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11672396 167 18267861856705024407 117089 54 18409733937226367954 12013929 2 18113613501021823335 12013929 94 18411702063983851966 12107183 9 18270970176102074799 12539745 222 18060142003276913993 13248334 5 17975414938278982461 13947934 56 18333445430718195013 13947947 140 18335697217736402046 14040221 304 11025791002908048962 14347424 109 18058451087928004129 14725015 67 18410008862340327499 14965480 1 17916878903155882542 15064986 266 17313392218721297709 15152005 304 18337120058782201722 15198563 99 16153972605111269351 15274700 208 11891626771162320702 15347591 1 18408321090449426732 15419008 145 18343590625673248681 15684393 108 18041001778302385950 15685185 35 9655571912219726899 15773216 30 18190184684280464604 15779827 34 17488193587018977262 15803439 3 14273455873102737176 16067689 302 18411136974925805172 16067689 68 17988371390385018395 1818759 1 18334296465898270662 19246450 95 17988929938518764831 19301679 30 18201445736052081382 19841028 212 18334575776321571690 2026 5 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Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.312 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 25 62 93 19 83 78 73 87 44 63 34 96 47 13 80 29 85 38 94 33 98 36 90 22 43 21 54 91 65 39 41 92 81 75 7 53 72 77 32 60 14 67 40 30 31 23 59 76 46 55 89 49 18 52 17 6 74 70 69 86 48 10 99 56 27 50 82 45 66 84 28 95 11 71 35 42 64 68 12 9 61 58 16 88 20 24 51 37 8 26 4 5 15 79 2 97 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 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