70219756 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 11 12 8 14 10 27 12 30 13 33 15 9 15 26 9 10 19 12 20 11 21 13 22 23 24 25 16 28 29 17 18 31 32 34 35 36 37 38 39 1 1 1 1 1 1 1 1 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 1 1 1 1 1 8 2 10 9 19 2 1 9 7 8 12 20 1 1 10 3 8 11 21 1 1 11 1 10 13 22 1 1 12 1 9 4 23 2 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 -2.2468 1.3872 -1.0678 -1.3089 -4.6859 1.5825 0.4856 0.1778 0.1781 -1.0346 -2.3236 -1.1711 -3.5449 2.4598 1.1633 3.7122 1.3275 4.9095 0.1171 0.9523 -0.9226 -2.5049 -1.2077 -3.4442 -3.698 0.1306 -1.2034 2.648 2.2172 -1.9062 3.9301 3.5303 -5.4499 1.6985 2.0464 0.3638 5.7945 5.1329 4.7267 0.6516 -1.2041 -2.653 0.4252 -0.4579 3.1425 1.4412 -0.8824 0.6016 -1.2364 -0.7452 1.0064 -0.9434 -1.3952 2.6416 -1.755 3.323 -1.9605 -1.4917 0.7814 -0.8045 -1.2892 2.0945 -0.3726 -2.0001 1.164 -3.0501 -0.4833 -2.208 0.9986 -0.9638 -2.6629 -0.5905 2.6144 4.1419 3.7241 -2.2189 -1.0507 -2.7722 -0.3009 0.4897 0.8264 -2.4689 0.2091 -0.5835 0.5653 -0.1928 -0.5737 0.6705 -0.001 -1.1748 0.8923 -0.4206 0.4566 0.364 1.7888 -0.5465 -1.1064 -1.3285 1.6713 -0.9376 -1.3028 1.8215 1.1315 1.4757 -0.0508 -0.9957 -1.1155 -2.9784 1.0915 0.9515 0.7959 2.535 1.6972 2.1141 0.0433 -1.1128 -1.2579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F77EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 17632289116363678421 108231 29 18409448046790642458 11680986 33 18044945803393439107 12423570 1 16809279168253052053 12507560 14 18272375260660536735 12716301 132 17096901643302822189 13027679 85 18337389327291908797 14178342 30 17613720735882400035 14817 1 10583116446318963460 16945 1 17828765380653693581 17804303 29 18261401039783832683 17980427 23 17346330245536144265 1813 80 17846506893989169030 18785283 64 18191868048907802336 20510252 161 18191588541099855698 20671657 1 18199753711720388195 21029758 11 18411138000272807075 21041028 32 18201158762858400944 21061003 4 18412260597354995835 21339142 36 18264765472033800750 22182313 1 17823395237046207239 2297311 6 18268161864101224214 2306618 200 17679585528477217494 23175994 123 18341618070492426982 23402539 116 18269550533943111438 23419403 2 18263064617634358877 23557571 272 18268721506845301670 2748010 2 17968921085602928125 3250762 1 18264199395233242606 3286 77 18410578400873807615 43471831 8 17617940674336573346 458136 41 17976554023697603753 7364860 26 18269276922855827696 81228 2 17909844141116731608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.23 6.32 3.52 1.36 2.07 3.65 -0.47 -5.58 0.22 2.75 1.37 -0.4 0.61 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 22 17 3 10 6 24 23 15 11 5 8 2 9 20 18 12 13 7 16 21 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.57 17 0.06 2 -0.56 26 0.37 27 0.4 3 -0.68 30 0.4 33 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 18 5 5 0 0 0 0 0 1 2