54203683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 9 10 15 15 17 17 18 18 10 11 15 13 14 12 17 13 16 19 20 16 21 22 18 23 24 18 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 9 1 10 11 15 3 1 10 2 9 13 14 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 0.6757 2.5638 -0.5619 -0.985 -2.0057 -1.3577 -2.4763 -3.3929 0.5394 1.975 0.2059 1.3049 1.8605 3.0351 -0.7139 2.487 -1.2567 -1.8972 1.1846 2.8196 4.0243 3.1748 3.2235 2.1675 0.7873 2.0745 1.5377 2.8712 -2.5246 -1.7535 0.3625 0.5374 0.4853 0.4939 -1.0134 -1.5682 -0.5373 -0.2741 1.2165 -1.7131 -1.197 0.2148 -0.3211 -0.8441 -0.252 0.1109 -2.4279 -2.0391 -2.2346 0.6903 1.9533 -0.5025 -0.8283 1.8502 -1.8564 0.83 -0.4498 0.2045 -0.2405 0.3387 1.3289 -0.6482 0.1707 -0.6317 0.1471 -0.1219 2.1526 1.7648 -0.1705 -1.6618 -0.2508 -1.6275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033B152300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 136.4396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18059012907486790136 10948715 1 18201724010650681737 12382932 28 18261955266241730321 12423570 1 17531248421592718253 12491281 212 18343022207081201171 12524768 44 18409444791009980238 13132413 78 18125448750349241049 13140716 1 18410290354301813298 13172582 1 17967531259581173527 144361 1 18041853804633196598 15775835 57 18122358881935482409 15852999 172 17972007440021346727 15881359 60 17748821934370463965 16945 1 18338782417103569134 19868273 325 18338801233381731655 20511035 2 18263663851571788007 20525323 117 18193275414874048499 21501502 16 18270394005179136738 22344851 262 17967818270638860068 22802520 49 18340499906074937546 2334 1 18194117649449870170 23388829 49 17837204149175927351 23419403 2 16742258861978051691 23493267 7 16226610650202479892 23559900 14 18341617006538003990 238 59 16238399416291889925 2748010 2 18266458896102527182 5084963 1 18119823416732513763 54276843 12 18115605733273275231 5845 1 12658356236181455805 81228 2 18334010592647753953 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.11 2.66 1.83 0.19 0.31 -0.11 -0.22 -0.1 -0.38 0.11 -0.51 0.21 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 764.841 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 3 2 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.29 10 0.29 11 -0.28 12 -0.28 13 0.14 15 0.58 16 0.14 17 0.72 18 0.58 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 11 15 17 18 rings 7 9 10 11 12 13 14 16 rings 18 2 0 2 0 0 0 0 1 1