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-1.1182 -1.2144 -0.2883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5187E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.6744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.06 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 17048546019709540718 11513181 2 18272651259453680166 12633257 1 18336809974932120562 13140716 1 18192413380778248904 13402501 40 18410005507749277712 14251757 5 18194704595839794598 14725015 67 18193817272411988401 14790565 3 18338240336755415957 16112460 7 18268722761344997963 16728300 4 16884940957038659875 20764821 26 18337379547936206198 20775438 99 17911481524326463823 21033648 29 18267575823617005978 23559900 14 18202001040642722274 3380486 145 18118982501228623281 463206 1 18118399777214115913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.73 9.86 6.87 1.69 0.98 1.11 -0.06 0.31 1.76 -0.78 0.68 0.63 0.16 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 118 46 84 114 113 54 86 42 49 47 117 33 92 88 19 28 106 99 90 58 71 50 13 21 31 97 7 89 37 79 110 20 48 119 94 101 109 53 16 61 100 104 80 6 116 85 67 52 57 8 62 120 96 98 55 41 30 82 35 66 23 65 36 83 10 81 17 40 74 111 43 22 103 26 5 18 87 29 4 34 12 76 59 107 64 95 63 73 11 38 77 69 25 75 45 72 39 60 105 51 2 32 108 68 115 44 70 93 56 78 3 9 112 102 27 91 14 15 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 18 0.36 2 -0.41 20 0.57 22 0.57 23 0.57 27 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 51 0.37 59 0.37 6 -0.57 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 17 25 26 hydrophobe 3 21 29 30 hydrophobe 35 6 6 0 0 0 0 0 1 32