60182800 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 16 8 8 8 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 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 3 4 5 13 11 37 8 9 14 8 9 10 26 11 27 14 28 12 15 29 30 16 18 20 31 32 21 33 17 22 19 34 35 25 36 23 38 39 40 41 42 25 43 24 44 24 45 46 47 48 49 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 10 9 26 2 1 8 5 7 11 27 1 1 9 5 14 7 28 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 3.8794 -0.2485 4.3117 4.1272 2.2081 1.3209 0.0992 1.147 1.2936 -0.9628 0.994 -2.3241 4.5224 1.3088 -0.53 -2.8128 -2.958 -3.2528 -3.0617 6.0307 -1.4587 -3.1243 -4.0528 -3.6364 -2.8201 -0.3484 1.3644 1.5597 1.7997 0.992 4.2066 4.0923 0.5233 -3.8547 -2.1044 -4.3176 -0.3236 -2.0749 -3.3724 6.363 6.4917 6.4071 -1.1221 -3.003 -4.1296 -5.0502 -2.8486 -4.4921 -3.5431 0.2086 -0.1032 0.2819 1.2827 -0.1721 -1.7907 0.1936 0.3804 0.1345 1.3061 -0.4311 1.0078 -1.2893 -0.9342 2.6227 -0.3829 -1.2285 2.0261 -2.7272 -1.2502 3.6412 -0.8696 -2.9887 -2.2611 3.3429 -0.8076 1.4309 1.0981 -0.2146 -1.5062 -2.1198 -1.4121 2.8833 -0.9017 -1.0682 1.8107 -0.6451 -3.1182 -3.2604 -0.4212 -1.1229 -2.1817 4.6666 -0.2448 -4.0643 -2.6493 -2.8311 -2.2211 4.136 0.2941 3.0525 1.6717 -0.6413 0.2628 -2.654 0.0702 1.1786 -0.8948 -0.1682 2.4426 -0.225 -0.4053 -1.8713 -0.326 -0.0593 -1.3047 -0.4396 -1.0085 -0.5086 -0.5405 1.1573 0.1185 1.3958 -0.5973 0.1631 1.4172 -1.347 3.1509 2.2332 0.2331 -1.402 -0.2819 -1.8465 -1.9744 -0.487 3.8564 -0.7291 -1.914 -1.1418 0.4761 -0.9424 -0.6623 2.0391 0.3136 -0.1888 1.9031 2.0793 -0.7642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396511000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18413390926106902837 11578080 2 17771940192567857576 121448 382 17023180560796110409 12363563 72 18190181372437984131 12422481 6 18130804372714394111 12553582 1 18194980740735372807 12633257 1 15768662060580989519 12788726 201 18188208822812958890 13009979 54 17555470770533267067 13583140 156 18130214974737252054 14787075 74 17607244547912299832 15099037 37 18412262852323511853 17349148 13 17240770596735036786 17492 89 18335142011962098878 1813 80 18196671785218338775 18927931 339 18409736153249644846 23402539 116 18040719147673159236 23493267 7 18268139860276553576 23557571 272 18340774740794909964 23559900 14 18195808475649348110 23598288 3 18187662288272178021 44062 13 18267305340010562966 57100710 210 18408882940821680238 633830 44 17458352888394488244 70251023 43 17975688704479596331 7970288 3 18192993944435924595 81228 2 18412823565348317837 9709674 26 18198625432243551254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 9.13 3.55 2.01 11.48 1.88 0.78 -4.76 -0.44 -5.3 -1.02 0.57 -1.02 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 14 4 37 28 36 27 15 10 32 40 24 34 30 17 29 5 6 39 26 38 25 8 13 19 16 7 11 35 20 12 33 3 18 31 9 2 22 21 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.33 10 -0.11 11 0.28 12 0.03 13 0.11 14 0.38 15 -0.15 16 -0.17 17 0.14 18 -0.15 2 -0.68 21 -0.15 22 -0.29 24 0.14 25 -0.15 3 -0.65 33 0.15 36 0.15 37 0.4 4 -0.65 43 0.15 44 0.15 49 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 15 18 21 25 rings 6 16 17 19 22 23 24 rings 25 3 3 0 0 0 0 0 1 1