9939050 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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 2 3 7 25 21 26 29 27 14 18 16 17 21 23 27 58 28 67 68 12 13 14 15 16 38 39 17 40 41 42 43 18 19 44 45 46 47 20 22 48 24 49 23 24 50 26 51 52 53 54 55 56 57 28 30 31 32 59 60 61 62 63 64 65 66 33 34 35 69 36 70 37 71 37 72 73 2 2 1 1 2 1 1 2 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 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 23 9 21 26 51 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 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1.7254 0.1189 0.0554 -0.976 -0.7686 -0.7057 1.7634 2.6691 1.601 -0.0418 3.2024 3.1898 5.1054 -0.2229 5.0976 -0.4212 0.8898 -0.7956 -2.3427 -2.595 -0.8112 -4.2375 -3.9312 1.4452 0.3863 2.1053 -0.4937 -1.1495 -0.1339 1.9991 2.9776 -3.4488 -4.199 -3.7649 -4.5125 -4.296 -0.5081 -0.7721 -1.1569 -1.9845 0.1413 1.2333 -0.7262 -0.461 -0.1073 0.8058 -0.2593 -1.5828 0.7537 -0.5477 0.2643 -1.3683 0.8615 -0.0276 0.905 0.248 -0.8746 1.2274 0.1179 0.8952 1.2464 -0.046 0.4752 0.0834 -0.0498 -1.4178 0.5019 0.16 -0.9162 1.4313 -0.7212 1.6261 0.5499 -2.2431 -2.1197 1.7501 0.4382 0.2948 -1.4488 -2.3353 -0.9357 1.3654 1.5061 1.1444 -0.0194 1.7247 1.1434 1.1335 1.5253 1.7849 1.5039 -1.0507 0.6802 -0.7711 0.6565 -1.0633 -1.6876 -2.0132 -1.7325 1.5637 -0.0657 0.3343 1.8108 0.5667 -1.9102 2.2781 -1.5583 2.6161 0.702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097A86A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.0944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18336536184069361221 10675989 125 18342178873083935824 12522641 24 18340211779048090241 13140716 1 18337667645715472754 14117953 113 18340769257050152582 14295345 954 18262242230798620563 15351339 4 18192153694630014698 15400415 2 18194680590703230273 15775530 1 17537143766823433149 15927050 60 18339922718611528319 16112460 7 18340771537292483304 21033648 29 18194676192767573760 23559900 14 18199468934552526472 249057 3 18341615953469494452 3178227 256 18408881828847111272 3298306 158 18408316679675548062 3411729 13 18411141294935073551 4058900 60 18339655536747668224 4073 2 18122625217659195224 463206 1 18409730621796341630 5265222 85 18116728498139036876 59755656 215 18261112941782545661 6371380 46 18411983598008773992 653340 110 17834673073477599138 6669772 16 17967533433035865475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 716.02 15.63 6.28 1.38 24.89 5.44 -0.12 -11 0.01 -7.21 2.31 -0.08 -0.02 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1504.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 42 97 9 87 52 98 84 29 91 49 14 47 5 23 22 12 70 28 11 31 55 64 25 89 76 75 41 88 59 54 73 36 83 86 21 33 39 50 8 82 30 74 17 51 96 16 58 69 27 35 66 53 32 68 77 45 38 43 79 65 37 46 92 80 3 26 34 81 19 13 18 99 94 15 60 10 40 48 6 62 95 71 20 24 61 44 63 4 72 56 7 93 100 78 67 57 90 85 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.33 10 -0.99 11 0.14 14 0.36 15 -0.14 16 0.3 17 0.3 18 0.2 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 -0.15 23 0.36 24 -0.15 25 0.11 26 0.28 27 0.57 28 0.33 29 0.42 3 -0.65 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.56 50 0.15 52 0.15 58 0.37 6 -0.57 67 0.36 68 0.36 69 0.15 7 -0.69 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 28 30 31 hydrophobe 5 7 11 14 15 18 rings 6 15 18 19 20 22 24 rings 6 32 33 34 35 36 37 rings 6 8 11 12 13 16 17 rings 37 1 0 1 0 0 0 0 1 2