56656258 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 8 7 7 7 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 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 2 3 3 4 4 4 5 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 31 34 34 34 29 34 7 10 13 10 21 14 21 35 32 33 8 11 9 12 10 14 17 18 19 20 15 16 22 23 36 24 37 25 38 26 39 27 40 28 41 42 32 33 29 43 29 44 30 45 30 46 31 47 31 48 49 50 51 52 53 1 1 1 1 1 1 2 1 1 1 3 3 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 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 48 49 50 51 52 53 -6.4778 -0.9555 -0.4329 1.9511 5.4734 4.2155 -0.2685 1.0847 1.21 -0.0633 -0.9417 2.0791 -2.3483 2.3282 -2.9642 -3.1201 -0.7476 -1.7819 2.5813 2.5419 0.6191 3.6176 -4.3519 -4.5079 -1.3938 -2.4281 3.5464 3.507 -5.1237 -2.2341 4.0093 4.6383 3.9445 -7.2058 2.6799 -2.3814 -2.6597 -0.1259 -1.9347 2.2258 2.1616 0.5019 -4.8263 -5.0462 -1.2488 -3.0798 3.935 3.866 -2.7381 4.7593 -8.2667 -7.0891 -6.947 1.2881 0.7317 3.0812 3.4663 3.5429 -0.7678 -0.4594 -0.1855 1.2182 1.769 -1.7464 -1.2235 0.8727 2.1227 1.5622 0.3221 -2.6626 -2.0659 -1.7039 -1.7502 3.8526 1.746 1.7012 0.461 -3.8983 -3.3015 -2.711 -2.7574 1.1507 -4.2178 -3.2377 2.7375 0.3605 0.702 4.1709 1.9894 -0.2031 -2.4266 -1.3754 -1.3098 -1.3883 4.9479 2.2375 0.0124 -4.6087 -3.5517 -3.0877 -3.169 -5.1795 -4.0233 0.9066 -0.3869 1.1645 0.118 0.0348 -0.0184 -0.0659 -0.1256 -0.0247 0.046 0.018 -0.0106 0.0003 0.0802 0.0208 0.0552 -0.0462 1.0995 -0.9679 -0.9536 1.1467 1.2302 -1.1849 -0.0509 -0.0605 1.1209 -0.9468 -0.9209 1.1794 1.2339 -1.1814 0.0977 0.1456 0.0281 -0.0962 -0.0407 -0.9602 -0.0916 1.912 -1.8012 -1.8122 1.9725 2.1802 -2.1382 -0.0698 1.9381 -1.7746 -1.7295 2.0114 2.1757 -2.1203 0.1707 0.0309 -0.7828 -0.9796 -1.9187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360818200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 235.0438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17756451587179253299 10411042 1 18050284765780845806 1100329 8 18408881806765912282 11135609 187 18411973694183721021 11578080 2 17314764430755149902 12236239 1 18060417985412692193 12788726 201 18123195606416143670 13140716 1 18408045095850284034 1361 2 18340485573895651907 13782708 43 17822019675428631027 14178342 30 18196642111310532832 14725015 67 18120648029068310122 14790565 3 18267872692142211657 15439362 3 18410006676355948581 15927050 60 18339643455025276423 16112460 7 18342471322408274673 19319366 153 17749963137568439034 19591789 44 18194403290444806561 20028762 73 18129094520838898383 20642791 35 18410018715427717150 20739085 24 18121244007368405537 20775438 99 18272362083864793679 21033648 144 18335132115887918509 21033648 29 17167855332219867629 22311459 1 18410576146606820852 23559900 14 18412546475359383374 283562 15 17979357451893579233 3178227 256 18336837386315340803 335352 9 18410857655621484436 3383291 50 17903354814595157106 34934 24 18409727404511811456 3633792 109 18339072706313793301 460360 51 18262534674842327371 469060 322 17836937693742056136 6669772 16 18187358839884065523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.93 11.24 5.58 1.08 11.21 1.42 0.07 -5.1 -1.13 -3.48 0.05 0.37 0.63 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1534.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.36 10 -0.03 11 0.05 12 0.05 13 -0.02 14 0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.44 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.58 30 -0.15 31 -0.15 32 0.49 33 0.49 34 0.28 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.06 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 6 -0.56 7 -0.2 8 -0.05 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 3 3 4 21 cation 5 2 7 8 9 10 rings 6 11 17 18 25 26 30 rings 6 12 19 20 27 28 31 rings 6 13 15 16 23 24 29 rings 6 3 4 9 10 14 21 rings 34 0 0 0 0 0 0 0 1 4