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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 -6.6367 6.2572 -6.7361 -7.3814 -4.597 -5.0232 1.9913 1.0087 3.3957 3.9326 -0.4703 -0.885 1.5318 2.9852 1.5186 5.3724 4.5344 0.0889 5.8196 -1.4307 4.0192 -0.5958 -2.3394 -2.8515 -3.2696 5.4257 -4.0182 5.4694 -7.116 2.0235 0.9951 3.3114 -0.8375 1.4535 0.9054 2.9875 3.3171 2.1781 1.5814 4.5294 4.4672 -0.211 0.0507 6.4412 6.4189 -1.147 -1.3398 4.7109 4.3733 3.0563 0.0699 -0.3608 -1.6116 -2.4077 -2.6348 7.1631 -4.2052 5.5072 -6.5202 -8.176 -6.9454 -0.7438 -1.3429 -1.7113 0.5103 0.9889 -0.2856 1.1043 -0.0973 0.6602 -0.5359 0.2851 1.546 -1.3819 -1.729 2.3146 -0.6562 1.6759 2.7191 0.8235 -0.9071 -0.2553 0.5759 2.0211 -0.4778 0.8651 -1.3132 -1.2026 -1.8476 -1.6024 1.4135 -0.3361 0.3585 1.2371 -1.2902 -2.2369 -2.0404 -2.5976 3.1716 2.088 2.3456 2.2988 3.5423 3.1136 1.1328 0.9987 -1.3335 -1.7088 0.5587 -1.1453 0.014 1.378 -0.3101 0.871 2.558 2.7255 -1.2325 -2.2653 -2.3215 -2.5121 -1.8519 -0.9397 0.2174 -0.8572 1.3071 0.2636 0.2545 0.1739 -0.1832 -0.0188 0.2489 -0.5675 -0.4016 0.4556 -0.7157 -0.3439 0.6339 0.0176 0.1851 0.2925 0.1489 -0.0485 -2.0971 -1.9202 0.2022 0.0465 0.1811 1.3385 0.0483 2.4126 -1.2745 -1.2331 1.0568 1.3052 1.5123 -1.8027 -0.4369 0.7071 -0.9251 0.4545 1.7061 1.0513 -0.714 0.9527 -0.7295 -0.7004 1.0506 0.9225 -0.7913 -2.3356 -2.6307 -2.5381 -2.2487 -2.5184 -2.2012 -0.7515 0.9894 -0.5204 -0.0263 3.3655 -1.3646 -1.1965 -2.1248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096385B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.026 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201710778684325776 10165383 225 16272208614063704932 11646440 116 17704354364059597690 11719270 70 18272649034771766719 11796584 16 16443346511197793520 11963148 33 18412539912022329135 12166972 35 17967536778540725156 12236239 1 17894631426630213009 12516196 113 18131071541302507585 12596602 18 16558756706595718683 13402501 40 18411704300559188571 13533116 47 17749384828816689874 13685833 64 18410296930228864193 13782708 43 18186797007017734235 13862211 1 18413670223254982503 13914758 101 16298379120475517527 14251764 18 18342458170385093685 14341114 176 18343026618197366745 15183329 4 18411139130365936891 15196674 1 18342178847598760272 15475509 35 17968643953086210586 15927050 60 17552917738714071900 16728300 4 18044920295219041706 17349148 13 18260268508658085296 17492 89 18122905331247369402 17857418 61 18411418423409733087 1813 80 17894639140502565340 1979834 28 17418094304582174070 19841028 212 17531520989166421858 20028762 73 18131349725944627039 21033648 29 16701445771981071704 21130935 74 17846502508574988503 21267235 1 18343310245142441004 21792934 111 18272360945724632121 22122407 14 13542461011719907346 22149856 69 17917163727424867083 22224240 67 15913324694030964599 22956985 138 17903355910207280438 23522609 53 18194152718117376737 23559900 14 18337669849471740601 23569914 152 14061167570917321435 29717793 49 15430035448446920742 3004659 81 18334581226672058268 3178227 256 18338530715726592539 335352 9 18341896315706290629 3383291 50 18412546539757941659 3411729 13 18127966611167040168 34797466 226 17704081710977510644 350125 39 18343023302683470625 3680242 22 18336829693543759986 397830 11 14619936262180452335 4073 2 17969225723148336202 4325135 7 18334580170342517652 4340502 62 14836125455332424668 439807 62 17967812726231850003 465052 167 18343026613601660812 5104073 3 18342174453625742744 542803 24 12391507586029375824 59755656 215 18408605855407294487 8863177 126 18044388342693176067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 18.03 2.27 1.37 19.52 0.79 0.06 -9.18 -2.7 -0.52 -0.51 -1.43 -0.61 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.18 16 0.48 2 -0.68 20 0.18 23 0.18 24 -0.18 25 0.11 26 -0.2 27 -0.3 28 -0.18 29 0.11 3 -0.65 4 -0.65 5 -0.71 56 0.4 57 0.15 58 0.18 6 0.58 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 5 6 24 25 27 rings 5 9 10 16 17 19 rings 6 11 12 20 23 24 25 rings 6 7 8 11 12 15 18 rings 6 7 8 9 10 13 14 rings 29 7 7 0 0 0 0 0 1 1