67729216 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 8 8 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 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 7 9 18 18 21 44 5 6 27 28 7 29 30 8 31 32 33 34 10 11 12 15 13 35 14 36 17 18 16 37 16 38 19 39 41 20 40 20 42 43 22 23 24 45 25 46 26 47 26 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 -2.1343 -2.0567 -1.0283 0.6227 -0.5278 1.9568 -1.8534 3.0944 -3.2911 3.805 3.4366 -3.3013 4.8579 4.4895 -4.4682 5.2001 -4.4883 -2.0834 -5.6554 -5.6654 0.2533 0.5899 1.1785 1.8518 2.4403 2.7769 0.6758 0.4368 -0.5992 -0.3273 2.1661 1.9002 -2.6497 -1.8036 3.5459 2.8882 5.4099 4.7545 -4.4675 -4.5102 6.0185 -6.5717 -6.5895 -1.1895 -0.0703 0.9294 2.1156 3.1591 3.7595 1.5753 -1.6539 -1.1899 2.0327 2.9982 2.7749 2.2649 1.8354 0.8409 1.236 1.5652 -0.4999 0.3667 0.6958 1.4508 0.0966 -1.2306 -1.1563 0.72 -0.6207 -1.7745 -2.4207 -1.704 -2.9966 -2.2798 -2.9263 1.2818 1.4903 3.7119 3.5695 3.3093 3.5461 2.9903 1.5583 1.4363 2.0233 -0.1017 0.4836 2.4946 -2.2768 -0.582 1.1948 -1.1899 -0.7457 -2.5157 -1.2026 -3.4996 -2.2291 -3.3743 0.2851 -1.6513 0.4061 -0.5006 -0.7773 -0.3958 -0.925 -0.0874 0.3241 -1.1273 1.2376 -0.0605 -0.8423 1.5227 0.758 0.4828 -0.0112 -0.5152 0.8073 0.4227 0.2559 -0.9335 1.2973 -1.0816 1.1494 -0.04 -1.2989 0.4342 0.0526 -1.6908 -1.3313 0.3832 -1.1293 -1.762 -2.1635 2.0564 -1.6518 2.5543 1.0603 -0.3057 0.7047 1.1456 0.4618 1.3078 -1.7836 2.2289 -2.0075 1.9619 -0.155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0409774000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17916866799287805087 11578080 2 16951393322475838943 12422481 6 18122033474444891162 12553582 1 18261664948059712972 12592029 89 18336270119128665041 12633257 1 17677040343452470114 12925494 130 18125720085272747849 13140716 1 18192430989965236328 13402501 40 18410860941018173564 14790565 3 18264216983198926604 14840074 17 18333734649573304349 15274700 259 17605818237552434277 1601671 61 18411135844552431658 17909252 39 17985280577595484102 19319366 153 17386283324604797936 1979834 28 18413388726391985504 20028762 73 18271806894721713695 20691752 17 17169283541420106568 20721686 56 18334863779564656898 20775438 99 17615088154853985021 20905425 154 18266459815547366676 21197605 99 18264777738592462035 22113638 7 18193553587084309636 23559900 14 17984703303678457135 338550 245 18261396611509169852 3680242 22 18333734602365314688 392239 28 18041290936648508883 4093350 32 17345485808179883373 445580 8 18410284835363601140 463206 1 18336828701015800665 465052 167 17748832946334749921 474 4 18334576862516144538 5104073 3 18338249159287597099 513532 50 17917438609943516862 57091435 65 18339077090868331830 59755656 215 18408324362912656460 6287921 2 18200594683523551543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.35 11.36 3.79 1.28 6.61 0.44 0.05 -1.99 2.73 -2.06 -0.85 -0.75 0.16 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.35 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 31 48 59 46 17 16 35 42 25 45 10 53 30 28 57 51 20 4 39 58 43 8 49 54 47 55 13 60 40 5 15 34 2 56 32 36 3 41 21 19 7 44 24 18 12 50 27 52 37 14 9 29 11 23 33 22 26 38 6 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.55 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 6 0.14 7 0.28 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 21 22 23 24 25 26 rings 6 8 10 11 13 14 16 rings 6 9 12 15 17 19 20 rings 26 0 0 0 0 0 0 0 1 2