2208876 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 17 13 20 10 26 11 27 7 17 30 8 17 32 9 12 15 16 10 28 11 14 14 29 18 19 31 18 33 19 34 35 36 21 22 23 37 24 38 25 39 25 40 41 42 43 44 45 46 47 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 36 37 38 39 40 41 42 43 44 45 46 47 -2.6387 4.9615 -5.9449 -5.6838 -1.3977 -0.0711 -2.4945 1.1952 -3.6883 -4.7682 -4.6371 -2.3464 3.7264 -3.4261 1.3385 2.3172 -1.3487 2.6042 3.5829 5.0985 4.5122 5.818 4.6497 5.9556 5.3715 -6.8925 -5.7934 -3.8033 -1.4084 -0.5479 -3.3171 -0.0578 0.5285 2.2199 2.693 4.4534 3.9655 6.2728 4.1996 6.5177 5.4798 -7.7776 -6.4769 -7.1904 -6.6793 -4.914 -5.911 3.4406 0.7192 -0.0444 -2.4912 1.0243 2.9745 0.1278 2.4078 0.4883 -0.3933 -1.6211 -1.086 1.2721 -1.9674 1.1818 3.0658 2.4044 0.614 2.4981 -0.6312 -1.1495 -1.4265 -2.5097 -2.7867 -3.3283 0.6544 -3.4378 1.4016 -1.3655 0.5685 -2.922 3.9632 0.679 4.021 -0.3183 3.0151 -0.529 -1.0063 -2.9307 -3.4242 -4.3871 0.8556 1.6084 0.0463 -4.0529 -4.0891 -2.9274 -0.5326 0.456 0.959 -0.3331 -0.1362 -0.1301 -0.1831 0.0176 0.4172 0.368 -0.281 -0.8311 0.311 -0.8804 0.6675 -0.4855 -0.2123 0.8142 -0.3389 0.1811 -0.9593 1.0545 -1.2357 0.778 -0.3671 0.154 0.7282 0.9907 -1.3026 -0.4512 -1.3879 -0.3728 1.1845 -0.9952 1.3661 -0.7332 -1.6634 1.9464 -2.13 1.4542 -0.583 0.7635 -0.1859 -0.706 0.5484 0.7533 1.6893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021B46C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.2071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.715 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17770481330128219647 11135609 12 18411130321314620888 11135926 11 18194672894781206332 11197282 1 18339362963986856278 117089 54 18409458002398896650 11796584 16 18121773933982386888 11963148 33 18265610060563515230 12107183 9 18343030965147785217 12422481 6 17560805407039145238 12633257 1 15625932171056085016 12643181 29 18048871897712826566 13551218 46 18413672413514210629 13690498 29 18041844995692722396 13911852 28 18339076103252382253 14216079 64 18410855430643710905 14251751 18 18340484474541980742 14251764 30 18335422400053737891 14347332 77 18409166593114746812 14420673 8 18411140204181919075 14866123 147 18340207376369573297 15042514 8 18338797797577453373 15183329 4 18201726149681415203 15250474 111 17985538103196222966 15274700 259 17316179356876596501 15361156 5 18188221969344030245 15510800 12 17915177910957685486 15728490 83 18193556666760970818 16120349 21 18270125600046617697 16728300 4 18271807986545720759 16993089 31 17531256114850285187 17492 89 18410290303136868644 17909252 39 18339361972049689584 1813 80 17967531298241635316 19301679 30 18339647832187658171 1979834 28 17274830129774286662 20403669 9 18412546479432375958 22950370 63 18336547239314817049 23424784 1240 18129664068136373414 23559900 14 18412537735089808577 2748736 6 9799690363895857674 3680242 22 18341058483561708487 4394409 98 16097117623000369070 439807 62 18261676965678556122 44062 13 18263361383000890380 46194498 28 17677605531273886932 50009960 94 18189594194506059434 5104073 3 18130515240206393905 513202 73 18261680290205042833 56633871 153 18342175592124098991 6201460 15 16885809507064474530 6422251 121 18188771634874506267 7970288 3 18337951324058145395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 17.94 4.71 0.98 4.45 0.08 0.04 -16.59 -2.39 -0.8 0.59 -0.46 -0.37 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 49 35 11 59 32 19 46 54 4 61 33 58 57 42 10 26 44 37 6 14 17 55 25 20 12 52 39 7 15 22 24 40 48 56 5 45 47 18 27 9 3 51 13 8 50 23 53 41 34 2 28 16 31 43 38 29 36 30 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.38 10 0.08 11 0.08 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.5 18 -0.15 19 -0.15 2 -0.17 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.37 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 20 21 22 23 24 25 rings 6 7 9 10 11 12 14 rings 6 8 13 15 16 18 19 rings 27 0 0 0 0 0 0 0 1 3