5368491 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 32 3 4 16 17 5 18 19 6 20 21 9 22 23 7 8 24 25 10 26 27 28 29 11 12 13 30 14 31 15 33 15 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 4 7 8 10 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 -1.3858 -2.1557 -2.9412 -0.9869 -4.127 -0.171 -0.8926 1.1321 -4.9291 1.9609 2.047 2.6493 2.8343 3.4366 3.5292 -2.8392 -1.7784 -2.2785 -3.3026 -1.3692 -0.3657 -3.7698 -4.7846 -1.7338 -0.24 1.6548 -4.3087 -5.3293 -5.7712 1.51 2.5858 -0.6233 2.9062 3.9775 4.142 -3.5054 -0.0362 1.0417 -0.5574 1.5408 -1.6101 -2.8873 -1.4739 2.5886 -0.2966 0.7187 -0.2095 1.8395 0.9113 1.9359 -0.8549 0.3742 1.8826 0.6351 -0.9888 0.2929 1.9702 0.7014 -2.6931 -3.607 -2.2763 3.457 2.1792 2.9326 0.6568 -1.0004 -3.702 2.6375 0.9864 2.8086 0.6187 -0.3214 0.4291 0.5209 -0.3958 -0.2054 -0.5625 -0.5233 0.3593 -0.2484 -1.1926 0.955 -0.9289 1.2186 0.2767 -0.5735 -1.2664 0.6671 1.3816 1.4545 0.8229 -1.339 -0.6499 -1.2335 -1.0688 -1.0392 0.6029 1.2924 -0.2493 -2.1357 1.6981 1.1896 -1.6621 2.1575 0.4821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051EAAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.7997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 122479 349 18409166627621931483 12403259 327 16371018381718662505 12788726 201 17974009749722920235 13764800 53 18127984193918682602 13955234 65 17977390435094234307 13965767 371 18188477021850987668 14123255 52 18412545409785260461 14252887 29 7853273342020017189 15342168 16 18408325475779119957 15342816 4 9223223074520191577 15422964 175 9006763251415636895 15885798 251 8935000374054941975 17134986 127 18339931428234726031 1741750 31 18341332279126104059 17834072 32 18411419552670237936 1798214 55 18412829066568622557 18186145 218 18130520638610993165 20871998 22 8502362326480582711 21524375 3 18341608188025919047 23532345 1 18194124015330180057 23557571 272 18129103505604006376 23558518 356 18262516004361594058 23590187 173 18272365322285795841 3060560 45 18125443003640937887 43658 37 18342736291472543469 474 4 18338238142232544201 49207404 50 18189634790725981113 6333272 397 18409450280447643971 633830 44 18201157633862030093 7364860 26 17909828734995564519 7808743 9 18265340688577862860 7832392 63 18335420218468645300 84936 182 18129380389213432633 94968 8 9727338143570013237 960060 61 11527650974189453041 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 7.84 3.39 1.06 6.94 2.4 0 -8.92 1 2.13 0.04 -0.71 -0.16 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 601.512 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 13 7 19 29 27 24 28 26 9 30 12 10 5 23 22 17 8 14 6 2 20 3 21 16 11 4 25 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 26 0.15 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 4 0.14 6 -0.28 7 0.42 8 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 9 hydrophobe 5 2 3 4 5 6 hydrophobe 6 10 11 12 13 14 15 rings 15 0 0 0 1 1 0 0 1 1