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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 3.3567 -4.645 -2.7133 1.5316 1.8158 -2.4677 -1.8923 -4.289 -0.0713 0.5513 1.2675 -1.2275 -0.4698 -1.8045 -2.9727 0.2968 3.0799 4.1401 -0.6285 -3.7947 5.4685 4.2651 -3.1264 1.6681 6.2092 5.0054 6.3562 -0.2452 2.0638 1.1201 -5.0841 -6.1571 0.5172 -7.124 0.5647 0.2105 1.2685 1.7385 -1.007 -1.3958 -3.5829 3.8406 -2.7536 -4.4316 -3.1655 4.8133 3.2801 5.3128 6.1157 2.4272 4.3937 5.1526 7.2058 5.7066 7.0141 6.8381 -1.027 3.1232 -4.6768 -5.163 -5.5443 -4.4291 -5.6886 -6.7199 -0.0487 -0.1322 1.0215 -7.6 -6.6179 -7.912 1.8547 -1.649 3.3632 -5.9819 1.2482 1.124 -2.5562 1.8649 0.6122 1.2404 0.8729 1.4092 -0.881 -1.2054 -0.2823 -2.0519 1.5344 1.4215 -3.0971 -0.5429 0.9576 2.7414 2.2001 -2.3584 2.0577 3.8211 3.3246 -4.4257 -3.6832 -4.7005 2.8513 3.4655 -6.979 2.4296 0.6174 2.248 1.706 0.0071 2.4817 1.1067 -0.4729 0.6423 -3.0812 0.3174 -0.7535 2.5549 3.125 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16971675300826232314 10675989 125 18267021648493318872 10721379 63 18126288527892552956 11062273 19 18266179422907981446 11297010 23 18266165145988472916 12788726 201 17901934572404991282 13540713 4 18043264457368022969 138480 1 17835244441888901298 140371 6 17908139880444525986 14790565 3 18342471356209090554 14866123 147 17838065054012638722 15042514 8 17834684068578299674 15082195 135 18195514910207953975 15230672 131 18409452506163954022 15400415 2 18411699919856694096 15439362 3 18120370952286427277 15927050 60 18341888593904134367 16114785 44 18125987502340969909 167882 2 18265893553841766031 16988056 13 17543895824595543572 19319366 153 18272077263140064413 19958102 18 18339364188299955798 20554085 129 18129641050842236104 20775438 99 18192691394813653127 21033648 29 18269544095840441320 22149856 69 18264504893323848921 23559900 14 18122056499685547067 23569943 247 14331197770762338092 24771750 20 18336274427133954414 255183 313 17909292482369211651 3103668 31 17977091694096403311 4015057 19 17760655767820274187 4017518 198 18411422774876652126 4403749 210 18264485259730573880 4409770 3 18121210141487362263 46194498 28 17973434400636648669 5171179 24 17614837414241608061 5265222 85 18193007130470170564 563151 97 18340479058720421039 6058803 2 17826221085505412312 6669772 16 18340206293335746783 6898599 12 18191588773181532044 9981440 41 18408323319399088563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 13.02 8.5 1.17 1.47 17.27 0.07 -23.82 -1.66 -2.19 -2.43 0.5 -0.54 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1406.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 13 19 15 20 22 23 18 25 12 17 3 11 26 7 30 16 2 28 27 14 21 6 10 24 8 5 9 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.57 18 0.06 19 -0.15 2 -0.68 20 0.28 23 0.69 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 43 0.27 5 -0.51 50 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 14 16 19 rings 6 16 19 24 28 29 30 rings 6 18 21 22 25 26 27 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 2