11975375 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 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 22 22 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 10 15 12 14 19 22 16 17 49 21 28 23 9 13 15 16 10 11 31 12 32 17 18 33 14 34 20 21 35 16 36 24 37 19 38 20 23 22 39 40 25 26 23 41 27 42 43 44 45 46 47 48 29 30 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 15 13 16 2 1 9 8 10 11 31 1 1 10 1 12 9 32 2 1 11 9 18 17 33 2 1 12 2 10 14 34 1 1 13 8 21 20 35 2 1 14 2 12 16 36 1 1 15 1 8 24 37 1 1 17 5 19 11 38 2 1 19 3 17 22 39 1 1 22 3 19 23 41 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 1.8488 -0.332 -4.8986 0.6373 -2.3974 2.0719 -3.9936 0.6811 -0.2842 0.5077 -1.7522 0.6662 0.2492 0.8781 1.9999 0.7145 -2.7162 -2.1367 -4.1327 -1.2527 0.6582 -4.5353 -3.5821 3.2579 0.2925 0.0061 4.5105 2.5204 5.7374 4.7761 -0.2958 0.169 -1.8829 1.2139 0.7283 1.5655 2.1213 -2.619 -4.6271 -1.6098 -5.3197 3.1593 -0.7766 0.5286 0.8396 0.563 -1.0442 -0.0382 -2.4045 3.5793 2.5006 2.041 5.4925 6.2234 6.4505 5.6501 4.9904 3.9602 -1.3479 -3.0746 0.1658 -0.5444 -2.2024 2.4605 1.7762 -0.0261 -0.6247 -1.8739 -0.6956 -2.9234 1.4106 -2.4064 -0.1622 -0.9492 -0.9656 0.5762 -1.0261 1.4982 2.5199 -0.1345 0.8345 -0.2413 3.8922 2.2977 -0.4713 3.4651 -0.5378 -0.6894 -0.04 -2.316 -1.508 -3.7974 1.6399 -2.941 0.5825 -0.183 -1.9801 2.3528 -0.4884 -0.0443 4.0107 4.7119 4.0954 1.6309 2.0004 3.2455 -2.8975 3.2545 4.4612 3.4553 -0.3953 -1.5133 0.2419 -0.1055 -1.7465 -0.3807 -1.2477 1.0103 -1.0823 2.799 -1.986 -0.3683 1.5132 0.3834 -0.6476 -1.0468 -0.1751 0.0068 0.789 1.4 -0.4197 1.6451 -1.353 0.5655 -0.8666 0.9884 -0.1872 0.2734 0.8492 0.3776 0.3716 -1.5481 -0.0591 -1.265 0.8056 -1.5256 -1.5665 -1.9873 0.544 -0.3165 1.751 2.0433 -1.1972 -2.1151 -0.982 1.5568 0.9319 1.4439 0.568 -0.315 1.2996 -2.2116 -1.5083 -2.1035 -1.3057 -1.4539 -0.8159 -2.2455 1.8633 0.7035 0.5195 -1.8364 -1.7145 -2.1828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6BACF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.2736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17833268623403581361 10863032 1 18121784095020181005 10906281 52 18339096968446391716 10930396 42 18119498104138145256 1100329 8 18337672026439703010 11578080 2 16155960362344498661 12422481 6 17984975991093824394 12553582 1 18337951186835190697 12788726 201 18409737227561102788 13140716 1 18411708711264053905 13149001 5 18043261325677571754 13911987 19 17968394389315614550 13965767 371 17338188228746551609 14787075 74 18041008319078244680 14790565 3 18336558157016454924 14955137 171 18341069453061046673 15209289 33 18410576192770130402 15420108 30 17697049037043599865 15439362 3 18116994588063676685 1601671 61 18339356358173758525 16945 1 18192457210740253713 17492 54 18260275169857008068 1813 80 18409733937236365740 18681886 176 18200579406599062755 20691752 17 18261379092247398120 21033648 29 16515676792841446964 21330990 113 17988924423216377990 21421861 104 17682966491892836427 21857420 4 15689782073695377870 22907989 373 17038405739140974781 23402539 116 18412260615015010346 23419403 2 17679612152462488513 23559900 14 17417517103304857032 23566358 2 17902517317525146974 2748010 2 15531348148160923063 3178227 256 18261967318489746811 34934 24 18194405494185022769 3493558 16 17488735817527059008 350125 39 18045230589768770803 404807 14 16911755868603094862 460360 51 17898008177505743080 474 4 18336264642987236077 6669772 16 17897162636010994120 70251023 43 18055903545035016751 9981440 41 17189521504707833496 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.3 7.94 3.63 1.73 1.18 2.31 0.25 -0.99 -1.06 1.12 -0.31 -0.13 -0.37 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.278 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 10 0.38 11 0.14 12 -0.05 13 0.14 14 0.05 15 0.42 16 0.51 17 0.38 18 -0.12 19 -0.05 2 -0.3 20 -0.29 21 0.28 22 0.05 23 0.56 24 -0.29 27 -0.28 28 0.28 29 0.14 3 -0.3 30 0.14 34 0.1 36 0.1 39 0.1 4 -0.57 40 0.15 41 0.1 42 0.15 49 0.4 5 -0.68 6 -0.56 7 -0.57 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 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 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 21 25 26 hydrophobe 3 27 29 30 hydrophobe 6 8 9 11 13 18 20 rings 7 3 11 17 18 19 22 23 rings 9 1 2 8 9 10 12 14 15 16 rings 30 11 11 0 0 0 0 0 1 5