71204 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 22 22 23 23 24 25 25 25 21 25 21 6 9 12 8 16 18 6 7 11 14 8 26 10 27 28 13 10 29 30 31 32 19 33 34 15 35 36 15 17 16 37 38 39 21 18 20 22 40 41 42 23 43 24 44 24 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 11 7 14 2 1 6 3 5 8 26 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 -1.7028 -1.9609 2.717 -0.6769 2.0667 1.7481 2.4925 0.3501 3.0383 3.5325 3.2016 2.2514 -0.0889 0.8363 0.8607 -0.4303 -1.4836 -1.8394 2.7989 -2.4775 -1.4516 -3.1667 -3.7963 -4.1325 -2.6865 1.7398 2.8901 1.6202 2.1761 3.8303 3.7393 4.4823 3.438 4.1267 2.2133 2.9987 1.0176 0.4665 0.9692 1.7939 2.8974 3.4887 -2.2225 -3.4577 -4.5608 -5.1617 -2.3612 -2.7953 -3.6507 3.0465 2.8858 -1.3564 0.1403 1.0475 -0.2417 0.6934 -0.7132 -1.6587 -0.4222 1.8205 -2.5678 -2.0031 1.9608 -3.115 1.505 -1.9747 -0.6364 2.1973 -2.9762 2.5519 -0.3098 -2.6367 -1.322 4.0849 -0.0055 1.5779 0.3685 -2.074 -2.4167 -0.6877 -0.0787 2.7344 1.2353 -2.318 -3.3667 3.0148 -3.7633 -3.7246 2.6181 1.3646 2.9666 -4.0112 0.708 -3.4084 -1.0728 4.9465 4.3946 3.7118 0.9031 -1.3918 0.4057 -0.0067 -0.259 0.5605 -1.7023 0.3144 -0.9937 -1.7394 0.4475 1.1319 0.4243 -0.3392 0.7058 -0.222 0.1896 -0.085 1.8535 0.166 -0.3346 -0.4178 -0.1383 -0.4311 0.9587 1.63 -2.2165 -2.2862 -1.5294 -1.0285 -2.783 -1.3138 -0.1132 0.4906 2.2012 1.0496 -0.5447 1.4962 -0.1991 1.9399 2.5559 2.2219 0.3771 -0.6531 -0.1559 -0.6769 0.368 2.0014 0.6002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001162400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.097 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18051980220731397736 104564 63 18338808822831543271 10906281 52 17833001807118700792 10967382 1 18119525681205201931 1100329 8 17906732505882615378 11578080 2 17917983954155936400 11646440 116 18122913293841793491 116883 192 18341901774641573615 12035759 4 18261121746196698111 12553582 1 18408606993705399163 12788726 201 18410583897941251561 13140716 1 18409163350678481683 14081887 123 18341320184604207049 14178342 30 18337662045220992056 14223421 5 18342452668737826384 14790565 3 17259915014125588672 15210252 30 17750239282046967933 16752209 62 18339360739061467007 16945 1 18337106770015289490 17093844 170 18336820995844633900 19591789 44 17258781417368150771 20600515 1 17829881384718944588 20691752 17 18261401112344381859 20905425 154 18411699902428346654 21421861 104 18114449106959394626 23184049 29 18410849941295743958 2334 1 18192432098156514915 23402539 116 17980751955176975014 23419403 2 17560786716021935378 23557571 272 18338794636391014844 23558518 356 18409459071977147780 23559900 14 18267027339767675756 238 59 16669902810821280029 2748010 2 18192716858661894194 283562 15 18337112392449272344 3380486 77 17752189837112483664 34934 24 18197772417605907567 350125 39 18265053527032310049 352729 6 17617654354784614683 394222 165 16373257167908021940 5939293 188 17618219954374005560 6004065 56 17551216794193818759 70251023 43 18341063963903691514 7364860 26 17476082805328865573 81228 2 18335710484837592753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 6.2 4.71 1.3 2.08 3.1 0.13 -1.71 0.9 2.52 -1.34 -1.19 0.34 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.203 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 37 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 20 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings 25 2 2 0 0 0 0 0 1 1