67910808 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 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 21 22 22 22 23 23 23 24 24 24 11 18 22 19 23 20 24 7 8 11 9 10 13 10 27 28 9 25 26 29 30 31 32 12 14 33 21 15 34 16 17 19 35 18 36 20 20 37 38 39 40 41 42 43 44 45 46 2 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 3 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 12 11 33 14 34 15 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 37 38 39 40 41 42 43 44 45 46 1.9848 -3.2039 -5.1424 -5.4402 3.2197 5.549 4.507 3.3222 4.2944 5.4595 2.0403 0.7642 6.6385 -0.3172 -1.6591 -2.783 -1.805 -3.075 -4.0529 -4.1989 7.5381 -2.0048 -5.7688 -5.8665 3.6742 2.3554 4.3644 4.9295 4.4485 3.8643 5.0763 6.4443 0.7332 -0.2458 -2.6804 -0.9137 8.3362 -2.2963 -1.4955 -1.3477 -6.6233 -5.0722 -6.1304 -6.9475 -5.3906 -5.6692 2.6836 -2.6168 1.7214 -1.0209 0.716 -0.4689 1.4203 -0.7542 -1.1892 0.9822 1.454 0.7113 -1.1033 1.2968 0.6899 1.4968 -0.6915 -1.2662 0.9223 -0.4594 -1.6273 -3.3685 2.2266 -1.7548 -1.0934 -1.2234 2.5047 1.1823 -2.274 -0.9575 1.3189 1.4439 -0.2502 2.2853 2.5755 -1.2962 -2.0923 -4.4206 -3.1043 -3.295 2.8381 2.8537 1.4065 -1.6215 -1.3986 -2.8209 0.4613 0.0233 -0.574 -0.3287 0.333 -0.6965 0.4211 0.2617 -0.8376 -0.689 0.4026 0.4129 0.0264 -0.1171 -0.1716 -0.3487 -0.0471 -0.0995 -0.4013 -0.2768 0.6233 0.2015 0.6037 0.8171 1.2432 0.0735 0.3805 1.405 -0.803 -1.8197 -1.66 -0.5533 0.9066 -0.5657 -0.4464 0.0608 1.1533 0.2888 1.1347 -0.6718 0.3015 1.1691 1.2318 0.919 1.7375 0.674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C3C9800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.5592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18343293804040131464 11315181 36 17561362876862242256 11524674 6 17560798835823870847 11578080 2 16662592291616653743 11719270 70 18201716229219993982 11796584 16 18413109446808428366 12236239 1 17967817145747903196 12516196 113 17917710197789454160 12596602 18 12823294585597195598 12643181 29 18408879608174991330 12788726 201 17844808087988771728 13402501 40 18341897389627975758 13685833 64 18412266159400915250 13914758 101 15051738530478074801 14251752 14 18041558036327344684 14341114 176 18340490066083348744 14420673 8 18409168800801822459 14617045 38 18408890667330948995 15042514 8 18119813771270610875 15183329 4 18334851684535434761 15196674 1 18411698816117819812 15230672 131 18189330169949589690 15510800 12 17845667941459925958 15537594 2 17749107755600896888 17492 89 18120936371771872143 17844677 252 18412550941429175409 1813 80 17240477043793747821 19489759 90 11959729365554564525 20374829 77 18410291394053085660 21065198 57 18269834375230537217 21267235 1 18335143128774785171 21279426 13 18341334383702387935 2215653 11 18272927211329365893 23035841 295 18334858290390412168 23522609 53 18120686657915454412 23559900 14 18341603867141574704 3004659 81 18333448725780166320 335352 9 18411697656434900453 3383291 50 18412259562616920875 4073 2 18188491410470970944 4214541 1 18411418423309727173 439807 62 18260551134285630994 44062 13 18340205288345541230 465052 167 18273218612402525156 5104073 3 18272932743563741648 559249 180 18411416194121194447 59682541 35 18130492086871281034 59755656 520 18410854335780770757 9709674 26 18194117640743917130 999808 66 17967825972027198147 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 18.28 2.91 0.8 16.02 1.1 0 4.35 -0.62 -2.43 -0.38 0.17 -0.01 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 6 13 25 15 17 23 10 16 18 12 8 7 11 9 20 14 22 19 2 3 27 26 21 24 4 1 5 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 0.37 11 0.62 12 -0.14 13 0.06 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.18 22 0.28 23 0.28 24 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.18 4 -0.36 5 -0.66 6 -0.8 7 0.3 8 0.3 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 6 15 16 17 18 19 20 rings 6 5 6 7 8 9 10 rings 24 0 0 0 1 1 0 0 1 1