2952208 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 54 55 56 16 16 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 19 19 19 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 14 15 20 17 24 18 28 17 22 31 23 32 18 21 14 20 36 20 21 37 13 15 16 14 17 18 33 34 35 21 22 23 25 26 29 38 39 27 40 27 41 42 30 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 49 50 51 52 53 54 55 56 2.8166 0.3533 0.4168 5.5023 2.1228 -4.4769 -3.5072 6.5297 -2.1306 0.3609 -1.6871 3.7872 2.3716 1.7216 4.1652 4.7428 1.6653 5.4756 -3.9572 -0.2876 -2.5363 -4.8807 -4.3926 -0.3405 -6.2396 -5.7514 -6.6749 6.7855 -1.176 6.5945 -4.1568 -3.2162 5.1274 4.291 5.5895 -0.2396 -2.1556 0.3023 -0.995 -6.9651 -6.0979 -7.733 7.305 7.3747 -1.8147 -0.54 -1.8079 7.5574 5.9898 6.0582 -3.8661 -3.3188 -5.0279 -2.476 -2.798 -4.1186 1.0812 2.1154 -2.5634 1.9827 -3.7749 -1.607 2.8247 -0.0458 -0.629 0.0804 1.0631 -1.2745 -1.4318 -0.2298 0.0419 -2.3972 -2.6824 0.6096 0.601 1.042 0.2748 -0.3584 1.8725 -3.7688 -0.0463 2.1846 1.2253 2.6178 -3.9908 4.1072 -1.8045 2.8803 -2.7269 -3.2576 -2.1136 -0.6517 1.7653 -4.6293 -3.6281 -0.7888 3.1733 1.4682 2.4283 2.2089 -4.8712 -4.1313 -3.1207 4.6249 4.5256 4.3098 -2.8496 -1.1672 -1.599 3.6682 1.9309 3.1244 -0.1265 -1.9853 0.8659 -0.133 -0.0711 -0.7057 0.8604 0.1583 0.8667 -0.0982 -0.6928 0.2032 0.1673 -0.0069 0.0548 0.3795 0.2946 0.0358 0.0774 -0.863 0.1205 -0.3374 0.4506 1.0221 -0.3792 0.4088 -0.0061 -0.1611 -0.2206 -0.3528 -2.0811 2.2551 -0.591 0.8803 1.0116 0.2702 -1.2614 1.2381 1.8884 -0.7005 0.6974 -0.0386 0.7845 -0.9891 -0.1075 -1.1005 -0.4227 -0.3791 0.4585 -1.2858 -2.2182 -2.3799 -2.7115 2.4189 2.6041 2.8245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D0C1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.1421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17688589356542444546 10595046 47 18341892961779982745 10906281 52 17895211994676743156 11135609 187 18261381270360222613 11513181 2 18131631149772439015 11578080 2 17487034899352174290 12107183 9 17333937452521625073 12236239 1 18341330007589531893 12596602 18 18272370824281203361 12788726 201 17345470376394193753 12925494 130 18052253192501524816 1361 2 18334014990915791648 13631057 29 18272082855662022863 14394314 77 18410295813717481781 14790565 3 18410015395112334544 14840074 17 17968098599038937007 16112460 7 18408319978278697762 16993438 75 18189060961431463443 18608769 82 18337113479614296171 20511986 3 18338506444560375765 23559900 14 18341322371238523897 335352 9 18409170996732780382 34797466 226 17846505811262128725 3633792 109 18263918853266982725 4073 2 18260552263603235970 5758199 1 18409730694668172556 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.2 16.98 4.84 1.25 5.7 2.19 0.16 -13.57 0.2 3.52 -0.72 -1.35 -0.46 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 1 6 3 9 8 7 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.49 11 -0.49 12 -0.18 13 -0.09 14 0.1 15 -0.05 16 0.18 17 0.81 18 0.81 19 0.09 2 -0.38 20 0.5 21 0.54 22 0.08 23 0.08 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.43 31 0.28 32 0.28 36 0.37 37 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 11 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 15 rings 6 19 22 23 25 26 27 rings 32 0 0 0 0 0 0 0 1 14