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7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18410858733115021752 1100329 8 18194138519423994259 11049842 53 18047777922456554398 11135609 149 17257069993266216895 11297750 10 17831288768614419551 11315621 246 8141790725773504048 12293681 160 18267843057210254549 12741549 16 17773038781220634611 12788726 201 18270946965202352633 13140716 1 18267594682992625341 13540713 4 17251724151037176183 13540713 5 17407377162994334541 140371 6 18340497728284062476 14565420 104 17695359074639379665 14705955 166 18272641347354911040 14955137 171 17261607677674439260 15361156 5 18201156642077818092 15463212 79 18053946147511519744 15927050 60 17908154178802266871 15950262 2 15264563239360268651 16090146 7 18262244322115533909 16096371 109 17473829420461804416 16114785 44 18271536290549971833 18603816 31 14851595588446881080 19246450 95 17326870900497411680 19319366 153 17837497345097900457 20739085 24 15535034037613037957 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Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.06 2 -0.68 20 0.57 21 -0.15 22 0.28 27 -0.15 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 25 26 rings 5 7 11 15 18 21 rings 6 18 21 27 29 30 31 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 2