25047719 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 7 7 7 7 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 1 1 1 1 1 1 1 1 3 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 5 7 8 6 9 10 11 13 22 12 13 23 11 24 25 12 26 27 14 15 28 16 17 29 18 19 30 20 21 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 23 61 62 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.7796 3.0896 -0.4618 1.6453 -2.3331 3.0994 -4.2714 -4.1551 4.381 2.7687 -1.8966 2.938 0.4283 -4.4458 -3.3093 -5.6096 -3.9389 5.5182 4.4264 2.7596 1.4189 0.1967 1.5311 -1.7596 -1.995 2.2191 3.9179 -5.2723 -3.5662 4.547 3.5059 -2.165 -2.386 3.7679 2.8199 0.1997 -3.5071 -5.1417 -4.8643 -2.6982 -2.579 -3.8912 -6.3197 -5.7726 -5.8711 -4.5686 -2.8865 -4.2578 5.6551 5.4548 6.4615 4.8215 3.4779 5.1406 2.2534 3.7623 2.2221 0.6677 1.4793 1.0237 -0.3828 2.4183 -0.1615 0.7699 -1.8716 -1.7617 -0.2928 0.0487 0.9521 0.0293 0.636 2.1805 -1.7129 -1.4519 -1.4328 0.4886 2.1337 -0.3857 1.4826 0.7305 -0.69 2.9291 2.2932 -2.4915 -2.4218 0.4003 -0.1296 0.2887 0.2685 1.2718 -0.6112 1.389 2.6714 -1.9838 -2.4409 -1.9874 -1.9284 -0.9164 0.1787 -0.3564 1.2972 2.1797 2.2363 3.065 0.2607 -1.4146 -0.3516 2.2328 1.7699 1.5561 -0.1721 1.6093 0.8424 -1.5393 -0.919 -0.5769 2.3605 3.2025 3.88 1.6258 2.1133 3.3122 -2.9085 -2.7866 0.1769 -0.0726 0.0595 -0.3911 0.3076 -1.3447 0.9903 -1.2251 0.6006 -0.2871 -0.0515 -1.1032 -0.8364 2.433 0.9064 -1.4223 -1.6377 -0.4127 1.3532 1.0428 -0.9886 1.094 0.8088 -0.318 1.3384 -1.9449 -2.0358 0.6785 -1.8908 1.3725 -0.9355 -1.0783 0.6075 -0.6591 -2.0878 -1.7552 2.9035 2.4887 3.0433 1.8194 0.1107 0.9137 -0.8977 -1.0818 -2.4863 -1.154 -1.699 -2.6895 -1.0185 -1.0622 0.1385 0.7993 1.8414 2.1819 1.8315 1.3854 0.9446 -0.5509 -2.0665 -0.8943 1.8951 1.2879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E32A700000025 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.8223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12633257 1 18408886260826073364 12670546 177 13686299084352723898 12778500 126 13696137445683511389 13103583 49 14056995005698383335 13402501 40 18187918469611684284 13583140 156 17458062685870068355 14251764 3 17603587434931018073 14251764 30 13407058268673590672 14251764 38 18270962465422877897 14466204 15 18336255795855850848 14848178 96 18409168848019965708 15081414 286 18339092510106808244 15238133 3 18187927331183743660 1601671 61 18411985767489153756 18186145 218 18338809930838459087 20554085 129 15792278308199629021 21033648 29 17603873243724889927 21095088 737 18411693301648882727 21315763 76 18341038662477411669 21475661 188 18334286604452256180 21864079 5 18199475359591051113 22749437 52 18340771528264880297 23379529 103 11460349850373966824 23557571 272 16128658560977220251 2838139 119 18060138743570555552 3459 110 18115606966245712907 392239 28 18263099837057347747 46194498 28 14188994739851976947 474 4 18409447011534751347 508706 21 17968377845223111045 6328613 192 18264212581785674596 8509985 295 18187070759622017842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.41 11.94 3 1.7 4.53 0.35 -0.33 4.18 0.21 -1.71 -0.51 1.61 0.25 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 37 42 31 21 2 40 20 41 6 29 7 44 35 8 25 27 28 46 15 18 43 12 36 22 30 9 1 32 23 14 39 10 4 24 17 45 16 13 34 26 3 33 11 5 38 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.81 10 0.27 11 0.51 12 0.51 13 0.65 2 -0.81 22 0.2 23 0.2 3 -0.76 36 0.15 4 -0.76 5 0.27 6 0.27 61 0.15 62 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 2 cation 3 10 20 21 hydrophobe 3 3 4 13 cation 3 7 14 15 hydrophobe 3 8 16 17 hydrophobe 3 9 18 19 hydrophobe 5 3 4 13 22 23 rings 23 0 0 0 0 0 0 0 1 1