16057440 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 8 8 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 19 2 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 6 15 14 19 2 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 -4.5792 -2.5274 3.757 3.0559 1.5508 -1.2095 -2.6951 3.3137 5.2749 0.938 0.8123 -0.4516 -0.5774 -3.4334 -3.2289 3.5119 3.4207 3.332 -2.9882 3.912 3.4354 2.27 5.6172 5.5814 5.7928 1.5201 1.2926 -0.9275 -1.1499 -3.3134 -3.0519 -4.5076 -4.9002 -0.9501 -1.8964 -0.4762 0.7323 0.6821 0.5893 0.539 -1.8045 -0.3282 1.2594 0.0592 1.2128 0.0125 1.2623 -0.8936 -0.5008 1.6622 0.8029 1.0285 -2.632 -1.7998 -2.0323 0.6025 -0.3159 -1.1569 1.745 -0.388 1.6667 -0.4762 0.7357 2.2816 1.3305 -1.8742 -0.436 -0.2617 -0.3741 0.2771 0.1579 -0.0612 -0.1793 0.2445 -0.2388 -0.9422 1.1507 -1.0525 1.0404 0.9655 -0.2903 -1.4437 -0.1797 1.338 -1.1186 -0.1532 1.333 0.0095 -0.7034 0.8128 -0.7333 -1.7201 2.016 -1.9177 1.8243 1.9189 1.0906 0.7627 -0.5089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5046000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.4222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17346599668496933753 106641 1 14692277504205891014 11046707 91 18410009935686408588 11206711 2 16660914504742525733 11769659 78 18342452651404846366 12119455 92 8862940555187408328 124424 183 17060053722890041977 12500047 106 18201154352274835513 12644460 14 15912474852904388530 12670546 177 17095528451942704166 13288520 33 18343303664746134830 13760787 19 18202006520930645428 13760787 5 16732981994685712232 14178342 30 13254799087706480341 14289901 80 17987511674991283488 14350558 41 18343588459912030318 14576447 43 18334007328588906834 14911166 2 16950280728061219244 14993402 34 17749385987866658185 16945 1 16805318911621237025 17834072 33 18342179998871483348 17834074 16 18341893004434522846 18186145 218 15791738520197953740 19026448 4 18060131050894076232 19026448 5 18272094906665165032 19141452 34 18410295770276496799 19422 9 18411984675771115845 200 152 18343019991257839008 20281475 54 18337670815638584130 20645477 70 17968652856083786087 20871999 31 17968086504537320055 21256008 61 18259983799170171580 22485316 2 18410291376751799748 22854114 59 12319741362177208570 23402539 116 17458340815325678980 23402655 69 17968656017132496476 23559900 14 18200583812776709360 26918003 58 17703507710320967962 2748010 2 16662350621652848504 2871803 45 18187641388882350046 3286 77 18272366511975763008 449060 23 18186800257822602732 633830 44 16950569848095651556 7364860 26 18192995035325417084 76465 3 18187917323525328890 83771 10 18335419045779004196 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 8.71 1.56 1.02 3.47 0.49 -0.11 2.91 0.63 -0.4 0.2 -0.22 -0.2 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 603.819 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 3 12 4 9 6 11 2 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 1 1 0 0 0 0 1 1 1