10472575 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 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 7 45 23 4 6 7 13 5 8 26 10 12 27 9 28 29 11 30 11 31 32 10 15 33 14 34 35 16 36 37 38 39 40 17 18 19 41 42 17 43 44 20 21 46 47 22 48 49 23 50 23 51 52 24 53 54 25 55 56 57 58 59 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 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 1 1 1 1 1 1 1 3 4 7 6 13 2 1 4 3 5 8 26 3 1 5 4 10 12 27 3 1 7 1 11 3 30 2 1 9 6 10 15 33 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 59 1.7316 -4.0705 0.9283 -0.5053 -0.7997 1.7255 0.6756 -1.4675 0.9444 -0.5059 -0.6165 -2.1923 1.7297 -1.4704 1.6994 -3.2763 -2.8472 -1.2731 3.134 -3.704 -1.8364 3.8733 -3.2764 5.3261 6.0735 -0.5932 -0.0916 2.6202 2.0859 0.5211 -1.8676 -2.3133 0.9456 -0.4519 -1.0689 -2.1285 -2.486 1.251 2.7484 1.8113 1.6974 1.2002 -4.1956 -3.5198 2.5253 -0.2277 -1.7942 3.6921 3.1452 -4.7229 -1.792 -1.2629 3.3631 3.847 5.8377 5.3594 5.6063 7.1096 6.0875 3.7994 -3.9593 2.6079 2.4866 1.0777 1.2885 3.0326 2.9707 0.0194 0.0249 3.83 0.9606 3.688 -0.787 -1.206 0.4926 -0.7491 -1.7775 -1.2252 -1.7713 -3.1451 -2.4619 -3.0295 -2.4783 -3.6889 3.1987 0.9183 1.3954 1.1637 2.1636 2.1365 3.53 -0.0106 4.8295 3.9635 0.2313 1.9094 4.6707 3.7841 3.4342 -1.197 -2.1351 0.314 1.277 3.238 -1.8934 -1.3925 -0.3488 -1.2171 -1.7322 -3.7988 -3.6087 -3.3684 -2.477 -1.5671 -2.4892 -4.6194 -3.6815 -3.6886 1.8386 0.6299 -0.1763 -0.7982 -1.3723 -0.2598 1.2916 0.3063 0.16 -0.3148 1.2232 -2.0175 -0.9392 0.1817 -0.3773 -1.0561 -0.3222 1.3086 0.1311 -0.1567 0.947 -0.3824 0.506 0.0923 -0.4436 -1.6313 -2.1991 0.3665 -1.2911 1.9416 0.8911 -0.1054 1.2573 0.8046 2.2109 -2.8377 -2.4821 -0.8735 -0.5477 -2.0027 -1.4756 -0.081 -1.6281 -0.3328 1.8518 1.6041 2.1964 -0.2125 1.2276 -0.5267 1.8249 0.1366 -0.0345 -1.479 -0.2389 1.1879 -0.1058 -0.0907 -1.5382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FCC7F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.92 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17257662646996853841 10411042 1 18410015450509774082 1100329 8 18267589018173829145 11036077 51 17689434884708803170 12293681 160 17763158277353928757 12403259 226 18262798587576828671 12788726 201 17979061696219616274 12839892 36 17257641747522078395 13140716 1 18411705387064673163 13149001 5 18190437451066962501 13533116 47 18123756615540986019 140371 6 18267026055366713014 14223421 5 18047467013720381487 14251740 79 18043533811404380562 14713325 29 17982734069673264606 14790565 3 17903922149567145428 14863182 85 17180258115096344759 14866123 147 18194968435395613259 15463212 79 17402325972073466392 15475509 84 18198646448320442601 16728300 4 17395528078025901800 16945 1 17029906428496056997 19591789 44 16969993558445207662 1979834 28 17325216620364962139 20600515 1 18339652113848092100 20775438 99 17619303983262560655 20905425 154 17754145872704053833 21120745 212 18198084524885439772 21285901 2 17318428158349967031 22182313 1 17753032080932907127 22956985 138 18119525685848465246 23559900 14 18189889988723561647 2748010 2 17969765557909549655 283562 15 17691117145772691469 469060 322 16373576871982114594 484989 97 18261105237402852085 57527306 92 15335442083555513745 59755656 520 17548139927200017750 70251023 43 18262805197558105347 7364860 26 17977952606893741939 81228 2 18053950550042226524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.75 7.78 6.3 1.36 17.33 1.34 -0.01 -11.21 -1.47 -2.6 2.48 -0.67 0.86 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 33 14 5 10 20 6 36 27 18 34 23 29 28 17 8 7 2 35 30 1 19 13 26 11 32 12 4 31 21 22 15 25 16 24 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 10 -0.28 14 -0.14 16 0.14 17 -0.14 18 0.14 2 -0.57 20 -0.14 21 0.06 23 0.49 45 0.4 5 0.14 50 0.15 7 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 4 15 19 22 24 hydrophobe 5 3 4 7 8 11 rings 6 14 17 18 20 21 23 rings 6 3 4 5 6 9 10 rings 6 5 10 12 14 16 17 rings 25 5 3 2 0 0 0 0 1 5