 11455625248793329692 465052 167 8286198362366934080 5104073 3 17967813851497899554 5385378 56 17968093071759048218 543368 44 18342174445700244245 56616090 284 13326853348485757015 5718773 13 9078816477899696929 59682541 52 16415477121523572788 5969126 39 18122906692778726719 77188 2 17326325533249368202 7970288 3 9799399023474453797 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 18.25 2.38 1.11 15.02 0.69 0 -15.46 2.4 0.25 -0.58 -1.32 0.05 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 882.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 9 14 13 7 2 4 5 8 3 12 15 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 11 -0.15 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.11 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 -0.01 23 0.27 27 0.37 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 5 -0.57 6 0.48 7 0.01 8 -0.15 9 0.23 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 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 7 cation 5 2 18 19 20 21 rings 5 3 5 7 8 9 rings 6 8 9 11 12 14 15 rings 21 1 1 0 1 1 0 0 1 2