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2.1454 -2.2245 2.0698 1.082 1.8285 1.8253 -1.1178 -1.8522 -1.8353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418A10200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.3064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978791543014223967 10940486 97 18261965128167890860 11056379 131 18337958999370126420 11136131 41 18189333464574621611 11763715 3 17758137155615684316 11796584 16 18341335505844016038 12293681 160 17774437149078123024 12788726 201 18045228386471192266 13540713 4 17393052738582922557 13540713 5 17839444615415424749 13757389 114 18337404793743929676 138480 1 17113819588137919685 140371 6 17258773149693230449 14508225 48 17980754158542729503 14790565 3 18266460901630955217 14866123 147 18339646749576682235 14955137 171 17830184850339778339 15042514 8 18266461103758214243 15230672 131 18264774260571194374 15420108 30 18263355897958102205 15439362 3 17977383828785958796 15927050 60 18340204077186090246 16087824 20 18411418441597372399 167882 2 17977383828828040057 16988056 13 16533403853749835516 16990350 14 17691130331802974720 17913733 40 18124613998028663665 17980427 26 17836072386802555677 18785283 64 17687464564229703137 21033648 29 18342448210916046104 21033650 10 18117301292621587484 21133410 127 17465669987891543964 23536364 44 18122882482000211159 23559900 14 16969980948584809027 23929065 36 18197761379545010936 24771750 20 17904494999635780077 249999 5 17977668602271107825 255183 313 18198646448256859627 3103668 31 18264478650677173999 4409770 3 18409445921261657773 508706 21 18342748429102636406 5385378 56 18051139094415439577 57124632 79 17977942384771636545 59755656 520 18338793412536865036 6669772 16 18126288545077573852 6700243 42 17696234578268818668 77188 2 17762899170835511645 79837 15 18409450280104869833 9896288 288 18335991916927811131 9981440 41 18264493892973262673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.87 12.21 8.67 0.96 24.52 8.3 0.03 -13.74 0.33 -15.09 0.05 0.81 0.28 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 45 11 7 14 12 47 13 41 24 51 37 52 38 17 31 53 39 16 29 49 48 55 28 54 40 6 46 10 5 35 4 22 50 42 18 34 30 56 15 9 44 27 33 20 26 19 3 43 21 25 2 32 36 23 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 11 0.37 12 0.37 13 0.72 14 0.41 16 0.31 17 -0.15 18 -0.15 19 0.51 2 -0.36 20 0.08 21 0.08 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.19 3 -0.36 4 -0.84 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 13 cation 6 15 16 17 18 20 21 rings 6 22 23 24 25 26 29 rings 6 4 8 9 10 11 12 rings 6 5 6 13 14 15 16 rings 29 0 0 0 0 0 0 0 1 3