9803963 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 16 16 9 9 9 8 8 8 7 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 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 25 26 27 27 27 29 29 29 10 13 11 15 28 28 28 20 29 30 48 30 12 13 11 12 31 32 22 14 18 19 17 23 17 20 27 33 24 34 25 35 26 24 25 28 36 37 38 26 39 40 41 42 43 44 45 30 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 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 48 -0.7684 -4.192 6.5505 5.6766 5.4131 -2.7172 0.3152 -1.6547 0.4738 -1.6387 -3.0529 -0.8181 0.6147 1.8277 -3.7493 -3.5351 -3.881 1.7746 3.0537 -3.0591 4.1736 -1.1982 -3.2746 2.9476 4.2266 -2.9289 -3.681 5.4272 -1.3676 -0.958 -3.2579 -3.2945 -4.2612 0.8522 3.1208 -2.0391 -0.3654 -1.4871 -3.167 2.8963 5.172 -2.5667 -4.3753 -2.7094 -4.0711 -0.6876 -1.2986 0.6086 -1.6773 -2.6085 0.0182 1.4254 1.718 3.1385 5.0542 5.4115 -3.5319 -3.1013 -3.2455 -3.9686 -2.3357 -1.5559 -0.8769 1.2389 -0.1122 -0.1767 -2.1807 1.8202 -0.0469 -5.3 -0.3011 0.5778 -1.4262 1.0502 2.0488 0.7598 3.4485 4.7353 -2.756 -4.304 -0.5568 0.3749 -3.2546 -5.2214 -5.7698 -5.9634 -0.8861 1.6528 -1.9307 1.4905 2.8793 2.4491 1.4539 2.6592 3.5731 5.8916 -0.9209 0.3493 0.1993 -1.2008 0.9378 0.4497 0.4743 -0.6116 0.3828 -0.5262 -0.9267 0.1642 -0.1459 -0.1174 0.3738 -0.7624 -0.782 -0.3189 0.111 0.4129 -0.0633 0.6788 1.549 -0.2919 0.1381 1.5686 -2.0085 -0.0343 0.7913 0.1301 -1.885 -1.0738 -1.6987 -0.4739 0.2675 1.375 1.212 -0.1425 2.4589 -0.4437 0.3167 2.4936 -1.8431 -2.3165 -2.8412 0.4485 1.8767 0.056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009598BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1909 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411417307261574616 10675989 125 17399503538478908365 1100329 8 18195252350193251091 12104220 1 18411694418393380716 12788726 201 18265038292588801571 13561361 72 18198047265949591832 14394314 77 18412267246718965089 14790565 3 18121504557733909358 15320467 1 18411138030406559144 15322535 138 18194675961060521880 15326923 133 17770504450164195616 16992787 43 18339635630771730757 20764821 26 18194689399897308880 20771845 165 18129398106497426246 21796203 349 17686101483233331929 22956985 138 16678098020623688075 25019877 29 16843904155470905903 469060 322 18268165299827037747 4756261 7 17984167897930548601 550186 7 18272661138263615278 6036956 94 18335144154687511317 6371009 1 17978206289052502266 6608658 132 18272079539261579246 9981440 41 18263924328753764073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.67 10.72 7.49 1.18 18.38 4.59 -0.1 2.52 -0.37 -5.54 0.6 -1.11 0.37 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 21 23 26 47 11 42 14 5 3 16 43 39 25 29 50 33 7 46 4 12 51 36 10 27 28 6 13 19 30 20 34 41 17 35 8 37 18 9 52 2 38 15 45 22 48 31 44 49 40 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.14 11 0.41 12 0.05 13 0.33 14 0.05 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 0.08 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 1.16 29 0.34 3 -0.34 30 0.66 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.36 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 30 anion 5 1 9 10 12 13 rings 6 14 18 19 21 24 25 rings 6 15 16 17 20 23 26 rings 30 0 0 0 0 0 0 0 1 1