3001662 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 24 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 42 22 26 23 26 19 27 21 28 24 29 25 30 9 10 14 11 15 31 13 32 33 12 34 35 16 18 17 20 36 37 38 39 40 41 17 19 21 22 43 23 24 44 25 23 25 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 10 9 14 2 1 9 8 15 11 31 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 0.0417 -5.0497 -3.9018 -1.0955 0.6763 4.6783 3.3709 0.3393 -0.8828 0.4963 -0.8969 -1.6204 1.2059 1.648 -1.0339 -0.9364 0.5275 -3.0231 -1.6817 2.6038 1.2821 -3.7048 -3.0514 3.3277 2.6664 -5.1682 -0.9972 0.5861 5.4767 4.1167 -1.7856 -0.4816 1.047 0.1107 -1.4225 1.9306 1.5892 2.4678 -1.0585 -0.2279 -1.9779 0.2149 -3.5604 3.1357 -5.8195 -5.6313 -1.9935 -0.4573 -0.4441 0.0113 1.5824 0.0716 5.2568 5.3056 6.5284 4.0955 3.69 5.1595 -4.2998 0.5372 2.2849 2.3095 2.2774 0.4213 2.3957 -3.2303 -3.173 -1.9571 -1.9673 -0.776 -0.7715 -3.63 -4.4677 0.25 0.2424 -0.7233 1.3169 -0.6804 1.3007 0.3384 1.3322 0.3757 1.3658 1.7747 2.1085 2.0495 -0.2236 3.2188 -3.1371 -1.6523 -2.2318 -1.6974 -2.2292 -2.9292 -4.6313 -3.6858 -5.3595 -4.5796 -4.452 -5.1519 -1.5045 -1.4486 1.61 2.5247 2.0805 1.1845 2.9496 2.8674 2.0406 1.1079 -1.2955 0.2233 -0.0892 4.2416 3.2286 2.8912 -1.4641 0.4346 -0.7609 -1.1822 1.2137 -0.5658 0.8631 -0.538 0.4343 -1.4146 1.3975 0.8022 -0.7928 0.1616 1.2561 0.094 -0.0818 0.9426 -0.4548 -0.9483 0.4678 0.3894 -0.2912 -0.3987 0.3138 -0.2964 -2.5904 2.6151 0.4248 -0.0307 -0.1938 -1.8104 -2.3273 1.7305 2.3265 0.9522 0.6017 -0.5641 0.624 1.9882 1.8134 -1.0311 1.4719 -1.5067 -1.1625 0.3551 -3.0426 -2.819 -3.0175 3.0582 3.0682 2.8308 0.4553 1.4093 0.1577 0.3573 -1.0399 -0.061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DCD3E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.5063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409174285459378245 10675989 125 18269839705375058009 107951 10 17821453468956615330 1100329 8 18342453755923799410 11370993 70 18410576188591292121 11421498 54 16415203313179582019 11578080 2 17842834705721041120 12035758 1 18412268367024662016 12156800 1 17555692755327526571 12236239 1 15719398330049333149 12730499 353 18411427176917040425 12788726 201 17834657667203250147 13004483 165 17693647525992883398 13140716 1 18200028590360529194 13402501 40 18336270037561079558 14787075 74 18202282554347406965 15230672 131 18336550512960527236 15324884 4 18190485885160159107 15664445 248 17479744819110750591 16728300 4 17462822317325687522 17980427 26 17843936257310601937 19591789 44 18340486759016514190 21033648 29 18341889748659818256 21421861 104 17837222480122759929 23419403 2 17613200340649330547 23559900 14 18336831871033948446 238 59 18048566293203808701 3298306 158 18338237068285037470 3383291 50 18128816336176895150 3524813 1 18410860966297438249 4058900 60 18339094704345025096 495365 180 18272358755222563745 5265222 85 18189633786152130830 57527295 17 17770475579351827397 57527585 103 16022032064034087627 5845 1 16756033573626098485 70251023 43 17199404589469854495 81228 2 17832119990092104319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.3 7.79 4.95 1.62 0.76 5.5 0 -6.27 -0.27 0.23 0.02 -0.12 -0.46 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 2 5 4 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.14 11 0.14 12 -0.14 13 -0.14 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 42 0.4 43 0.15 44 0.15 5 -0.36 6 -0.36 7 -0.36 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 3 22 23 26 rings 6 12 16 18 19 22 23 rings 6 13 17 20 21 24 25 rings 30 2 2 0 0 0 0 0 1 1