18593117 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 11 24 27 8 11 29 6 9 10 21 7 11 10 12 9 13 14 15 16 30 17 31 18 32 19 33 19 34 18 35 36 37 21 22 23 38 25 39 26 40 25 26 41 42 28 43 44 45 46 47 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 -3.0386 5.7708 -2.2848 -1.8181 -0.4509 -2.364 -2.7465 -1.714 -1.4761 -1.7978 -2.6077 -4.0828 -1.3805 -0.892 -2.1855 -4.4704 -0.7991 -0.5543 -3.5218 1.7285 0.2941 2.4851 2.3307 4.4456 3.8436 3.6892 6.1937 7.4036 -2.4385 -4.8351 -1.5658 -0.6974 -1.4546 -5.5111 -0.5357 -0.1012 -3.8238 -0.1235 2.0294 1.7661 4.4278 4.1246 5.4159 6.4549 8.2157 7.1615 7.7621 -0.0617 0.6441 -2.1079 -0.9005 1.7862 -0.2013 1.2008 -2.8589 -2.24 2.141 -0.7782 1.5749 -4.1983 -2.9863 3.4553 2.8893 -4.9316 -4.3263 3.8295 1.587 1.9202 1.7514 1.1062 0.9546 1.4353 0.79 -0.3918 -1.0829 -2.5539 0.8523 -4.6757 -2.5284 4.1958 3.1802 -5.9738 -4.8978 4.8527 2.2932 2.1246 0.9731 1.5648 0.4447 -1.1532 0.0473 -0.3665 -1.5155 -1.8783 2.3486 0.2809 1.6094 -0.8771 -0.7625 0.0709 -0.2123 0.579 -0.648 -0.6144 1.4564 -0.071 0.7897 -1.6764 -0.8751 -0.3317 -0.2429 -1.4749 -0.7338 0.2876 0.2907 1.448 -0.8751 0.2827 1.4456 -0.8776 -0.6044 -0.0125 2.509 0.235 1.748 -2.6433 -1.1898 -0.2232 -0.088 -2.2797 -0.9372 1.2451 2.3615 -1.7941 2.3526 -1.8106 -0.7433 -1.5735 0.1499 0.964 -0.6719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011BB55D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17690274916779669189 10462674 125 15690652947872979014 10483366 6 18269256011451907239 107951 10 17895480215405315275 10940486 97 18334019423644373412 11014199 57 17905045112058728890 11524674 6 18271519797891034908 11552529 35 17699857524768890000 11720765 8 16835976822979357855 12156800 1 16195593508966925879 12553582 1 17544480116177466247 12643181 29 18410853219300198754 13004483 165 17978219792935972633 13540713 4 17538570907980646757 14659021 117 18047176734208433592 14844126 61 18263917894602805632 14856354 85 16950573155679438184 14866123 147 18411980299605934991 15042514 8 18263928902983604521 15230672 131 18263363582799800670 15439362 3 17615123287502466205 15927050 60 18197491827935519301 16719943 64 18338796706923980174 20028762 73 18341334505084961733 20771845 38 18340774736589984323 21033648 29 18271794701579248256 21133410 230 17829370996691758947 21133410 52 15966795404995324412 21133665 82 18196935475289488222 23598288 3 17969233393870567493 23728640 28 18335977657878851057 238918 7 18340218414176716703 3027735 51 18271795857193826639 3298306 158 18195526978469599503 3383291 50 18410284839738066707 3411729 13 17903915557578381185 3418910 222 16609136011480008202 4015057 19 17489006250085283352 4017518 198 18340483353471692950 4073 2 18410848894336872744 44062 13 18411138065414604850 484985 159 18262506104546139230 5085150 59 18196640818683651586 508706 21 18341619243541024750 513202 73 18261966244146860858 5265222 85 18410017602805003684 5385378 56 18052825741543094833 56633871 153 17980771750275982971 613672 6 17546421836780727866 68570916 9 18189044439673119120 9981440 41 18335989649495950745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 11.04 6.18 1.49 25.33 7.33 -0.46 -5.69 -0.26 -6.86 1.51 -0.51 0.54 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1208.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 21 16 23 2 25 4 20 24 10 11 18 14 6 22 17 9 3 15 12 19 8 7 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.18 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 0.3 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 5 -0.63 6 0.36 7 0.09 8 0.12 9 0.18 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 6 20 22 23 24 25 26 rings 6 3 4 6 8 9 11 rings 6 7 10 12 15 16 19 rings 6 8 9 13 14 17 18 rings 28 0 0 0 0 0 0 0 1 2