219095 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 17 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 13 22 15 25 20 21 20 10 11 31 14 16 9 10 12 11 13 16 17 14 15 18 20 32 33 34 19 35 19 36 37 23 24 38 26 27 39 40 41 42 43 44 45 46 47 28 48 29 49 30 50 30 51 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -5.9294 -1.8677 0.9477 4.0303 3.3356 0.4073 3.1933 0.5775 -0.7233 1.2567 -0.7993 1.2403 -1.8457 2.5382 0.642 2.558 -1.9419 -2.9954 -3.0407 3.3187 5.2675 -2.8236 6.1809 5.8954 0.4178 -3.0402 -3.5453 -4.005 -4.5101 -4.7399 0.6369 1.1055 -0.395 3.1053 -1.9777 -3.8686 -3.9423 5.0588 7.1731 5.7919 6.2968 6.8351 5.2105 6.0908 0.6832 -0.6711 0.8506 -2.4682 -3.3682 -4.1704 -5.0751 -3.3388 -0.1457 -1.2309 -1.235 -1.7751 3.6352 1.3038 1.4355 1.8622 2.5637 3.2387 0.1985 1.2019 0.2073 -1.0918 2.4981 3.9898 1.9398 3.3131 -1.0205 -1.9434 -0.8954 -1.184 -2.114 -2.4373 -0.6855 -1.8429 -1.444 -2.6015 -2.4021 4.5854 -1.9331 -1.2123 3.3591 5.0596 1.4553 3.8687 -2.9418 -1.6455 -1.1606 -0.142 -2.6717 -2.6476 -1.1406 -2.4903 -2.4565 -3.3032 0.0394 -1.9993 -1.2809 -3.3445 1.7414 -1.0489 -1.65 -0.3887 1.7383 0.4856 1.1242 0.1574 -0.2589 0.616 -0.042 0.1876 -0.8016 0.6806 -0.2685 1.0969 -0.3405 -1.1047 -0.8769 0.7588 -0.2571 -0.3932 0.6929 -1.6319 -2.1822 0.9588 -1.1007 1.6217 -0.4379 0.9234 0.7422 0.2618 -0.0053 1.4577 -0.1639 -1.5356 -1.122 0.1469 0.7328 1.7152 0.3739 -1.576 -2.2996 -2.0953 -3.2414 -2.0962 -1.6718 1.5302 -2.1607 2.6836 -0.995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000357D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16683156242405135844 10906281 52 17912362035265958188 10928967 22 18411698802943793982 11991303 11 17896314711025661061 12107183 9 18341345426954687571 12422481 6 18202570596540122843 12553582 1 18121210154588678397 12633257 1 18342470209837840425 12788726 201 18260828172645820058 12988421 55 16624014006031595016 13140716 1 18342168947340693953 13540713 4 18340188752948506472 13631057 29 18114183021346656594 13690498 29 18409453565960729198 13726171 33 18198366008378699628 13785724 45 18264781016163899715 14117953 113 18201714060013544807 14251757 5 18122623856001289212 14363568 33 18198624522148691192 14790565 3 17037817513479628629 14848178 96 9617865809579503386 15064986 96 17845954990823527591 15324884 4 18127947807156483816 20739085 24 18198916987904066103 20775530 9 18335133219858082499 221490 88 18411693284290100728 22182313 1 18271789234338561464 23466295 7 18337677408155206705 23559900 14 18197760155822807392 3737641 26 18337393862798530977 437795 150 17840891589982246854 5309563 4 18335420218421750955 56633871 153 18270683211572350959 57816373 69 18194975251915731547 9709674 26 18268972263583090269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.82 11.58 5.03 1.62 6.22 3.81 -0.19 -14.53 2.49 -3.69 -0.09 -0.21 -1.08 3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 23 20 19 16 14 27 13 17 22 9 21 18 2 24 10 26 7 28 3 5 15 11 6 4 8 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 -0.15 11 -0.15 12 -0.14 13 0.08 14 0.4 15 0.42 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.63 21 0.28 22 0.08 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 0.27 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.43 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.03 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 21 23 24 hydrophobe 5 6 8 9 10 11 rings 6 22 26 27 28 29 30 rings 6 7 8 10 12 14 16 rings 6 9 11 13 17 18 19 rings 30 0 0 0 0 0 0 0 1 3