60062486 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 57 58 59 60 61 62 16 8 8 8 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 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 22 23 24 24 25 25 25 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 26 32 16 28 20 30 21 31 22 23 29 9 22 39 10 12 34 11 35 36 13 37 38 15 18 14 17 15 16 19 20 21 40 23 41 24 42 21 25 26 26 43 27 44 45 29 46 47 48 49 50 33 51 52 53 54 55 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 10 12 34 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 57 58 59 60 61 62 6.2952 0.5695 -1.6241 -2.7792 -1.6698 3.8607 -5.1206 -0.6684 0.553 0.358 0.548 1.6975 -0.0152 0.5837 1.7756 0.0328 -1.1454 2.5109 2.9082 -1.092 -1.6785 -1.6795 3.6637 4.2485 -2.8324 4.6206 -3.9752 0.0529 -5.1405 -1.1302 -4.0511 6.6669 -6.3437 0.743 -0.6439 1.0603 0.0956 1.6155 -0.798 -1.6162 2.3086 2.8774 5.0156 -3.2024 -2.4414 -3.6133 -4.356 -1.0234 0.2546 0.5523 -1.6456 -1.3334 -0.0557 -4.826 -4.1567 -4.1837 7.7122 6.5142 6.0341 -6.0553 -6.7501 -7.1129 -0.9753 1.9529 3.5424 3.7258 -3.36 -2.4081 -1.9932 -1.5023 -1.5179 -0.8787 0.6378 -0.9867 1.4272 1.3384 0.4653 2.0503 2.2357 -1.892 1.1383 2.8526 2.9463 -2.432 -1.6494 0.6269 -2.1682 -0.5718 -3.1683 0.9281 -2.8871 4.8609 3.1073 -1.6641 -3.7811 -2.5802 -1.133 -1.3519 0.9661 0.8732 -0.7747 2.3093 -2.9527 2.2255 1.3649 -1.1514 -2.1939 -4.1819 -3.1475 1.0563 -0.0618 1.001 5.2763 5.5005 4.8401 3.8569 2.7368 2.2862 -1.9836 -0.9143 -2.5322 -4.8184 -3.6777 -3.4927 0.8839 1.8915 1.4982 -1.0067 -1.5245 1.9538 1.8715 -0.5547 -1.3338 -2.7273 -2.8631 -0.4696 -1.7112 -0.4374 -0.2447 0.6391 -1.8869 0.1063 0.0384 0.4488 -0.8114 -0.7205 1.0076 0.1845 0.2354 0.6491 0.0919 2.7356 1.027 1.722 -0.8243 -0.7417 0.8728 -1.5456 -3.0989 -3.4269 -3.8077 -2.9671 0.1419 -2.8645 -0.0348 0.1266 -0.0497 0.0527 1.2602 0.2987 -0.9358 2.8882 2.3157 3.7057 2.5923 0.8574 1.9293 -1.0066 0.2003 -1.536 -0.7682 -1.5231 -0.9467 1.0595 -0.1362 1.5946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03947B1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18261690198557717818 10688039 33 18261392312367816311 10764073 3 17417824940775051674 12156800 1 18192739798076746791 12422481 6 18202010949005232019 12788726 201 18410299146484944374 14068700 675 18114465651442735810 14400156 96 17697871828681988467 14787075 74 17913463784666414125 14955137 171 18194692676868061686 15475509 84 18336542811034411591 17980427 23 17272571891767844143 17980427 26 17191496223280066404 20600515 1 17844546580505228807 20721686 124 16961803326938092221 21133410 90 17775281716939122257 22121540 332 14978304360344833672 345986 75 18261376871686659482 3552219 110 18261120720501140140 4058900 60 17691404105855298884 4340502 62 17980753849126301221 4409770 3 18339633460910652855 469060 322 16950840311266943014 58260988 114 18114736028630291650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 642.78 10.89 5.8 2.33 4.17 3.25 -0.36 -13.57 4.54 -9.57 1.58 -0.35 0.67 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1344.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 31 34 48 42 47 29 19 46 14 40 36 21 49 10 28 5 33 32 25 12 38 6 20 9 50 17 44 51 45 13 35 4 37 3 39 15 41 8 26 27 16 11 30 24 18 23 22 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.33 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.57 23 0.54 24 -0.15 25 0.06 26 0.12 27 0.06 28 0.28 29 0.45 3 -0.36 30 0.28 31 0.28 32 0.23 33 0.06 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 23 24 26 rings 7 9 10 11 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 6