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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 -4.7048 -2.9579 -3.6094 3.5123 1.7135 0.0987 1.0782 -5.3019 5.5668 5.8998 4.2646 4.7168 3.1357 6.7128 2.4051 1.3344 0.7269 -0.8628 -0.5892 -2.1691 2.423 -1.6025 -3.1822 2.5795 -2.899 2.1871 -4.5276 3.049 -4.9593 0.9418 2.6658 4.3872 0.5583 -6.2699 1.4204 -4.0752 -6.5698 -7.097 5.4193 6.7711 6.172 4.4189 3.9673 4.5342 4.9952 2.2529 2.8796 6.9068 7.6346 6.4799 1.982 2.7592 0.3938 -2.4003 2.672 3.1546 -1.4159 1.9532 3.6017 -3.6735 0.2571 3.3242 4.2889 4.9353 5.0215 -0.4122 -6.667 1.1211 -7.1738 -8.1221 -0.2863 0.6005 -1.3853 2.2348 0.4629 1.9886 -1.7075 1.2231 2.5317 2.5361 1.7597 3.0353 2.2851 1.9393 2.6911 1.6413 -0.4472 1.0564 -0.215 1.326 -2.1821 -1.1819 0.3699 -3.4479 -0.8855 -3.2515 0.6876 -2.6236 0.4526 -3.7084 -2.4526 -2.1261 -3.5376 0.7887 -2.9096 -0.1417 1.5371 1.3419 3.57 3.1751 1.5236 0.6917 1.8443 4.0963 2.9608 1.6618 3.3092 0.8987 2.5096 1.9624 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18264211318315820504 10985338 15 17749689423702517003 11093857 51 17774996843936853174 11578080 2 17967541189551317555 11796584 16 16272199804405480601 11828422 8 16953070069139627219 12156800 1 17058347410278470686 12422481 6 12685350973425775966 12597179 24 18187933923225365330 13150687 139 18342752827713565164 13383661 66 16838812449738938999 13383668 362 9510872857304683389 14739800 52 12973902398303579703 14747281 78 18114755827917355545 14747282 125 16952269839254420324 15001296 14 18201998828406705606 15183329 4 17561089098915851241 15274700 21 18122637312334917911 15484559 13 18342742927402542732 15664445 248 18124888849954599210 17492 54 18201168710704096318 1813 80 18055062169504589707 19315092 285 13684921311022338636 20764821 26 18129924767987268159 22121540 332 16516226450319700662 3298306 158 18265910214584338608 4093350 32 18410576150448354493 4112364 45 17749105595643998450 42767 28 17131286739179025780 44802255 64 17606703558944158996 46194498 28 18338232648752815525 463206 1 17988636385350550763 5081480 168 18115303346359464829 6669772 16 17967536778619677274 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.3 14.84 4.69 2.87 13.61 3.04 -0.8 -13.53 -7.81 -8.39 -0.45 -0.42 0.93 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1602.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.1 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 92 21 85 62 86 46 47 22 58 32 52 88 95 66 45 80 93 51 90 60 74 68 34 83 73 3 63 75 9 69 77 72 96 82 23 37 30 64 55 81 99 57 40 67 78 65 61 87 29 48 91 15 94 53 36 39 17 89 84 12 70 71 49 25 50 27 13 33 42 24 44 54 98 56 14 35 38 19 43 41 20 31 79 16 10 59 26 2 11 28 97 5 8 76 4 6 7 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.34 12 0.27 13 0.27 15 0.41 16 0.48 17 0.41 18 0.31 2 -0.34 20 -0.15 21 0.37 22 -0.15 24 0.14 25 -0.15 26 -0.14 27 0.31 28 -0.14 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 -0.15 35 -0.15 36 1.16 37 0.16 38 -0.15 4 -0.81 5 -0.62 53 0.4 54 0.15 57 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.87 70 0.15 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 cation 1 7 donor 1 8 acceptor 3 5 6 16 cation 3 5 7 17 cation 6 18 19 20 22 23 25 rings 6 26 28 30 31 33 35 rings 6 4 9 10 11 12 13 rings 6 5 6 16 17 18 19 rings 6 8 27 29 34 37 38 rings 38 0 0 0 0 0 0 0 1 8