4434757 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 60 61 62 63 64 16 9 8 8 8 8 8 7 7 7 6 6 6 6 6 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 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 32 32 33 33 34 34 35 35 36 36 38 38 38 13 14 37 15 27 18 24 12 30 38 31 11 12 13 13 20 31 32 57 15 39 40 14 16 41 42 17 43 18 19 21 22 44 25 26 23 45 23 46 47 31 48 49 28 50 29 51 52 53 54 30 55 30 56 33 34 35 58 36 59 37 60 37 61 62 63 64 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 14 1 12 16 17 43 3 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 60 61 62 63 64 -1.5596 6.638 2.5998 -1.9592 -1.11 -0.9996 0.6358 -0.2523 0.2617 1.2202 0.6742 -1.057 -0.3767 -1.8863 2.0258 -2.7629 -3.6121 -3.1798 -4.8658 -0.0572 -4.0012 -5.6871 -5.2549 -1.0456 -1.0801 0.6493 3.8728 -1.3965 0.333 -0.69 0.3657 2.603 3.3153 3.2538 4.6782 4.6169 5.329 -0.2383 0.7936 0.2461 1.9145 2.686 -2.9002 -5.2183 -3.6823 -6.6634 -5.8953 -1.2342 -1.1533 -1.6352 1.4492 4.259 4.5713 3.7863 -2.1943 0.9214 0.8277 2.8199 2.7702 5.233 5.125 -0.6187 0.8195 -0.3818 -0.5346 0.9731 -0.1564 2.8035 2.1804 -5.4657 3.4595 0.056 -2.0696 1.3967 -0.0447 1.1767 -0.9517 0.9843 0.5564 1.8873 1.7533 2.2142 1.1544 -2.9295 2.0761 1.0165 1.4774 2.1796 -3.8671 -2.8446 0.3673 -4.7199 -3.6974 -4.6348 2.4356 1.2886 0.1672 2.3034 0.0606 2.1967 1.0752 -5.3238 -1.1015 0.4805 1.612 0.4871 2.8249 0.7904 2.4377 0.5507 1.3717 1.1005 2.6238 -3.9428 -2.118 -0.2097 0.2716 1.4158 -5.4483 -3.577 0.6157 -0.6314 3.1996 -0.8125 2.9852 -6.0618 -5.5547 -4.3371 0.9404 -1.022 2.7701 -1.3557 3.5932 -2.0923 -1.1523 3.0794 2.1217 -2.1194 4.1977 2.8952 2.1511 1.678 3.8582 1.2359 0.0376 -1.206 0.162 1.0554 -2.325 -0.9571 -2.2005 -2.2548 1.1977 -0.1443 2.4173 0.1401 -1.2018 -1.0597 -1.7727 -1.839 -2.2646 -1.1372 -1.9884 -0.861 -1.2865 -3.2906 4.4609 5.0584 3.5835 4.7303 1.77 1.1242 -3.2989 -0.8601 -3.0713 -2.3147 -3.2501 2.1291 -0.2633 1.5732 3.254 2.1174 0.2567 -2.1049 -2.6408 -2.811 -0.7749 -2.3189 -0.3137 -4.0045 -3.125 -3.744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043AB4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.8584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 18052230058909907991 12655364 131 17986683563391856254 12977781 61 17272558689069634914 14114207 22 15792001247668953640 14674994 50 18267038317308536692 14918310 93 17972906875668463155 15444296 9 17826548649670344299 15781502 13 17842820385914615951 15815584 197 16661224528910580901 21716022 299 17270310977627407131 21857420 4 16678884085642904471 21860390 5 16952520291539400744 3298306 158 17095246921010599125 4066623 53 17550090903014659055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 734.31 9.06 6.47 4.65 3.19 13.1 -4.11 -10.05 6.13 -2.05 5.56 1.59 0 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1569.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 411.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 39 14 40 46 24 18 8 20 42 21 44 45 37 22 10 41 5 23 32 17 25 35 28 49 48 36 47 19 33 27 16 7 12 11 26 13 43 31 34 15 9 30 38 3 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.24 10 -0.55 11 0.3 12 0.62 13 0.65 14 0.12 15 0.28 16 -0.18 17 0.03 18 0.08 19 -0.15 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.08 31 0.57 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.57 8 -0.42 9 -0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 12 13 14 rings 6 17 18 19 21 22 23 rings 6 20 25 26 28 29 30 rings 6 32 33 34 35 36 37 rings 38 0 0 0 1 0 1 0 1 2