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ncbi.nlm.nih.gov 2012.11.26 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 21120745 212 17906770164093128716 21639891 77 18265331896869043579 22956985 138 17254268441705613474 24893989 43 14001939203132963608 283562 15 18340760430618228269 3380486 145 17556841835488831084 376196 1 17700696147377598956 3886686 26 18335975390568661332 4616759 239 18266998688373297200 469060 322 18191885448248079857 6058803 2 17334475131241489093 6679774 75 17391946668154762778 6697151 62 17908979156126296431 7288768 16 17985547749999068632 79837 15 18337959978475139210 9981440 41 18189897504905806009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 10.97 9.33 1.96 30.72 5.64 0 -2.28 -3.42 -17.35 -7.83 -0.18 -1.22 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1449.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 5 8 21 9 14 20 25 10 22 12 6 34 4 3 31 36 23 37 7 18 11 19 32 30 29 2 24 13 38 26 35 27 28 15 17 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 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 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