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-1.9053 -1.2511 1.2219 -1.0639 1.4055 0.2636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396559C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16772644673656026468 11828422 8 15939253509938333004 11828532 37 17168715266588167675 12422481 6 18336822086993134898 12977781 61 18049433743501100238 13150687 139 16917077680980490134 14117953 113 18342744013897387190 1454969 45 12967130531931550761 14725015 67 18191871119466904423 15183329 4 18271536342680214881 15238133 3 17168150035263456115 15274700 34 18047766068500375883 15444296 9 18409724037162434780 18365409 1 17487612155440978959 19319366 153 17418088797822937806 20465049 17 8502655909022718370 20511986 3 17988351658967662859 20587220 17 17632294532718520925 20715895 44 18412263951793324875 20775438 99 17690252947023859741 24771750 20 17840026574572299673 24893992 56 16660365901298385825 25223398 141 16153974760878837821 394071 54 18412270523736384943 4093350 32 18131350765906324199 513532 50 18408893914563569455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 16.21 4.12 2.51 28.37 0.14 -0.63 -2.66 6.79 -2.64 -2.93 -1.62 0.09 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1729.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 437 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 39 46 68 64 34 35 87 50 43 75 45 30 33 17 77 57 67 37 26 79 20 52 27 82 32 83 76 55 81 80 24 5 63 44 73 31 11 47 59 25 21 40 36 88 8 86 18 6 15 38 14 16 66 61 13 29 9 42 69 65 74 19 78 58 23 49 3 62 7 71 85 70 60 10 54 84 4 56 28 41 51 53 12 72 2 22 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1