1725831 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 16 8 8 7 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 2 2 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 24 25 26 26 26 5 7 15 23 23 6 7 6 10 11 8 13 14 10 12 18 27 12 28 29 16 30 17 31 16 17 32 33 34 35 36 21 22 23 24 25 26 24 37 25 38 39 40 41 42 43 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 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 3.5799 -2.7657 -2.9326 3.5841 5.1063 4.9067 2.8061 1.368 7.4843 6.3882 6.0316 7.3106 0.6733 0.6756 -1.4098 -0.7162 -0.7139 8.8589 -4.9206 -7.6519 -5.7278 -5.4334 -3.4502 -7.1087 -6.8142 -9.1284 6.52 5.9072 8.1674 1.1912 1.1573 -1.2525 -1.2486 9.5145 9.2912 8.8444 -5.3163 -4.8031 -7.751 -7.226 -9.3744 -9.5892 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17988368057754420190 10299344 5 18341894090944963895 10319688 140 17459740433398940530 106641 1 10231752297178178717 11135926 11 18341321232671387551 11315181 36 18343586253301121201 11524674 6 15769772477077314533 11719270 70 17418095399699095494 12089408 11 18202283614898315333 12236239 1 18342175574717311393 12516196 113 18342736325695261920 12741549 16 17632291260460305696 13533116 47 17241035514913638826 13885169 127 17917714565259504377 14118638 360 15936680476297910501 14123256 10 18040434386577001214 14170010 4 17967253117974182812 14251764 18 18342738524702322861 14251764 46 18410293609691675507 14933364 13 18408885140045278789 15131766 46 16125814245220368832 15183329 4 18334290968060018019 15198563 99 17168417164822741276 15301273 46 14045744819865905410 15419008 47 16081082692780245300 15439362 3 18050846912533984016 15849732 13 18260548935298909207 18006028 8 14549019883760086123 18335252 98 14129059197180728385 18681886 176 18271518793274817609 19841028 212 17988647325302901262 20157964 124 18113617894208507458 20771845 140 16845003513017643142 21150785 3 18408886239198061275 21267235 1 18408886230539762573 21315763 28 18341894103888167289 21792961 116 16225761887914619736 22224240 67 16443065015199939627 22956985 138 16842217264458120446 23035841 295 18273213105674170183 232437 2 18411139129886265515 23516275 137 18057626307867820451 23522609 53 18198649729027441337 23559900 14 18262798600836069264 249057 3 17489584588599966513 255183 451 18124319303681023326 335352 9 18259991470825813566 33684 2 18408603651761504331 34797466 226 16558754546543699248 4073 2 18041565844156168922 4325135 7 18410573980930389038 4339292 15 16414905466694875311 4340502 62 14707204418303713928 44389302 135 17917707952002444662 5283156 175 18060421300905456902 5758199 1 17894630353452781387 59520757 100 16009325304477750354 59682541 35 11095879380331526047 59755656 520 17821725065614377627 6081469 158 16805319969243430078 67123 10 18410856572556385497 8209 1 18409167709784878408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.2 28.3 1.4 0.86 7.67 0.07 0.02 -2.22 2.57 -1 0.07 0.5 -0.13 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.107 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 16 30 26 24 21 14 23 7 29 10 17 4 28 1 22 25 8 31 5 15 13 3 27 9 18 19 12 6 11 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.14 19 0.09 2 -0.23 20 -0.14 21 -0.15 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.04 6 0.23 7 0.33 8 0.05 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 5 1 4 5 6 7 rings 6 19 20 21 22 24 25 rings 6 5 6 9 10 11 12 rings 6 8 13 14 15 16 17 rings 26 0 0 0 0 0 0 0 1 1