69861395 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 14 15 16 16 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 13 20 13 15 31 9 20 34 18 25 7 8 12 9 14 10 13 19 11 27 15 18 16 28 17 29 30 17 32 33 22 21 35 23 23 36 24 37 38 26 39 26 40 41 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 1.4198 0.6933 -0.7951 1.5979 -4.2886 1.6141 2.5209 0.3965 2.3145 -0.7512 -1.9761 1.848 0.4055 3.6617 -1.9434 2.9889 3.8958 -3.2428 2.7893 1.3283 2.5558 -3.3058 1.8653 -4.5205 -5.4526 -5.6192 -0.7956 1.1526 4.3792 -2.8011 -0.8398 3.1712 4.784 1.2481 3.3522 2.9564 -2.4464 1.6822 -4.6109 -6.2787 -6.5758 1.8688 -3.9805 1.2595 -1.8667 1.0647 1.4414 0.403 1.2592 -0.9403 0.8589 0.6454 2.6969 1.4904 0.6201 0.8549 2.9141 1.8756 0.2204 -1.278 -3.1562 -2.6018 -0.9814 -3.5139 -1.3399 0.6828 -0.4974 0.6786 3.5184 -0.1779 0.7218 1.4014 3.8917 2.0448 -1.5796 -0.5836 -2.8386 -1.6375 -4.5106 -2.2743 1.3745 -0.7566 -2.4494 1.024 -2.5161 0.8014 -0.0762 0.4278 0.6398 -0.3808 0.0674 0.1972 -0.5584 0.9887 -1.8671 1.4124 -1.8851 1.7614 1.9733 0.0691 -1.144 0.371 -1.6672 0.7558 -0.9722 1.3299 0.4954 1.2018 1.2687 0.8333 1.5888 -2.5346 -3.521 2.198 2.575 1.7114 -1.7589 -2.6467 0.8503 -1.3544 1.8756 0.3668 1.6408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A001300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18196086870527794208 11370993 70 18269268126863117283 114674 6 18408608028460468491 11578080 2 18046625608058255468 1200032 147 15911116934374011651 12035758 1 18270666646310180770 12128747 34 18196369213626579285 12156800 1 14884060605775663723 12422481 6 18335688498926248994 12596602 18 17417816188402024227 12788726 201 16830931726190061214 12892183 10 18272092695405841233 13402501 40 18334017163890065130 13533116 47 18342465807759975897 13583140 156 18273491261227275565 14178342 30 18196090182279986159 14863182 85 18336839691731563934 15142526 21 17414982840788528273 15324884 4 17754133649734109820 15338160 23 17116898766347210656 15664445 248 17531544099799495444 17492 54 17170998900251207910 17974551 9 17626936491959914977 1813 80 17022911146804998029 1979834 28 18262247719787884907 20775530 9 17826799127283029787 21197605 99 18053103114615119363 21756936 100 17340396426300732712 22182313 1 17896024469925292189 23557571 272 17531800238795768453 23559900 14 18261404325602457045 25222932 49 17488176192426872127 4340502 62 18200876304866474891 437795 51 18201732777438445508 463206 1 17475505553531020823 5282274 181 18265330801346265418 58260988 521 18334286562251858130 6287921 2 18338244859287341943 6443956 14 18338527339127644177 6823239 73 17968678071747298287 8272917 22 18131913762524364504 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 8.89 3.9 2.11 14.41 3.54 -1.13 -1.33 4.84 -4.83 0.68 -0.64 -0.73 2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 29 57 36 60 26 45 61 51 62 35 63 13 28 64 6 23 46 65 22 25 66 32 38 24 71 19 54 58 30 27 52 20 53 8 56 7 16 21 50 42 31 59 33 18 73 17 34 10 40 72 9 41 5 4 70 68 3 44 55 14 12 2 39 37 48 49 15 11 69 67 47 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.15 11 -0.03 12 -0.15 13 0.62 14 -0.15 15 -0.04 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.16 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.37 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 5 -0.62 6 0.03 7 0.03 8 -0.01 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 3 8 10 11 13 15 rings 6 4 9 19 20 21 23 rings 6 5 18 22 24 25 26 rings 6 6 7 12 14 16 17 rings 26 0 0 0 0 0 0 0 1 26