60192960 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 16 9 8 8 8 7 7 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 2 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 27 4 5 6 15 23 12 34 9 10 13 9 10 11 28 12 29 13 30 14 16 31 32 17 19 20 21 18 33 22 35 22 36 25 37 23 38 24 39 40 26 26 41 27 42 43 44 45 46 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 9 10 11 28 1 1 9 6 12 8 29 2 1 10 6 13 8 30 2 1 19 14 37 25 42 27 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 -2.0043 -5.0451 1.9227 -2.5861 -1.6494 -0.645 0.2845 1.3577 0.6767 0.1234 2.7458 0.6573 0.2128 3.3189 -3.0882 3.4181 4.5644 4.6637 2.6387 -3.6494 -3.3836 5.2367 -4.5062 -4.2406 2.2415 -4.8019 1.537 1.3751 0.9056 -0.2836 0.4679 -0.092 3.0206 1.8786 5.0308 5.1896 2.4276 -3.4267 -2.9584 6.2072 -4.4702 2.4326 -5.4689 2.1229 1.3805 0.5596 -1.615 0.8142 -3.861 -2.8507 -1.4444 -1.2279 1.2471 -0.7124 -1.9511 0.0642 -0.2671 -3.2216 0.7209 0.9457 -0.297 -1.107 1.3186 -0.7341 1.8427 -0.2613 0.7088 0.4787 0.78 1.7502 3.1054 1.7858 3.9882 -0.775 -2.168 0.7272 -3.0376 -3.9226 -2.0654 -4.6775 2.2579 -1.3895 1.4234 -1.0357 0.7071 0.7681 2.534 3.5285 2.5966 4.8962 3.4946 4.278 -0.8636 2.4457 -0.5763 -0.387 -2.2556 0.1069 2.3259 -0.4776 0.1252 0.0073 0.0673 -0.6901 1.2944 -0.3151 -0.4129 0.955 0.1903 1.4605 -1.2391 0.8634 -1.3331 1.0781 1.2198 -0.9768 -0.9671 0.2997 -1.9454 -1.5778 1.1777 -0.7654 -1.7517 -0.3098 1.2678 -1.1026 -0.0977 2.1487 -2.2204 1.5923 -2.3323 1.4704 -1.6927 0.0162 0.5775 -2.117 -2.9097 -1.5478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039678C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403260 363 18192701465520087766 12422481 6 18191851354480257354 12633257 1 18335136518203107516 12788726 201 17695632135764302607 12978246 48 18409172108190800189 13140716 1 18270958063207759921 13583140 156 17385996269958764627 14950920 106 17385449842797714185 1601671 61 18407755937545930012 17980427 23 18200863102306221036 17980427 26 16555893578728251946 19784866 34 18202281394389751939 19784866 9 18341890757966128290 20600515 1 17632858663545472968 20715895 44 18339635633937673265 20739085 24 17909851854761905299 21033650 10 17630064860370505892 21857420 4 13593777057639205736 21864079 5 18264212580767140941 23227448 37 18336265725609138855 23559900 14 17775010102932658486 3459 110 17822582710748602771 350125 39 18270395130967178331 474 4 18410009944329285655 5081480 168 17841732715363852791 5104073 3 18263632013548818906 7226269 152 17989484126195811384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.65 10.17 3.75 1.81 3.07 0.12 -0.46 3.96 -3.99 -1.61 2.4 0.9 0.57 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 89 46 93 92 16 62 86 44 53 56 75 67 74 63 55 97 78 101 84 95 57 59 41 27 87 80 91 100 38 65 70 72 71 94 34 83 21 25 50 35 61 102 37 69 42 68 73 48 98 11 66 33 76 90 29 9 58 24 3 81 85 99 12 28 79 47 40 49 51 82 5 7 39 2 60 17 19 77 43 36 26 23 32 54 45 52 20 15 13 96 18 30 64 22 14 31 10 88 4 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.29 26 -0.15 27 0.14 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings 27 3 3 0 1 1 0 0 1 1