4351083 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 8 8 8 8 8 8 8 7 7 7 7 7 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 4 -1 6 -1 11 1 12 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 26 26 27 27 28 28 29 29 30 30 15 24 17 25 11 11 12 12 10 13 17 13 14 33 25 34 24 31 15 32 16 18 19 17 20 21 35 23 36 22 37 22 38 39 24 40 26 27 28 29 41 30 42 31 43 31 44 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 13 8 9 15 32 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 2.4308 0.78 -1.3505 3.3985 3.9297 -7.799 -7.1372 0.7344 2.5986 -0.5853 3.294 -6.8949 1.3862 3.2894 1.5966 2.7216 1.3266 4.5863 1.1057 3.4391 5.3046 4.7323 1.679 2.4769 -1.558 -2.9587 -3.9497 -3.2209 -5.2639 -4.5353 -5.557 0.697 3.0562 -0.7503 5.0533 0.4216 3.0065 6.3103 5.2907 1.5249 -3.7369 -2.4597 -6.0339 -4.7278 1.6933 -1.8969 -2.2801 4.8601 2.8435 -0.4032 1.6898 -0.7237 -0.841 -0.3652 3.6022 0.4633 -0.1182 -1.584 1.3719 -1.917 -1.5096 -2.0383 2.4838 -2.666 -2.7836 -3.094 3.5844 3.0509 -1.2133 -0.7732 -1.7279 0.5754 -1.3149 0.9884 0.0432 -0.2256 -0.619 0.4801 -1.8059 2.5108 -2.9292 -3.1215 -3.6749 4.634 -2.7889 1.3422 -2.0792 2.0549 0.085 -1.8248 1.0564 -1.0397 -1.7254 -0.4835 -0.5116 0.1707 1.6858 0.0044 -0.935 -0.4026 1.3311 0.7428 1.099 -0.4965 -0.7964 1.0227 1.7192 -1.438 0.0858 -1.1444 1.0387 0.0535 0.4835 0.2504 0.1622 0.1308 -0.056 -0.0874 -0.1807 2.1792 2.5626 -0.5307 1.9775 2.555 -2.3993 0.3179 -1.8726 1.246 0.252 0.2298 -0.1246 -0.1725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0042646B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.401 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 9144777211120194462 10721379 63 18335430084151046340 10930396 42 18125413382159333418 11513181 2 18339079418877711415 11578080 2 17677911195269005210 12166972 35 18340205189750690947 12617007 42 18411979127169203058 13383665 225 17825685601756767615 13878862 14 18264182825924908317 140371 6 18128829563694335275 14170010 4 17988635272885475515 15163728 17 17389120128617389404 15198563 99 18050582746548685732 15439362 3 18263362650290490688 15849732 13 17774995774479108678 15961568 22 17969217996856371789 16728300 4 11454777435513556198 1813 80 18270122306038816650 20642791 13 17843687660149858298 21285901 2 17772754866855635934 21304303 172 18057046800782460760 23559900 14 18343293761169170691 249057 25 17703793605357122889 249057 3 18201994392497273015 3103668 31 17830735357055758637 3298306 158 18124885809328366336 340366 18 18131061632697437671 3411729 13 18262514922472284488 4066623 53 18261392204656700213 44802255 64 17252613647359251044 46194498 28 18335419062758497933 5081480 168 18259978258477802732 5219985 13 17760651764584317180 57724786 102 18334851753740390213 633830 44 18334563673362765819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.98 14.6 4.87 1.39 30.61 5.95 0.05 -4.28 3.48 -9.19 1.37 -1.63 0.28 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.183 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 22 18 23 5 19 14 15 17 8 26 12 20 10 24 7 2 25 3 21 6 9 4 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.28 10 -0.43 11 0.96 12 0.91 13 0.85 14 0.1 15 -0.04 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.22 25 0.54 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.13 33 0.4 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.52 8 -0.36 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 cation 1 9 donor 5 1 15 19 23 24 rings 6 14 16 18 20 21 22 rings 6 26 27 28 29 30 31 rings 6 8 9 13 14 16 17 rings 31 1 0 1 0 0 0 0 1 4