2336 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 2 3 4 6 7 5 10 9 11 8 16 12 14 13 15 9 17 21 12 22 13 23 24 25 18 26 18 27 19 28 20 29 30 20 31 32 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 0.3029 1.7016 -0.6423 -0.1359 -2.0482 2.1726 2.6351 -2.4605 -1.5052 -0.1243 0.801 1.248 2.1687 3.5527 4.0095 -3.0763 -3.8267 4.4645 -4.4309 -4.8064 -1.8352 -0.7834 0.4741 1.5801 2.8649 3.9298 4.7396 -2.8431 -4.1425 5.531 -5.1874 -5.8571 -0.2099 0.055 0.8505 -1.5515 0.5463 1.3855 -1.0102 -0.8094 -1.831 2.1658 -2.5939 2.4294 -2.3278 1.6377 -0.7305 1.5235 -1.1413 0.5854 1.1802 -0.1536 -2.8706 3.0302 -3.6322 3.4656 -3.1639 2.6582 -1.5373 2.5851 -2.1832 0.7911 1.9595 -0.4267 0 0.0001 0.0001 0 0 0 0 0 0 0.0002 0.0001 0.0002 0 -0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0002 0 0.0001 0.0002 0.0001 0.0002 -0.0001 -0.0002 -0.0002 -0.0002 0.0001 -0.0001 -0.0004 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000092000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17474107597041034351 10608611 8 18408884010416028565 10616163 171 18339363079818929087 10967382 1 18410855430179467750 11132069 177 18410569591547730472 11471102 20 18410571786144019975 11578080 2 16879900834206685870 12011746 2 18410576179958874038 12236239 1 17775286054375711001 12592029 89 18408888442484765811 12838862 33 18339059558616890888 13132413 78 18413108355306460661 13140716 1 18337945796608919304 138480 1 18050285860559955202 13862211 1 18410569565968103442 14178342 30 17763445615372071976 14790565 3 18337117885818296300 15196674 1 18410855464428410342 15442244 35 18195809570248596187 15536298 74 18343021081678437158 1601671 61 18410293597017926092 16945 1 18050005794268558020 19591789 44 18410856606889977447 200 152 18131627903002872157 20028762 73 18057603359804531679 20645477 70 18342739581122086991 20905425 154 18196653995342245622 21267235 1 18411146822167411406 21421861 104 17825665556226201026 221490 88 18408893931659022859 23227448 37 18341611563912632919 2334 1 18338799034653667234 23402539 116 18271517667692796470 23463225 33 18409166593103859436 23558518 356 17685207670521507858 23559900 14 18269270162899518230 238 59 17757506912304398541 25 1 18408037420437432942 2748010 2 18338520845395594310 335352 9 18338516339901093630 33824 294 18409446977438516850 34934 24 18411975849623768126 350125 39 18338240491626829041 3680242 22 18262798450068777842 474 4 18187085091347551309 5104073 3 18410011035229711795 6138700 20 18338520734185789854 69090 78 18341328972059457807 7364860 26 18341050731114090702 7832392 63 18341326790210946126 9709674 26 18410580591049152887 9981440 41 17255116169498128648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.59 8.12 2.7 0.62 3.29 0.28 0 -1.12 0 -0.88 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.115 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 6 1 2 3 6 10 12 rings 6 1 2 4 7 11 13 rings 6 1 3 4 5 8 9 rings 6 2 6 7 14 15 18 rings 6 5 8 16 17 19 20 rings 20 0 0 0 0 0 0 0 1 1