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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 14 11 43 2 1 10 1 12 9 44 2 1 13 6 23 24 49 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 0.396 2.7015 0.934 -6.1663 -6.9767 0.8019 -2.499 3.1948 -1.0987 -0.5146 -0.0006 -1.6219 0.1073 -1.9361 2.8265 2.1322 3.3028 1.1165 3.1157 3.9471 2.0861 3.8607 0.8252 -0.001 -3.8079 -1.8974 2.9648 3.998 4.5992 1.9698 4.3912 -4.6617 3.8609 5.1335 2.8466 5.0295 -4.9767 -5.1345 -5.7611 -5.9275 -6.2239 -6.9364 -1.7651 0.0717 -0.4546 0.6314 -2.1491 -1.2041 -0.9006 -2.3521 -2.7764 -1.3249 0.4259 1.6981 1.8273 0.2432 0.9516 -0.6003 -0.5164 -3.7021 -4.366 -1.8793 -2.4733 -0.87 3.8336 2.841 2.0717 4.7989 4.6884 1.1879 4.3132 4.5458 5.6349 2.738 5.4509 1.3763 -4.6242 -4.8863 -6.2933 -7.9622 -6.4982 0.6981 -0.4792 -3.6813 -1.8848 -1.5271 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-0.2137 1.309 1.5286 2.771 2.0868 -0.0246 1.301 -0.276 1.4396 -2.6926 -0.4293 -2.3401 2.1805 -4.4498 1.2465 -4.2773 3.9073 1.465 -2.0808 -3.1842 -0.4381 -1.0915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396551500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.4359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18337398226469330346 10940486 97 16748738824971905394 11093857 51 17385734586223190642 12166972 35 17203339879108559430 12728208 25 17844812680813030847 13636023 20 18188755228716516197 13782708 43 16773792576754205991 14068700 675 16773246076409483582 14950920 106 14333113209936922695 15001296 14 18338507668831822823 15324884 4 17758988161052788194 17909252 39 18271538566613307639 19311894 1 17770234764334642136 20775438 99 18270392931316500446 22393880 68 18260259716955398565 23559900 14 18059857229607284805 376196 1 17979334680378552088 46194498 28 18060703892452391268 513532 50 18413386545107904716 57527295 17 18266477420681707140 57527358 35 17703802379016148032 6609424 69 16744267673938098594 86090 222 18041562550311722769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 14.36 4.37 3.68 25.27 2.42 -2.53 -6.24 12.26 -3.6 -0.83 -3.47 -2.88 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1792.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 445.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 29 50 60 58 52 21 61 62 31 75 77 3 35 11 54 67 43 4 36 68 72 76 40 56 66 51 38 45 32 27 46 48 69 39 18 63 10 22 71 53 26 23 25 74 7 47 17 8 20 55 79 44 59 2 5 30 28 49 16 15 65 78 9 41 64 57 14 34 80 6 24 33 73 70 13 19 42 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1